REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 03-AUG-04 1U7I COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; SOURCE 3 ORGANISM_TAXID: 208964; SOURCE 4 STRAIN: PAO1; SOURCE 5 GENE: PA1358; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET15B AUTHOR J.OSIPIUK,X.XU,A.SAVCHENKO,A.EDWARDS,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 10 8 HET MSE A 20 8 HET MSE A 105 8 HET MSE B 1 12 HET MSE B 10 8 HET MSE B 20 8 HET MSE B 105 8 >HIS.A 0 0.54 26.35 45.83 -0.93 27.20 44.58 -0.20 26.77 45.21 3 0 1000.00 -999 ? >MET?A 1 3.18 21.96 49.36 0.84 19.66 51.26 2.01 20.81 50.31 2 0 1000.00 -999 ? >SER.A 2 6.85 21.40 50.13 7.55 21.67 52.46 7.20 21.53 51.29 2 0 1000.00 -999 ? >ALA.A 3 8.79 19.56 47.44 8.09 19.68 46.10 8.44 19.62 46.77 2 0 1000.00 -999 ? >ARG^A 4 15.66 16.89 47.73 16.81 14.21 46.64 16.23 15.55 47.18 2 0 1000.00 -999 ? >VAL^A 5 13.71 20.92 43.81 12.59 22.63 42.91 13.15 21.77 43.36 3 0 1000.00 -999 ? >ARG^A 6 18.58 19.69 45.32 17.34 20.44 48.03 17.96 20.07 46.67 2 0 1000.00 -999 ? >PRO^A 7 20.88 21.63 40.63 18.93 20.73 39.96 19.91 21.18 40.30 3 0 1000.00 -999 ? >PHE^A 8 17.94 15.72 36.29 17.56 13.11 35.37 17.75 14.42 35.83 3 0 1000.00 -999 ? >LEU^A 9 23.46 16.97 34.53 24.64 18.69 35.16 24.05 17.83 34.85 3 0 1000.00 -999 ? >MET?A 10 20.95 14.56 31.42 17.53 13.25 29.25 19.24 13.91 30.34 2 0 1000.00 -999 ? >PHE^A 11 25.88 13.72 31.21 26.96 15.56 32.99 26.42 14.64 32.10 3 0 1000.00 -999 ? >GLN^A 12 21.88 13.06 25.21 21.31 14.21 23.56 21.59 13.63 24.39 2 0 1000.00 -999 ? >GLY.A 13 25.32 8.30 25.78 25.08 8.65 26.53 25.20 8.47 26.16 1 0 1000.00 -999 ? >VAL.A 14 27.72 7.30 28.58 28.05 5.15 28.93 27.88 6.23 28.76 3 0 1000.00 -999 ? >GLN~A 15 29.00 11.44 28.02 28.74 13.28 27.05 28.87 12.36 27.53 2 0 1000.00 -999 ? >ALA~A 16 27.63 10.87 33.74 26.26 10.41 34.18 26.94 10.64 33.96 2 0 1000.00 -999 ? >GLU~A 17 31.17 7.07 37.19 30.90 5.07 37.82 31.03 6.07 37.50 2 0 1000.00 -999 ? >ALA~A 18 33.07 10.58 34.08 33.38 10.47 32.64 33.22 10.52 33.36 2 0 1000.00 -999 ? >ALA~A 19 31.43 13.98 34.57 30.15 14.46 33.93 30.79 14.22 34.25 2 0 1000.00 -999 ? >MET?A 20 30.79 13.38 38.29 27.29 11.35 39.72 29.04 12.36 39.01 2 0 1000.00 -999 ? >ASN~A 21 35.03 10.94 38.19 34.21 9.04 38.81 34.62 9.99 38.50 2 0 1000.00 -999 ? >PHE~A 22 35.84 17.00 35.13 36.87 19.47 34.32 36.36 18.23 34.72 3 0 1000.00 -999 ? >TYR~A 23 31.36 18.10 37.62 30.30 18.53 35.07 30.83 18.32 36.34 3 0 1000.00 -999 ? >LEU~A 24 34.19 14.51 42.66 32.35 13.64 43.33 33.27 14.08 42.99 3 0 1000.00 -999 ? >SER~A 25 38.08 16.61 41.38 38.60 16.87 39.00 38.34 16.74 40.19 2 0 1000.00 -999 ? >LEU~A 26 36.43 20.96 40.15 36.79 20.98 38.00 36.61 20.97 39.07 3 0 1000.00 -999 ? >PHE~A 27 33.95 22.14 43.58 33.22 24.09 41.77 33.59 23.12 42.68 3 0 1000.00 -999 ? >ASP.A 28 37.84 20.50 49.06 38.79 19.22 50.43 38.32 19.86 49.74 2 0 1000.00 -999 ? >ASP.A 29 33.00 20.55 50.42 31.32 19.96 51.66 32.16 20.25 51.04 2 0 1000.00 -999 ? >ALA^A 30 32.15 17.07 47.08 32.67 17.53 45.73 32.41 17.30 46.40 2 0 1000.00 -999 ? >GLU^A 31 29.53 13.47 49.04 29.33 12.76 51.04 29.43 13.12 50.04 2 0 1000.00 -999 ? >ILE^A 32 29.23 9.95 44.13 29.36 9.40 42.81 29.29 9.68 43.47 3 0 1000.00 -999 ? >LEU^A 33 24.70 11.69 47.63 25.09 13.46 48.81 24.90 12.57 48.22 3 0 1000.00 -999 ? >GLN^A 34 21.70 8.65 46.81 19.69 9.45 46.82 20.70 9.05 46.81 2 0 1000.00 -999 ? >ILE^A 35 26.10 6.03 41.89 27.29 5.60 41.31 26.70 5.82 41.60 3 0 1000.00 -999 ? >GLN^A 36 20.72 1.70 40.44 18.61 1.45 40.73 19.67 1.58 40.58 2 0 1000.00 -999 ? >ARG^A 37 28.08 1.84 37.70 29.31 2.61 40.42 28.70 2.23 39.06 2 0 1000.00 -999 ? >TYR.A 38 21.13 0.93 33.04 19.22 2.89 32.47 20.17 1.91 32.75 3 0 1000.00 -999 ? >GLY.A 39 22.93 -4.12 35.09 22.58 -3.65 34.46 22.76 -3.89 34.77 1 0 1000.00 -999 ? >ALA.A 40 22.28 -6.36 32.09 22.69 -7.82 32.10 22.49 -7.09 32.09 2 0 1000.00 -999 ? >GLU.A 41 17.72 -4.07 34.03 19.49 -3.47 35.08 18.61 -3.77 34.56 2 0 1000.00 -999 ? >GLY.A 42 18.54 -2.39 30.11 18.22 -2.50 30.87 18.38 -2.44 30.49 1 0 1000.00 -999 ? >PRO.A 43 15.84 1.48 29.58 17.16 -0.32 29.41 16.50 0.58 29.50 3 0 1000.00 -999 ? >GLY.A 44 20.67 1.61 29.07 20.56 0.80 29.23 20.62 1.20 29.15 1 0 1000.00 -999 ? >PRO.A 45 24.70 2.09 27.80 23.49 0.40 28.61 24.10 1.24 28.21 3 0 1000.00 -999 ? >GLU.A 46 26.20 -4.22 32.76 26.31 -6.33 32.71 26.25 -5.27 32.73 2 0 1000.00 -999 ? >GLY.A 47 27.57 0.00 33.77 26.93 0.34 33.42 27.25 0.17 33.60 1 0 1000.00 -999 ? >SER.A 48 26.11 3.33 32.65 24.17 3.14 31.18 25.14 3.23 31.91 2 0 1000.00 -999 ? >VAL^A 49 24.30 5.54 35.13 25.10 7.23 36.26 24.70 6.39 35.70 3 0 1000.00 -999 ? >LEU^A 50 20.12 3.48 36.31 18.13 2.88 36.92 19.12 3.18 36.61 3 0 1000.00 -999 ? >LYS^A 51 20.34 7.46 38.32 19.03 11.10 41.09 19.69 9.28 39.71 2 0 1000.00 -999 ? >ALA^A 52 22.85 9.33 40.49 24.27 9.28 39.95 23.56 9.30 40.22 2 0 1000.00 -999 ? >LEU^A 53 21.95 12.14 44.09 20.90 13.76 45.09 21.43 12.95 44.59 3 0 1000.00 -999 ? >PHE^A 54 27.19 14.99 41.56 27.02 16.79 39.43 27.11 15.89 40.50 3 0 1000.00 -999 ? >ARG^A 55 26.91 16.90 49.61 29.63 17.31 51.01 28.27 17.11 50.31 2 0 1000.00 -999 ? >LEU^A 56 29.47 20.80 43.90 30.11 19.78 42.09 29.79 20.29 42.99 3 0 1000.00 -999 ? >GLY.A 57 29.45 21.76 48.62 28.94 21.21 48.25 29.20 21.48 48.43 1 0 1000.00 -999 ? >ASP.A 58 25.48 23.24 50.82 25.39 25.19 49.92 25.43 24.22 50.37 2 0 1000.00 -999 ? >GLN^A 59 24.03 22.70 44.03 22.01 23.22 44.42 23.02 22.96 44.23 2 0 1000.00 -999 ? >SER^A 60 23.16 18.34 45.30 22.77 17.24 47.45 22.96 17.79 46.38 2 0 1000.00 -999 ? >VAL^A 61 22.73 17.58 41.61 24.01 18.79 40.34 23.37 18.19 40.98 3 0 1000.00 -999 ? >HIS^A 62 18.53 14.67 40.74 17.10 14.84 42.27 17.81 14.76 41.50 3 0 1000.00 -999 ? >CYH^A 63 22.27 13.11 36.72 24.95 12.36 37.34 23.61 12.74 37.03 2 0 1000.00 -999 ? >ILE^A 64 20.18 9.97 33.99 18.78 10.26 33.75 19.48 10.11 33.87 3 0 1000.00 -999 ? >ASP^A 65 24.01 7.47 31.18 26.00 7.95 31.70 25.00 7.71 31.44 2 0 1000.00 -999 ? >SER^A 66 20.40 8.73 28.54 18.64 9.69 27.23 19.52 9.21 27.89 2 0 1000.00 -999 ? >HIS.A 67 18.82 4.27 26.67 16.85 4.13 27.37 17.83 4.20 27.02 3 0 1000.00 -999 ? >VAL.A 68 18.01 7.98 23.99 15.84 8.03 24.06 16.93 8.00 24.03 3 0 1000.00 -999 ? >ARG.A 69 22.45 9.31 22.49 25.43 8.77 22.01 23.94 9.04 22.25 2 0 1000.00 -999 ? >HIS.A 70 16.85 13.84 23.12 15.99 12.55 24.53 16.42 13.20 23.82 3 0 1000.00 -999 ? >ALA.A 71 19.15 16.92 18.77 18.23 17.55 17.71 18.69 17.24 18.24 2 0 1000.00 -999 ? >PHE.A 72 17.90 18.72 23.45 16.83 16.70 25.04 17.36 17.71 24.24 3 0 1000.00 -999 ? >ASP.A 73 23.77 19.99 23.19 25.66 19.76 24.23 24.72 19.88 23.71 2 0 1000.00 -999 ? >PHE.A 74 24.56 20.27 28.82 24.23 18.02 30.39 24.40 19.15 29.60 3 0 1000.00 -999 ? >THR.A 75 23.42 25.47 26.37 21.40 25.69 25.62 22.41 25.58 26.00 2 0 1000.00 -999 ? >PRO.A 76 25.82 29.01 26.37 24.27 28.15 27.73 25.04 28.58 27.05 3 0 1000.00 -999 ? >ALA.A 77 20.74 29.34 29.17 19.51 28.94 28.38 20.12 29.14 28.78 2 0 1000.00 -999 ? >PHE^A 78 19.27 25.45 33.44 18.01 24.51 35.72 18.64 24.98 34.58 3 0 1000.00 -999 ? >SER^A 79 24.30 26.98 33.94 24.64 29.42 34.09 24.47 28.20 34.01 2 0 1000.00 -999 ? >PHE^A 80 26.46 24.04 37.70 25.30 21.54 37.93 25.88 22.79 37.81 3 0 1000.00 -999 ? >PHE^A 81 26.92 32.19 39.27 28.00 34.71 39.74 27.46 33.45 39.51 3 0 1000.00 -999 ? >VAL^A 82 30.22 29.42 41.29 31.60 27.75 41.08 30.91 28.59 41.19 3 0 1000.00 -999 ? >ASP^A 83 30.08 32.38 45.08 28.18 33.10 44.51 29.13 32.74 44.80 2 0 1000.00 -999 ? >CYH.A 84 34.76 31.53 44.05 35.19 30.71 41.44 34.98 31.12 42.74 2 0 1000.00 -999 ? >GLU.A 85 36.24 30.08 48.52 37.06 28.42 49.50 36.65 29.25 49.01 2 0 1000.00 -999 ? >SER~A 86 40.08 33.46 45.76 41.25 31.36 45.94 40.66 32.41 45.85 2 0 1000.00 -999 ? >ASN~A 87 43.20 35.34 42.57 42.56 36.86 41.27 42.88 36.10 41.92 2 0 1000.00 -999 ? >ALA~A 88 43.94 30.93 43.15 44.57 30.45 44.45 44.26 30.69 43.80 2 0 1000.00 -999 ? >GLN~A 89 38.35 28.10 43.78 36.89 27.95 45.30 37.62 28.03 44.54 2 0 1000.00 -999 ? >ILE~A 90 38.55 32.29 39.96 38.17 33.47 39.30 38.36 32.88 39.63 3 0 1000.00 -999 ? >GLU~A 91 43.80 32.47 38.23 45.62 33.35 38.80 44.71 32.91 38.52 2 0 1000.00 -999 ? >ARG~A 92 42.95 23.85 41.47 40.22 23.85 42.91 41.59 23.85 42.19 2 0 1000.00 -999 ? >LEU~A 93 37.60 26.69 38.83 36.73 25.73 40.56 37.17 26.21 39.70 3 0 1000.00 -999 ? >ALA~A 94 38.93 28.17 34.81 39.27 29.64 34.63 39.10 28.90 34.72 2 0 1000.00 -999 ? >GLU~A 95 44.17 24.89 33.95 44.76 24.89 31.93 44.47 24.89 32.94 2 0 1000.00 -999 ? >ALA~A 96 40.33 22.81 34.52 40.04 22.28 35.90 40.19 22.55 35.21 2 0 1000.00 -999 ? >LEU~A 97 35.86 24.51 33.77 34.52 24.02 35.43 35.19 24.27 34.60 3 0 1000.00 -999 ? >SER~A 98 38.15 25.00 29.85 40.06 26.39 30.20 39.11 25.70 30.03 2 0 1000.00 -999 ? >ASP~A 99 41.26 21.27 30.35 42.80 19.99 29.57 42.03 20.63 29.96 2 0 1000.00 -999 ? >GLY.A 100 38.78 20.15 26.40 38.54 20.86 26.72 38.66 20.51 26.56 1 0 1000.00 -999 ? >GLY.A 101 36.02 22.77 26.68 36.72 23.01 26.34 36.37 22.89 26.51 1 0 1000.00 -999 ? >LYS^A 102 35.42 26.32 25.47 32.15 25.07 20.32 33.79 25.69 22.90 2 0 1000.00 -999 ? >ALA^A 103 36.18 29.65 27.05 37.60 30.20 27.21 36.89 29.93 27.13 2 0 1000.00 -999 ? >LEU^A 104 31.57 31.05 26.42 30.54 29.35 25.44 31.05 30.20 25.93 3 0 1000.00 -999 ? >MET?A 105 34.11 34.43 28.21 30.44 36.34 29.34 32.28 35.39 28.78 2 0 1000.00 -999 ? >PRO^A 106 38.19 34.22 26.80 37.16 34.13 28.74 37.68 34.17 27.77 3 0 1000.00 -999 ? >LEU^A 107 39.83 33.86 33.47 39.98 33.86 35.65 39.90 33.86 34.56 3 0 1000.00 -999 ? >GLY^A 108 39.13 38.48 33.15 38.52 38.19 33.64 38.83 38.33 33.40 1 0 1000.00 -999 ? >ASP.A 109 38.76 42.53 35.54 37.76 43.91 36.82 38.26 43.22 36.18 2 0 1000.00 -999 ? >TYR.A 110 34.15 40.19 31.86 35.27 38.32 30.11 34.71 39.25 30.98 3 0 1000.00 -999 ? >GLY.A 111 33.86 45.27 35.49 33.56 44.61 35.77 33.71 44.94 35.63 1 0 1000.00 -999 ? >PHE.A 112 30.18 41.95 36.48 30.63 39.55 35.13 30.40 40.75 35.81 3 0 1000.00 -999 ? >SER.A 113 33.50 41.81 39.98 33.38 39.70 38.80 33.44 40.76 39.39 2 0 1000.00 -999 ? >GLN.A 114 39.21 40.46 41.92 40.03 39.97 43.84 39.62 40.21 42.88 2 0 1000.00 -999 ? >ARG^A 115 40.39 38.10 37.26 42.41 40.39 37.66 41.40 39.24 37.46 2 0 1000.00 -999 ? >PHE^A 116 32.35 36.54 35.05 30.14 35.17 34.05 31.25 35.85 34.55 3 0 1000.00 -999 ? >ALA^A 117 34.79 33.55 33.42 35.92 32.55 33.56 35.35 33.05 33.49 2 0 1000.00 -999 ? >TRP^A 118 29.66 30.35 30.01 26.40 32.35 30.97 28.03 31.35 30.49 3 0 1000.00 -999 ? >LEU^A 119 34.28 27.42 31.25 35.60 28.97 32.05 34.94 28.19 31.65 3 0 1000.00 -999 ? >ALA^A 120 31.63 25.30 28.63 31.09 25.30 27.26 31.36 25.30 27.95 2 0 1000.00 -999 ? >ASP.A 121 33.00 21.57 31.38 31.24 20.44 31.55 32.12 21.00 31.46 2 0 1000.00 -999 ? >ARG.A 122 36.55 16.52 29.94 38.50 17.56 32.09 37.53 17.04 31.01 2 0 1000.00 -999 ? >PHE.A 123 31.33 16.21 30.50 33.23 14.50 31.57 32.28 15.35 31.03 3 0 1000.00 -999 ? >GLY.A 124 29.19 20.87 27.18 29.28 20.80 27.96 29.23 20.84 27.57 1 0 1000.00 -999 ? >VAL.A 125 27.91 22.15 30.54 27.27 21.00 32.26 27.59 21.57 31.40 3 0 1000.00 -999 ? >SER^A 126 28.13 25.91 31.18 27.28 27.32 29.38 27.71 26.62 30.28 2 0 1000.00 -999 ? >TRP^A 127 30.91 23.88 33.95 30.43 22.85 37.72 30.67 23.37 35.83 3 0 1000.00 -999 ? >GLN^A 128 28.06 31.73 34.29 26.42 33.00 34.66 27.24 32.37 34.47 2 0 1000.00 -999 ? >LEU^A 129 34.33 30.95 37.50 34.78 28.86 37.26 34.56 29.90 37.38 3 0 1000.00 -999 ? >ASN^A 130 31.39 35.25 40.07 31.37 37.36 40.20 31.38 36.30 40.14 2 0 1000.00 -999 ? >LEU^A 131 36.72 36.20 42.01 38.24 36.09 43.55 37.48 36.15 42.78 3 0 1000.00 -999 ? >ALA.A 132 33.31 39.04 44.04 32.31 38.80 45.14 32.81 38.92 44.59 2 0 1000.00 -999 ? >GLY.A 133 33.03 41.99 44.23 33.34 41.69 43.56 33.19 41.84 43.89 1 0 1000.00 -999 ? >MET?B 1 33.39 31.12 53.62 30.14 33.21 55.24 31.76 32.17 54.43 2 0 1000.00 -999 ? >SER.B 2 33.40 28.27 51.13 33.90 26.49 52.67 33.65 27.38 51.90 2 0 1000.00 -999 ? >ALA.B 3 32.76 28.34 47.39 33.67 27.81 46.31 33.21 28.08 46.85 2 0 1000.00 -999 ? >ARG^B 4 25.99 30.10 47.69 24.72 32.78 46.83 25.35 31.44 47.26 2 0 1000.00 -999 ? >VAL^B 5 27.67 26.35 43.41 28.74 24.74 42.34 28.20 25.55 42.88 3 0 1000.00 -999 ? >ARG^B 6 22.85 27.58 45.25 24.25 26.73 47.85 23.55 27.15 46.55 2 0 1000.00 -999 ? >PRO^B 7 20.28 25.96 40.67 22.22 26.73 39.93 21.25 26.35 40.30 3 0 1000.00 -999 ? >PHE^B 8 22.99 31.96 36.50 23.36 34.57 35.66 23.17 33.26 36.08 3 0 1000.00 -999 ? >LEU^B 9 17.34 30.77 35.04 16.33 28.99 35.72 16.83 29.88 35.38 3 0 1000.00 -999 ? >MET?B 10 19.55 33.36 31.88 22.73 34.84 29.43 21.14 34.10 30.66 2 0 1000.00 -999 ? >PHE^B 11 14.62 34.22 32.25 13.73 32.28 34.04 14.18 33.25 33.15 3 0 1000.00 -999 ? >GLN^B 12 18.13 35.11 25.94 18.45 33.92 24.22 18.29 34.51 25.08 2 0 1000.00 -999 ? >GLY.B 13 14.57 39.87 27.04 14.91 39.50 27.73 14.74 39.69 27.38 1 0 1000.00 -999 ? >VAL.B 14 12.48 40.75 30.09 12.19 42.86 30.60 12.33 41.80 30.35 3 0 1000.00 -999 ? >GLN~B 15 11.22 36.63 29.42 11.45 34.84 28.30 11.34 35.73 28.86 2 0 1000.00 -999 ? >ALA~B 16 13.07 36.93 35.07 14.45 37.43 35.41 13.76 37.18 35.24 2 0 1000.00 -999 ? >GLU~B 17 9.76 40.59 38.85 9.69 42.66 39.22 9.72 41.62 39.03 2 0 1000.00 -999 ? >ALA~B 18 7.70 37.17 35.78 7.34 37.33 34.35 7.52 37.25 35.06 2 0 1000.00 -999 ? >ALA~B 19 9.36 33.76 36.03 10.65 33.31 35.31 10.01 33.54 35.67 2 0 1000.00 -999 ? >MET?B 20 10.30 34.19 39.70 13.90 36.18 40.95 12.10 35.19 40.32 2 0 1000.00 -999 ? >ASN~B 21 6.07 36.58 40.04 6.76 38.38 40.94 6.42 37.48 40.49 2 0 1000.00 -999 ? >PHE~B 22 5.01 30.78 36.66 4.00 28.34 35.81 4.51 29.56 36.23 3 0 1000.00 -999 ? >TYR~B 23 9.67 29.47 38.83 10.57 29.12 36.20 10.12 29.30 37.51 3 0 1000.00 -999 ? >LEU~B 24 7.11 32.90 44.22 9.11 33.64 44.77 8.11 33.27 44.50 3 0 1000.00 -999 ? >SER~B 25 3.16 30.89 42.93 2.53 30.84 40.55 2.84 30.86 41.74 2 0 1000.00 -999 ? >LEU~B 26 4.72 26.57 41.47 4.27 26.63 39.36 4.50 26.60 40.41 3 0 1000.00 -999 ? >PHE~B 27 7.39 25.26 44.64 8.00 23.46 42.58 7.69 24.36 43.61 3 0 1000.00 -999 ? >ASP.B 28 3.38 27.89 50.18 1.37 27.93 49.40 2.37 27.91 49.79 2 0 1000.00 -999 ? >ASP.B 29 8.29 26.65 51.53 10.12 26.93 52.57 9.20 26.79 52.05 2 0 1000.00 -999 ? >ALA^B 30 9.58 30.20 48.40 8.96 29.89 47.05 9.27 30.04 47.72 2 0 1000.00 -999 ? >GLU^B 31 12.16 33.88 50.29 12.25 34.49 52.33 12.20 34.19 51.31 2 0 1000.00 -999 ? >ILE^B 32 12.46 37.41 45.52 12.23 38.04 44.25 12.35 37.73 44.88 3 0 1000.00 -999 ? >LEU^B 33 17.23 35.33 48.43 16.77 33.54 49.57 17.00 34.44 49.00 3 0 1000.00 -999 ? >GLN^B 34 20.14 38.22 47.39 22.18 37.61 47.20 21.16 37.92 47.30 2 0 1000.00 -999 ? >ILE^B 35 15.47 41.54 43.31 14.24 42.04 42.94 14.85 41.79 43.13 3 0 1000.00 -999 ? >GLN^B 36 20.91 45.55 41.20 23.01 45.76 41.40 21.96 45.65 41.30 2 0 1000.00 -999 ? >ARG^B 37 13.65 46.71 40.08 11.40 44.66 40.26 12.52 45.68 40.17 2 0 1000.00 -999 ? >TYR.B 38 19.47 46.69 33.87 21.21 44.69 33.08 20.34 45.69 33.48 3 0 1000.00 -999 ? >GLY.B 39 18.06 51.81 36.10 18.23 51.42 35.39 18.15 51.62 35.74 1 0 1000.00 -999 ? >ALA.B 40 17.50 54.38 33.34 17.04 55.80 33.61 17.27 55.09 33.48 2 0 1000.00 -999 ? >GLU.B 41 22.18 55.94 33.72 23.90 57.09 33.33 23.04 56.51 33.52 2 0 1000.00 -999 ? >GLY.B 42 20.86 50.68 30.75 21.33 50.87 31.41 21.09 50.77 31.08 1 0 1000.00 -999 ? >PRO.B 43 23.79 47.09 29.76 22.31 48.76 29.81 23.05 47.92 29.78 3 0 1000.00 -999 ? >GLY.B 44 19.00 46.54 30.02 19.08 47.36 30.15 19.04 46.95 30.09 1 0 1000.00 -999 ? >PRO.B 45 14.85 46.25 28.74 16.06 47.61 30.01 15.45 46.93 29.37 3 0 1000.00 -999 ? >GLU.B 46 14.22 52.05 34.71 13.88 54.10 34.79 14.05 53.08 34.75 2 0 1000.00 -999 ? >GLY.B 47 13.25 47.77 35.90 13.79 47.46 35.39 13.52 47.61 35.64 1 0 1000.00 -999 ? >SER.B 48 14.43 44.53 34.27 16.14 44.88 32.55 15.28 44.71 33.41 2 0 1000.00 -999 ? >VAL^B 49 16.56 42.15 36.36 15.86 40.43 37.52 16.21 41.29 36.94 3 0 1000.00 -999 ? >LEU^B 50 20.84 44.15 37.11 22.86 44.64 37.56 21.85 44.40 37.34 3 0 1000.00 -999 ? >LYS^B 51 20.71 40.00 38.95 22.40 36.25 41.44 21.55 38.13 40.19 2 0 1000.00 -999 ? >ALA^B 52 18.44 38.12 41.33 17.01 38.18 40.90 17.73 38.15 41.11 2 0 1000.00 -999 ? >LEU^B 53 19.50 35.10 44.70 20.69 33.44 45.51 20.09 34.27 45.11 3 0 1000.00 -999 ? >PHE^B 54 14.10 32.38 42.51 14.12 30.70 40.30 14.11 31.54 41.41 3 0 1000.00 -999 ? >ARG^B 55 14.79 30.08 50.42 12.10 29.83 51.88 13.45 29.95 51.15 2 0 1000.00 -999 ? >LEU^B 56 11.87 26.58 44.74 11.12 27.67 43.00 11.50 27.13 43.87 3 0 1000.00 -999 ? >GLY.B 57 12.21 25.46 49.46 12.72 26.01 49.06 12.46 25.73 49.26 1 0 1000.00 -999 ? >ASP.B 58 16.28 23.72 51.22 16.20 21.80 50.30 16.24 22.76 50.76 2 0 1000.00 -999 ? >GLN^B 59 17.28 24.57 44.32 19.32 24.01 44.49 18.30 24.29 44.40 2 0 1000.00 -999 ? >SER^B 60 18.40 28.81 45.70 20.62 29.40 46.54 19.51 29.11 46.12 2 0 1000.00 -999 ? >VAL^B 61 18.63 29.79 42.07 17.19 28.64 40.83 17.91 29.21 41.45 3 0 1000.00 -999 ? >HIS^B 62 22.69 32.72 41.01 24.20 32.46 42.45 23.44 32.59 41.73 3 0 1000.00 -999 ? >CYH^B 63 18.68 34.53 37.38 16.06 35.21 38.26 17.37 34.87 37.82 2 0 1000.00 -999 ? >ILE^B 64 20.54 37.77 34.62 21.92 37.43 34.28 21.23 37.60 34.45 3 0 1000.00 -999 ? >ASP^B 65 16.49 40.46 32.31 14.55 39.94 33.00 15.52 40.20 32.66 2 0 1000.00 -999 ? >SER^B 66 19.72 39.57 29.24 21.33 38.71 27.68 20.52 39.14 28.46 2 0 1000.00 -999 ? >HIS.B 67 20.88 44.13 26.84 22.95 44.49 26.93 21.92 44.31 26.89 3 0 1000.00 -999 ? >VAL.B 68 21.36 40.36 24.39 23.53 40.44 24.14 22.44 40.40 24.27 3 0 1000.00 -999 ? >ARG.B 69 17.15 39.44 23.01 15.26 41.66 24.01 16.20 40.55 23.51 2 0 1000.00 -999 ? >HIS.B 70 22.99 34.53 23.33 24.07 35.80 24.60 23.53 35.16 23.97 3 0 1000.00 -999 ? >ALA.B 71 20.49 31.49 19.05 21.35 30.94 17.92 20.92 31.21 18.49 2 0 1000.00 -999 ? >PHE.B 72 22.09 29.59 23.53 23.31 31.56 25.08 22.70 30.58 24.31 3 0 1000.00 -999 ? >ASP.B 73 16.09 28.67 24.10 14.78 29.48 25.73 15.44 29.08 24.92 2 0 1000.00 -999 ? >PHE.B 74 15.86 27.78 29.35 16.27 29.99 30.95 16.07 28.88 30.15 3 0 1000.00 -999 ? >THR.B 75 16.87 22.72 26.59 18.80 22.54 25.68 17.84 22.63 26.13 2 0 1000.00 -999 ? >PRO.B 76 14.48 19.18 26.59 16.08 20.00 27.87 15.28 19.59 27.23 3 0 1000.00 -999 ? >ALA.B 77 19.72 18.70 28.96 20.88 19.15 28.08 20.30 18.93 28.52 2 0 1000.00 -999 ? >PHE^B 78 21.53 22.32 33.32 22.96 23.05 35.55 22.24 22.68 34.44 3 0 1000.00 -999 ? >SER^B 79 16.51 20.85 34.12 16.16 18.43 34.14 16.34 19.64 34.13 2 0 1000.00 -999 ? >PHE^B 80 14.69 23.51 38.14 15.94 25.98 38.39 15.31 24.74 38.27 3 0 1000.00 -999 ? >PHE^B 81 14.21 15.30 39.31 13.12 12.78 39.66 13.66 14.04 39.48 3 0 1000.00 -999 ? >VAL^B 82 11.00 17.98 41.66 9.60 19.66 41.59 10.30 18.82 41.63 3 0 1000.00 -999 ? >ASP^B 83 11.31 14.75 45.28 13.20 14.12 44.54 12.25 14.44 44.91 2 0 1000.00 -999 ? >CYH^B 84 6.60 15.70 44.63 5.96 16.72 42.12 6.28 16.21 43.37 2 0 1000.00 -999 ? >GLU.B 85 5.92 16.45 49.50 5.66 17.45 51.37 5.79 16.95 50.43 2 0 1000.00 -999 ? >SER~B 86 1.37 13.86 46.53 0.09 15.92 46.92 0.73 14.89 46.72 2 0 1000.00 -999 ? >ASN~B 87 -1.78 12.06 43.40 -2.47 11.85 41.42 -2.13 11.95 42.41 2 0 1000.00 -999 ? >ALA~B 88 -2.62 16.42 43.95 -3.39 16.92 45.18 -3.00 16.67 44.56 2 0 1000.00 -999 ? >GLN~B 89 3.00 19.12 44.77 4.49 18.89 46.22 3.74 19.00 45.49 2 0 1000.00 -999 ? >ILE~B 90 2.66 15.22 40.60 2.99 14.06 39.86 2.83 14.64 40.23 3 0 1000.00 -999 ? >GLU~B 91 -2.72 15.11 39.07 -4.62 14.27 39.43 -3.67 14.69 39.25 2 0 1000.00 -999 ? >ARG~B 92 -1.43 23.58 42.81 1.46 23.67 43.74 0.02 23.62 43.28 2 0 1000.00 -999 ? >LEU~B 93 3.55 20.81 39.79 4.52 21.71 41.51 4.03 21.26 40.65 3 0 1000.00 -999 ? >ALA~B 94 2.06 19.56 35.70 1.70 18.10 35.49 1.88 18.83 35.60 2 0 1000.00 -999 ? >GLU~B 95 -3.38 22.37 34.64 -5.20 21.30 34.47 -4.29 21.83 34.56 2 0 1000.00 -999 ? >ALA~B 96 0.64 24.96 35.76 0.99 25.36 37.18 0.81 25.16 36.47 2 0 1000.00 -999 ? >LEU~B 97 5.07 23.28 34.76 6.43 23.73 36.43 5.75 23.51 35.59 3 0 1000.00 -999 ? >SER~B 98 2.61 23.02 30.89 0.82 21.47 31.30 1.71 22.25 31.10 2 0 1000.00 -999 ? >ASP~B 99 -0.47 26.67 31.81 -2.02 28.02 31.20 -1.24 27.35 31.50 2 0 1000.00 -999 ? >GLY.B 100 1.73 28.14 27.77 1.99 27.40 28.02 1.86 27.77 27.89 1 0 1000.00 -999 ? >GLY.B 101 4.48 25.52 27.63 3.72 25.27 27.37 4.10 25.39 27.50 1 0 1000.00 -999 ? >LYS^B 102 4.88 21.95 26.33 6.84 23.74 21.25 5.86 22.84 23.79 2 0 1000.00 -999 ? >ALA^B 103 4.34 18.53 27.87 3.00 17.90 28.17 3.67 18.22 28.02 2 0 1000.00 -999 ? >LEU^B 104 8.86 17.12 26.84 9.81 18.90 26.00 9.34 18.01 26.42 3 0 1000.00 -999 ? >MET?B 105 6.41 13.67 28.55 10.15 11.72 29.39 8.28 12.70 28.97 2 0 1000.00 -999 ? >PRO^B 106 2.33 13.88 27.32 3.40 13.99 29.27 2.86 13.93 28.29 3 0 1000.00 -999 ? >LEU^B 107 1.03 13.99 34.12 0.93 13.89 36.26 0.98 13.94 35.19 3 0 1000.00 -999 ? >GLY^B 108 1.57 9.45 33.60 2.28 9.69 34.00 1.92 9.57 33.80 1 0 1000.00 -999 ? >ASP.B 109 2.18 5.20 35.58 3.24 3.78 36.79 2.71 4.49 36.18 2 0 1000.00 -999 ? >TYR.B 110 6.63 7.74 31.88 5.38 9.66 30.30 6.00 8.70 31.09 3 0 1000.00 -999 ? >GLY.B 111 7.13 2.46 35.15 7.43 3.13 35.44 7.28 2.79 35.30 1 0 1000.00 -999 ? >PHE.B 112 10.77 5.77 36.06 10.30 8.21 34.76 10.53 6.99 35.41 3 0 1000.00 -999 ? >SER.B 113 7.68 5.73 39.87 7.74 7.88 38.75 7.71 6.81 39.31 2 0 1000.00 -999 ? >GLN.B 114 3.05 5.46 42.80 1.87 5.92 44.50 2.46 5.69 43.65 2 0 1000.00 -999 ? >ARG^B 115 0.61 9.55 37.71 -1.33 7.18 38.18 -0.36 8.36 37.95 2 0 1000.00 -999 ? >PHE^B 116 8.50 11.25 35.18 10.64 12.62 34.06 9.57 11.93 34.62 3 0 1000.00 -999 ? >ALA^B 117 5.99 14.32 33.86 4.89 15.31 34.16 5.44 14.82 34.01 2 0 1000.00 -999 ? >TRP^B 118 10.92 17.68 30.34 14.19 15.63 31.01 12.55 16.66 30.67 3 0 1000.00 -999 ? >LEU^B 119 6.40 20.56 32.03 5.11 18.93 32.78 5.76 19.74 32.40 3 0 1000.00 -999 ? >ALA^B 120 8.90 22.81 29.34 9.42 22.87 27.92 9.16 22.84 28.63 2 0 1000.00 -999 ? >ASP.B 121 7.60 26.30 32.39 9.34 27.50 32.60 8.47 26.90 32.50 2 0 1000.00 -999 ? >ARG.B 122 4.23 31.23 32.00 1.89 30.36 33.78 3.06 30.80 32.89 2 0 1000.00 -999 ? >PHE.B 123 9.26 31.80 31.81 7.42 33.37 33.14 8.34 32.58 32.47 3 0 1000.00 -999 ? >GLY.B 124 11.13 27.34 28.08 11.11 27.38 28.86 11.12 27.36 28.47 1 0 1000.00 -999 ? >VAL.B 125 12.66 25.85 31.25 13.36 26.90 33.02 13.01 26.37 32.14 3 0 1000.00 -999 ? >SER^B 126 12.49 22.05 31.69 13.22 20.74 29.75 12.86 21.40 30.72 2 0 1000.00 -999 ? >TRP^B 127 9.93 23.90 34.74 10.73 24.70 38.49 10.33 24.30 36.62 3 0 1000.00 -999 ? >GLN^B 128 12.73 16.06 34.41 14.41 14.79 34.59 13.57 15.43 34.50 2 0 1000.00 -999 ? >LEU^B 129 6.69 16.67 38.04 6.19 18.78 37.94 6.44 17.72 37.99 3 0 1000.00 -999 ? >ASN^B 130 9.78 12.20 40.19 9.82 10.10 40.26 9.80 11.15 40.23 2 0 1000.00 -999 ? >LEU^B 131 4.52 11.22 42.33 3.04 11.31 43.91 3.78 11.27 43.12 3 0 1000.00 -999 ? >ALA.B 132 7.82 8.18 44.16 9.02 8.29 45.07 8.42 8.24 44.61 2 0 1000.00 -999 ? >GLY.B 133 6.14 5.06 45.44 6.87 5.49 45.64 6.51 5.28 45.54 1 0 1000.00 -999 ?