REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 20-DEC-05 2FFS COMPND HYPOTHETICAL PROTEIN PA1206; 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: PA1206; 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 (MODIFIED) AUTHOR M.D.ZIMMERMAN,M.CHRUSZCZ,M.T.CYMBOROWSKI,S.WANG,O.KIRILLOVA, AUTHOR 2 T.SKARINA,O.ONOPRIYENKO,A.SAVCHENKO,A.EDWARDS,A.JOACHIMIAK,W.MINOR, AUTHOR 3 MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 16 HET MSE A 96 8 HET MSE A 137 8 HET MSE B 1 8 HET MSE B 96 8 HET MSE B 137 8 >MET?A 1 84.01 62.90 31.34 80.23 62.38 33.82 82.12 62.64 32.58 2 0 1000.00 -999 ? >GLN.A 2 87.83 59.22 34.28 88.83 59.07 36.17 88.33 59.14 35.23 2 0 1000.00 -999 ? >PHE^A 3 83.38 54.19 32.36 82.45 51.60 32.76 82.91 52.89 32.56 3 0 1000.00 -999 ? >HIS^A 5 84.79 48.26 34.77 84.16 46.27 34.94 84.48 47.27 34.85 3 0 1000.00 -999 ? >LEU^A 6 86.98 47.97 39.95 88.42 48.04 41.52 87.70 48.01 40.73 3 0 1000.00 -999 ? >VAL^A 7 87.67 44.08 37.42 87.76 43.37 35.38 87.71 43.73 36.40 3 0 1000.00 -999 ? >GLN^A 8 87.85 39.87 42.04 86.39 38.89 43.23 87.12 39.38 42.64 2 0 1000.00 -999 ? >VAL.A 9 91.15 39.18 38.92 93.14 39.78 38.22 92.15 39.48 38.57 3 0 1000.00 -999 ? >ASN.A 10 92.06 35.63 42.01 94.00 35.86 41.18 93.03 35.75 41.59 2 0 1000.00 -999 ? >THR.A 13 85.88 28.27 41.73 86.21 29.57 39.96 86.04 28.92 40.85 2 0 1000.00 -999 ? >LEU.A 17 88.85 30.11 36.28 87.95 30.69 34.28 88.40 30.40 35.28 3 0 1000.00 -999 ? >PRO.A 18 93.40 29.75 34.28 92.90 29.72 36.51 93.15 29.74 35.39 3 0 1000.00 -999 ? >VAL.A 19 94.77 31.93 39.74 94.52 31.78 41.95 94.64 31.86 40.84 3 0 1000.00 -999 ? >LEU.A 20 96.84 35.79 38.21 96.63 36.15 36.06 96.73 35.97 37.13 3 0 1000.00 -999 ? >ASP~A 21 101.28 35.72 41.78 103.05 36.45 40.79 102.16 36.08 41.29 2 0 1000.00 -999 ? >ARG~A 22 101.25 43.40 42.59 100.59 46.33 42.91 100.92 44.87 42.75 2 0 1000.00 -999 ? >LEU~A 23 105.16 39.27 39.32 106.85 38.67 38.28 106.01 38.97 38.80 3 0 1000.00 -999 ? >GLN~A 24 102.18 34.98 37.02 101.11 33.29 37.86 101.65 34.13 37.44 2 0 1000.00 -999 ? >LEU~A 25 98.19 40.42 37.19 96.44 41.65 37.06 97.31 41.04 37.13 3 0 1000.00 -999 ? >TRP~A 26 105.17 43.76 35.46 103.54 47.15 34.21 104.36 45.45 34.84 3 0 1000.00 -999 ? >GLY~A 28 99.77 40.40 31.41 100.28 41.03 31.54 100.02 40.71 31.48 1 0 1000.00 -999 ? >LEU~A 29 99.47 45.15 32.35 97.98 45.37 34.00 98.73 45.26 33.18 3 0 1000.00 -999 ? >VAL~A 30 102.95 44.45 29.53 105.10 44.28 30.07 104.03 44.36 29.80 3 0 1000.00 -999 ? >CYH~A 31 101.78 41.79 27.15 100.92 39.40 26.08 101.35 40.60 26.61 2 0 1000.00 -999 ? >ARG~A 32 95.23 45.49 26.76 92.83 47.40 26.23 94.03 46.44 26.50 2 0 1000.00 -999 ? >ALA~A 33 101.00 46.81 25.45 101.81 47.58 26.40 101.40 47.20 25.93 2 0 1000.00 -999 ? >ARG~A 34 106.89 44.91 25.53 109.13 46.99 25.07 108.01 45.95 25.30 2 0 1000.00 -999 ? >PRO~A 36 99.39 45.17 19.55 98.86 43.57 21.06 99.12 44.37 20.31 3 0 1000.00 -999 ? >GLN~A 37 99.28 39.35 17.97 101.03 40.32 18.77 100.15 39.83 18.37 2 0 1000.00 -999 ? >TYR~A 38 98.34 37.41 22.03 100.47 35.97 20.93 99.40 36.69 21.48 3 0 1000.00 -999 ? >PHE~A 39 95.26 41.76 24.88 96.84 40.51 26.79 96.05 41.14 25.83 3 0 1000.00 -999 ? >VAL.A 40 92.48 43.45 20.01 93.22 45.51 19.70 92.85 44.48 19.85 3 0 1000.00 -999 ? >VAL.A 41 89.59 41.95 18.24 87.72 41.11 18.91 88.65 41.53 18.57 3 0 1000.00 -999 ? >GLY.A 42 89.86 43.08 14.63 90.56 42.91 14.94 90.21 43.00 14.79 1 0 1000.00 -999 ? >LEU.A 43 94.61 44.04 15.46 96.44 45.04 16.00 95.52 44.54 15.73 3 0 1000.00 -999 ? >GLU.A 44 93.22 43.80 9.64 92.41 44.90 8.05 92.82 44.35 8.84 2 0 1000.00 -999 ? >ARG^A 45 100.35 45.89 8.51 98.09 47.28 6.72 99.22 46.59 7.62 2 0 1000.00 -999 ? >PHE^A 46 101.23 45.40 16.45 102.83 43.46 17.75 102.03 44.43 17.10 3 0 1000.00 -999 ? >ILE^A 48 106.85 48.53 18.75 106.03 48.66 19.70 106.44 48.60 19.22 3 0 1000.00 -999 ? >LEU^A 49 106.64 53.89 15.77 104.95 53.99 14.41 105.79 53.94 15.09 3 0 1000.00 -999 ? >VAL^A 50 109.37 53.76 19.20 109.90 55.90 19.42 109.64 54.83 19.31 3 0 1000.00 -999 ? >ASP^A 51 110.74 50.02 21.64 110.50 48.71 23.36 110.62 49.36 22.50 2 0 1000.00 -999 ? >ASP.A 52 111.78 54.59 25.31 112.68 55.91 23.90 112.23 55.25 24.60 2 0 1000.00 -999 ? >GLY.A 53 111.38 50.15 27.29 110.76 50.68 27.17 111.07 50.41 27.23 1 0 1000.00 -999 ? >ASP.A 54 109.35 52.32 31.04 110.41 54.16 30.90 109.88 53.24 30.97 2 0 1000.00 -999 ? >LEU^A 56 105.66 51.54 23.41 106.05 49.71 24.31 105.85 50.63 23.86 3 0 1000.00 -999 ? >HIS^A 57 105.69 57.03 21.24 106.18 58.22 22.89 105.93 57.63 22.06 3 0 1000.00 -999 ? >ARG^A 58 101.15 50.96 21.51 98.55 49.29 22.12 99.85 50.13 21.81 2 0 1000.00 -999 ? >ARG^A 59 100.97 53.30 11.74 103.43 55.03 11.19 102.20 54.16 11.47 2 0 1000.00 -999 ? >LEU^A 60 96.62 49.68 16.46 97.15 48.84 18.43 96.89 49.26 17.45 3 0 1000.00 -999 ? >TYR^A 61 97.86 49.05 10.49 100.07 50.58 9.81 98.96 49.81 10.15 3 0 1000.00 -999 ? >LEU^A 62 91.38 48.77 13.64 91.24 48.05 15.68 91.31 48.41 14.66 3 0 1000.00 -999 ? >PRO.A 63 88.37 46.13 11.16 89.99 47.54 10.35 89.18 46.83 10.76 3 0 1000.00 -999 ? >GLY.A 64 88.91 50.98 8.08 89.35 50.81 8.71 89.13 50.89 8.39 1 0 1000.00 -999 ? >LEU^A 65 90.01 52.39 12.15 89.72 53.61 13.88 89.86 53.00 13.01 3 0 1000.00 -999 ? >VAL^A 66 94.48 53.54 11.81 96.15 53.58 10.46 95.31 53.56 11.13 3 0 1000.00 -999 ? >VAL^A 67 95.31 54.42 15.42 93.98 53.62 17.01 94.64 54.02 16.21 3 0 1000.00 -999 ? >GLU^A 68 99.63 56.41 14.69 100.88 57.74 13.61 100.25 57.07 14.15 2 0 1000.00 -999 ? >ASP^A 69 98.08 55.28 21.29 98.38 53.19 21.42 98.23 54.24 21.35 2 0 1000.00 -999 ? >VAL^A 71 101.93 53.74 26.23 101.32 51.74 25.91 101.62 52.74 26.07 3 0 1000.00 -999 ? >VAL^A 72 103.76 54.41 29.50 104.29 56.39 30.28 104.02 55.40 29.89 3 0 1000.00 -999 ? >LEU^A 73 105.19 50.10 31.09 104.17 48.93 29.59 104.68 49.52 30.34 3 0 1000.00 -999 ? >LYS^A 74 105.20 51.77 35.39 103.89 57.73 35.46 104.54 54.75 35.42 2 0 1000.00 -999 ? >ALA.A 75 106.28 48.34 36.71 107.48 47.53 36.18 106.88 47.93 36.45 2 0 1000.00 -999 ? >PRO.A 76 105.61 46.03 40.63 105.16 47.21 38.68 105.38 46.62 39.65 3 0 1000.00 -999 ? >ASP.A 77 101.97 50.10 39.67 103.33 49.59 41.27 102.65 49.85 40.47 2 0 1000.00 -999 ? >SER^A 78 100.18 50.40 35.72 100.64 52.66 36.46 100.41 51.53 36.09 2 0 1000.00 -999 ? >ALA^A 79 99.93 50.95 31.99 99.59 49.73 31.16 99.76 50.34 31.58 2 0 1000.00 -999 ? >HIS^A 80 99.25 55.48 32.95 98.81 55.34 35.00 99.03 55.41 33.98 3 0 1000.00 -999 ? >TYR^A 81 97.01 52.19 26.56 97.83 49.50 26.71 97.42 50.85 26.64 3 0 1000.00 -999 ? >SER^A 82 97.06 57.92 25.37 98.98 59.10 25.93 98.02 58.51 25.65 2 0 1000.00 -999 ? >ILE^A 83 94.88 58.88 21.27 94.27 58.10 20.23 94.58 58.49 20.75 3 0 1000.00 -999 ? >PRO.A 85 93.61 66.37 21.38 94.22 64.70 20.13 93.91 65.54 20.75 3 0 1000.00 -999 ? >SER.A 86 93.88 66.57 16.34 92.94 65.10 14.63 93.41 65.83 15.49 2 0 1000.00 -999 ? >ALA.A 87 91.58 68.50 14.08 92.01 69.09 12.73 91.79 68.80 13.41 2 0 1000.00 -999 ? >VAL.A 89 90.12 62.79 15.83 91.62 61.28 15.08 90.87 62.04 15.46 3 0 1000.00 -999 ? >ALA.A 90 89.33 63.08 19.54 87.98 62.78 20.14 88.66 62.93 19.84 2 0 1000.00 -999 ? >GLY^A 91 92.06 62.19 21.93 91.23 62.15 22.17 91.64 62.17 22.05 1 0 1000.00 -999 ? >GLY^A 92 91.90 60.36 25.15 92.65 60.22 24.88 92.28 60.29 25.02 1 0 1000.00 -999 ? >SER^A 93 93.51 58.03 27.57 93.26 59.49 29.41 93.39 58.76 28.49 2 0 1000.00 -999 ? >LEU^A 94 92.92 53.50 28.28 92.21 51.54 28.93 92.56 52.52 28.61 3 0 1000.00 -999 ? >MET?A 96 95.14 50.28 33.90 95.12 47.61 30.64 95.13 48.95 32.27 2 0 1000.00 -999 ? >THR^A 97 96.18 50.07 37.55 96.31 51.90 38.81 96.24 50.99 38.18 2 0 1000.00 -999 ? >ILE^A 98 97.98 46.08 39.58 98.67 44.83 39.28 98.33 45.45 39.43 3 0 1000.00 -999 ? >GLU^A 99 93.81 49.00 43.61 92.22 50.12 42.84 93.01 49.56 43.23 2 0 1000.00 -999 ? >GLU^A 100 97.58 42.70 46.42 99.59 41.98 46.12 98.59 42.34 46.27 2 0 1000.00 -999 ? >PRO^A 101 92.17 44.05 47.67 94.14 44.94 48.38 93.15 44.50 48.02 3 0 1000.00 -999 ? >GLU^A 102 94.46 41.60 52.65 92.92 40.71 53.84 93.69 41.16 53.25 2 0 1000.00 -999 ? >PRO.A 103 99.06 39.37 51.16 97.60 39.71 49.39 98.33 39.54 50.27 3 0 1000.00 -999 ? >GLY.A 104 96.33 37.23 46.24 96.10 37.95 46.45 96.22 37.59 46.35 1 0 1000.00 -999 ? >SER^A 105 93.36 39.53 46.17 91.41 40.65 46.79 92.38 40.09 46.48 2 0 1000.00 -999 ? >LEU^A 106 94.91 40.68 41.90 97.12 40.37 42.01 96.02 40.53 41.96 3 0 1000.00 -999 ? >PHE^A 107 90.36 44.17 42.81 88.81 42.89 44.75 89.58 43.53 43.78 3 0 1000.00 -999 ? >VAL^A 108 92.58 46.03 37.84 93.70 45.47 36.04 93.14 45.75 36.94 3 0 1000.00 -999 ? >ARG^A 109 90.58 52.74 39.75 88.91 51.67 42.26 89.75 52.20 41.01 2 0 1000.00 -999 ? >PHE^A 110 90.13 48.45 32.95 91.20 45.92 32.56 90.66 47.19 32.75 3 0 1000.00 -999 ? >ALA^A 111 89.97 54.42 33.77 90.73 55.28 34.85 90.35 54.85 34.31 2 0 1000.00 -999 ? >TYR^A 112 88.10 54.08 29.29 88.42 51.36 28.69 88.26 52.72 28.99 3 0 1000.00 -999 ? >CYH^A 113 88.83 59.70 29.38 88.60 62.25 30.44 88.72 60.97 29.91 2 0 1000.00 -999 ? >THR^A 114 88.27 61.63 26.19 86.53 61.20 24.94 87.40 61.42 25.57 2 0 1000.00 -999 ? >ARG^A 115 93.56 65.40 26.05 96.29 64.32 25.12 94.92 64.86 25.58 2 0 1000.00 -999 ? >TYR.A 116 86.61 66.87 22.30 84.72 64.99 23.00 85.67 65.93 22.65 3 0 1000.00 -999 ? >PRO.A 119 87.35 73.75 25.53 86.35 72.30 24.07 86.85 73.02 24.80 3 0 1000.00 -999 ? >LEU.A 124 80.78 65.63 27.86 79.85 66.39 25.94 80.32 66.01 26.90 3 0 1000.00 -999 ? >PRO.A 125 76.88 62.88 30.68 79.07 62.61 30.04 77.98 62.75 30.36 3 0 1000.00 -999 ? >TYR.A 126 82.07 57.87 28.27 84.78 58.27 27.85 83.42 58.07 28.06 3 0 1000.00 -999 ? >ASP~A 127 75.67 57.03 25.81 76.69 55.92 24.26 76.18 56.48 25.04 2 0 1000.00 -999 ? >ALA~A 128 75.75 53.37 28.21 74.50 52.89 29.00 75.12 53.13 28.60 2 0 1000.00 -999 ? >PHE~A 129 74.71 52.12 23.26 71.98 51.92 23.06 73.34 52.02 23.16 3 0 1000.00 -999 ? >VAL~A 130 80.05 53.06 25.39 81.13 54.93 24.92 80.59 53.99 25.15 3 0 1000.00 -999 ? >LYS~A 131 80.14 51.99 29.03 77.65 56.15 33.07 78.90 54.07 31.05 2 0 1000.00 -999 ? >GLN~A 132 77.43 46.91 26.80 76.39 47.25 24.96 76.91 47.08 25.88 2 0 1000.00 -999 ? >ALA~A 133 81.56 48.26 25.44 81.64 48.99 24.06 81.60 48.63 24.75 2 0 1000.00 -999 ? >TYR~A 134 84.95 51.75 27.72 85.91 53.84 26.17 85.43 52.79 26.94 3 0 1000.00 -999 ? >ALA~A 136 83.21 44.12 27.81 82.41 43.96 26.54 82.81 44.04 27.17 2 0 1000.00 -999 ? >MET?A 137 86.77 44.91 26.76 88.68 46.86 23.98 87.73 45.89 25.37 2 0 1000.00 -999 ? >ASP~A 138 87.83 46.17 31.35 87.75 48.19 30.64 87.79 47.18 30.99 2 0 1000.00 -999 ? >VAL~A 139 86.65 41.79 31.22 84.71 41.28 32.13 85.68 41.53 31.68 3 0 1000.00 -999 ? >THR~A 141 91.40 41.67 28.73 92.46 43.55 28.70 91.93 42.61 28.71 2 0 1000.00 -999 ? >ILE~A 142 90.72 40.45 33.41 91.74 40.98 34.23 91.23 40.71 33.82 3 0 1000.00 -999 ? >ALA~A 143 90.22 36.82 30.74 88.96 36.60 29.94 89.59 36.71 30.34 2 0 1000.00 -999 ? >THR~A 144 93.02 36.76 28.16 93.21 37.62 26.21 93.12 37.19 27.19 2 0 1000.00 -999 ? >ILE~A 145 95.81 38.71 31.67 96.32 39.85 32.19 96.07 39.28 31.93 3 0 1000.00 -999 ? >ARG~A 146 91.06 33.86 35.05 89.31 36.42 35.16 90.19 35.14 35.10 2 0 1000.00 -999 ? >ASP~A 147 93.61 32.19 28.77 91.49 32.23 29.14 92.55 32.21 28.95 2 0 1000.00 -999 ? >ARG~A 148 98.22 35.66 25.96 100.45 34.43 24.19 99.33 35.04 25.07 2 0 1000.00 -999 ? >PHE~A 149 100.37 36.00 31.56 101.21 37.39 29.29 100.79 36.70 30.42 3 0 1000.00 -999 ? >GLY~A 150 97.73 31.43 34.76 98.19 31.32 34.00 97.96 31.38 34.38 1 0 1000.00 -999 ? >ALA.A 151 99.16 28.88 32.17 98.64 28.79 30.66 98.90 28.84 31.41 2 0 1000.00 -999 ? >MET?B 1 78.68 62.22 16.81 80.50 62.15 20.53 79.59 62.19 18.67 2 0 1000.00 -999 ? >GLN^B 2 76.06 58.99 12.97 75.89 56.87 12.44 75.98 57.93 12.70 2 0 1000.00 -999 ? >PHE^B 3 82.06 54.33 14.97 83.87 52.24 14.24 82.96 53.28 14.60 3 0 1000.00 -999 ? >GLU^B 4 77.49 54.25 10.55 76.51 54.84 8.82 77.00 54.54 9.69 2 0 1000.00 -999 ? >HIS^B 5 82.71 48.06 12.24 84.20 46.63 11.79 83.46 47.34 12.01 3 0 1000.00 -999 ? >LEU^B 6 80.27 47.52 7.02 78.76 47.20 5.40 79.52 47.36 6.21 3 0 1000.00 -999 ? >VAL^B 7 80.70 43.58 9.52 80.95 42.80 11.56 80.83 43.19 10.54 3 0 1000.00 -999 ? >GLN^B 8 81.93 39.77 4.74 83.73 39.07 3.77 82.83 39.42 4.26 2 0 1000.00 -999 ? >VAL.B 9 78.85 37.93 7.80 76.77 37.78 8.36 77.81 37.85 8.08 3 0 1000.00 -999 ? >ASN.B 10 79.07 34.46 4.53 77.21 33.94 5.43 78.14 34.20 4.98 2 0 1000.00 -999 ? >PRO.B 18 79.33 27.68 11.87 80.05 28.13 9.76 79.69 27.91 10.81 3 0 1000.00 -999 ? >VAL.B 19 77.50 29.85 6.61 77.71 29.18 4.51 77.60 29.52 5.56 3 0 1000.00 -999 ? >LEU.B 20 74.69 33.17 8.23 74.47 33.04 10.37 74.58 33.10 9.30 3 0 1000.00 -999 ? >ARG~B 22 67.75 39.17 4.11 67.67 42.23 4.01 67.71 40.70 4.06 2 0 1000.00 -999 ? >GLN~B 24 69.33 30.76 9.13 70.54 29.47 7.95 69.94 30.11 8.54 2 0 1000.00 -999 ? >LEU~B 25 71.53 37.03 9.31 72.96 38.61 9.53 72.24 37.82 9.42 3 0 1000.00 -999 ? >TRP~B 26 64.28 37.97 11.45 64.73 41.61 12.89 64.50 39.79 12.17 3 0 1000.00 -999 ? >GLY~B 28 70.46 36.30 15.40 69.80 36.76 15.31 70.13 36.53 15.36 1 0 1000.00 -999 ? >LEU~B 29 69.19 40.93 14.60 70.64 41.72 13.11 69.92 41.33 13.86 3 0 1000.00 -999 ? >VAL~B 30 66.31 39.09 17.48 64.31 38.29 16.85 65.31 38.69 17.16 3 0 1000.00 -999 ? >CYH~B 31 68.26 36.81 19.79 69.78 34.76 20.66 69.02 35.79 20.22 2 0 1000.00 -999 ? >ARG~B 32 73.33 41.49 20.52 73.91 44.04 22.16 73.62 42.77 21.34 2 0 1000.00 -999 ? >ALA~B 33 67.59 41.80 21.58 66.59 42.35 20.55 67.09 42.07 21.06 2 0 1000.00 -999 ? >ARG~B 34 62.56 38.12 21.40 59.89 39.41 22.24 61.23 38.76 21.82 2 0 1000.00 -999 ? >GLU~B 35 67.27 34.83 24.84 67.22 32.86 23.90 67.25 33.85 24.37 2 0 1000.00 -999 ? >PRO~B 36 69.72 40.67 27.15 70.65 39.24 25.74 70.18 39.95 26.44 3 0 1000.00 -999 ? >GLN~B 37 71.66 34.91 28.67 69.63 35.29 28.07 70.64 35.10 28.37 2 0 1000.00 -999 ? >TYR~B 38 72.76 33.49 24.78 71.06 31.49 25.89 71.91 32.49 25.34 3 0 1000.00 -999 ? >PHE~B 39 74.56 38.54 22.00 73.34 36.89 20.19 73.95 37.72 21.10 3 0 1000.00 -999 ? >VAL.B 40 76.76 40.95 26.81 75.62 42.80 26.98 76.19 41.87 26.90 3 0 1000.00 -999 ? >VAL.B 41 79.96 40.27 28.67 82.03 39.72 28.02 81.00 39.99 28.34 3 0 1000.00 -999 ? >GLY.B 42 79.46 41.31 32.24 78.84 40.93 31.94 79.15 41.12 32.09 1 0 1000.00 -999 ? >LEU.B 43 74.75 40.80 31.24 72.71 41.26 30.62 73.73 41.03 30.93 3 0 1000.00 -999 ? >GLU.B 44 76.05 41.24 37.17 76.29 42.92 38.49 76.17 42.08 37.83 2 0 1000.00 -999 ? >PHE^B 46 68.06 40.26 30.58 67.30 37.92 29.27 67.68 39.09 29.93 3 0 1000.00 -999 ? >ILE^B 48 61.64 41.46 28.67 61.82 41.39 27.09 61.73 41.42 27.88 3 0 1000.00 -999 ? >LEU^B 49 60.31 46.60 31.67 61.65 47.30 33.27 60.98 46.95 32.47 3 0 1000.00 -999 ? >VAL^B 50 57.51 45.70 28.30 56.22 47.54 28.20 56.86 46.62 28.25 3 0 1000.00 -999 ? >ASP^B 51 57.38 41.79 25.71 58.02 40.60 24.00 57.70 41.20 24.85 2 0 1000.00 -999 ? >ASP.B 52 54.87 46.01 22.05 53.81 47.18 23.41 54.34 46.60 22.73 2 0 1000.00 -999 ? >GLY.B 53 56.57 42.00 20.02 57.01 42.67 20.22 56.79 42.34 20.12 1 0 1000.00 -999 ? >ASP.B 54 57.91 44.79 16.36 56.19 46.09 16.65 57.05 45.44 16.50 2 0 1000.00 -999 ? >LEU^B 56 61.83 44.92 23.75 61.80 42.85 23.13 61.81 43.88 23.44 3 0 1000.00 -999 ? >HIS^B 57 61.22 50.07 28.39 62.23 51.55 29.50 61.73 50.81 28.94 3 0 1000.00 -999 ? >ARG^B 58 66.10 44.77 25.88 68.96 44.56 24.97 67.53 44.67 25.42 2 0 1000.00 -999 ? >ARG^B 59 66.20 48.15 35.73 63.26 47.85 36.64 64.73 48.00 36.19 2 0 1000.00 -999 ? >LEU^B 60 70.96 46.10 30.78 70.55 45.55 28.73 70.75 45.82 29.75 3 0 1000.00 -999 ? >TYR^B 61 70.21 44.57 36.89 67.83 45.55 38.02 69.02 45.06 37.45 3 0 1000.00 -999 ? >PRO.B 63 80.06 44.72 35.63 78.11 45.30 36.64 79.08 45.01 36.14 3 0 1000.00 -999 ? >GLY.B 64 78.06 48.79 39.10 77.69 48.54 38.44 77.87 48.67 38.77 1 0 1000.00 -999 ? >LEU^B 65 76.42 50.41 35.32 75.96 51.74 33.73 76.19 51.07 34.52 3 0 1000.00 -999 ? >VAL^B 66 71.81 49.65 35.58 70.47 49.84 37.33 71.14 49.75 36.46 3 0 1000.00 -999 ? >VAL^B 67 70.65 50.58 32.06 72.08 50.59 30.38 71.37 50.59 31.22 3 0 1000.00 -999 ? >ASP^B 69 67.88 50.51 26.18 68.21 48.40 26.04 68.04 49.45 26.11 2 0 1000.00 -999 ? >VAL^B 71 64.62 48.20 21.19 65.88 46.52 21.58 65.25 47.36 21.38 3 0 1000.00 -999 ? >VAL^B 72 62.61 48.37 18.03 61.49 50.12 17.31 62.05 49.25 17.67 3 0 1000.00 -999 ? >LEU^B 73 62.53 43.98 16.26 63.76 42.98 17.66 63.15 43.48 16.96 3 0 1000.00 -999 ? >LYS^B 74 61.85 45.57 12.05 62.07 51.68 11.38 61.96 48.63 11.71 2 0 1000.00 -999 ? >ALA.B 75 61.76 42.15 10.50 60.90 41.05 11.01 61.33 41.60 10.75 2 0 1000.00 -999 ? >PRO.B 76 63.05 40.19 6.52 63.09 41.36 8.48 63.07 40.78 7.50 3 0 1000.00 -999 ? >ASP.B 77 65.41 45.10 7.54 64.07 44.33 6.05 64.74 44.71 6.79 2 0 1000.00 -999 ? >SER^B 78 67.00 45.78 11.52 65.91 47.88 11.12 66.45 46.83 11.32 2 0 1000.00 -999 ? >ALA^B 79 67.19 46.47 15.19 67.86 45.33 15.95 67.53 45.90 15.57 2 0 1000.00 -999 ? >HIS^B 80 66.49 50.99 14.64 66.68 51.15 12.55 66.58 51.07 13.60 3 0 1000.00 -999 ? >TYR^B 81 69.73 48.13 20.79 69.70 45.34 20.45 69.71 46.73 20.62 3 0 1000.00 -999 ? >SER^B 82 67.96 53.66 22.14 65.66 54.33 21.82 66.81 54.00 21.98 2 0 1000.00 -999 ? >ILE^B 83 69.76 55.26 26.22 70.61 54.81 27.01 70.18 55.03 26.61 3 0 1000.00 -999 ? >PRO.B 85 68.86 62.43 25.90 68.67 60.75 27.46 68.76 61.59 26.68 3 0 1000.00 -999 ? >SER.B 86 68.39 62.61 31.33 68.34 60.59 32.77 68.37 61.60 32.05 2 0 1000.00 -999 ? >ALA.B 87 70.16 64.86 33.84 69.56 65.29 35.21 69.86 65.07 34.53 2 0 1000.00 -999 ? >ALA.B 90 73.81 60.64 28.16 75.18 60.74 27.57 74.50 60.69 27.86 2 0 1000.00 -999 ? >GLY^B 91 71.42 59.18 25.67 72.21 59.37 25.44 71.81 59.27 25.56 1 0 1000.00 -999 ? >GLY^B 92 72.10 57.54 22.39 71.42 57.20 22.65 71.76 57.37 22.52 1 0 1000.00 -999 ? >SER^B 93 71.36 54.84 19.90 70.96 56.22 18.00 71.16 55.53 18.95 2 0 1000.00 -999 ? >LEU^B 94 73.24 50.69 18.90 74.34 49.03 18.13 73.79 49.86 18.51 3 0 1000.00 -999 ? >ASP^B 95 71.04 51.51 13.59 69.47 52.90 13.86 70.26 52.21 13.72 2 0 1000.00 -999 ? >MET?B 96 72.00 47.08 13.35 72.81 44.42 16.58 72.40 45.75 14.97 2 0 1000.00 -999 ? >THR^B 97 70.94 46.73 9.77 70.12 48.54 8.92 70.53 47.64 9.35 2 0 1000.00 -999 ? >ILE^B 98 70.24 42.55 7.45 69.91 41.16 7.59 70.07 41.86 7.52 3 0 1000.00 -999 ? >GLU^B 99 72.90 46.86 3.75 73.37 48.47 4.93 73.14 47.66 4.34 2 0 1000.00 -999 ? >GLU^B 100 71.43 39.97 0.61 69.73 38.76 0.96 70.58 39.37 0.79 2 0 1000.00 -999 ? >PRO^B 101 76.14 44.07 -0.41 74.21 43.16 -1.24 75.17 43.62 -0.82 3 0 1000.00 -999 ? >PRO.B 103 71.81 36.00 -4.55 72.40 37.03 -2.57 72.11 36.52 -3.56 3 0 1000.00 -999 ? >GLY.B 104 74.52 34.91 0.45 74.49 35.75 0.31 74.50 35.33 0.38 1 0 1000.00 -999 ? >SER^B 105 76.51 38.16 0.49 77.96 39.91 -0.37 77.24 39.04 0.06 2 0 1000.00 -999 ? >LEU^B 106 74.66 38.49 4.85 72.80 37.37 4.45 73.73 37.93 4.65 3 0 1000.00 -999 ? >PHE^B 107 78.33 43.23 4.19 80.38 42.64 2.34 79.36 42.93 3.26 3 0 1000.00 -999 ? >VAL^B 108 75.50 44.01 9.16 74.59 42.92 10.76 75.05 43.46 9.96 3 0 1000.00 -999 ? >ARG^B 109 75.10 51.04 7.84 76.37 50.64 5.06 75.74 50.84 6.45 2 0 1000.00 -999 ? >PHE^B 110 77.16 46.79 14.33 77.11 43.99 14.58 77.13 45.39 14.45 3 0 1000.00 -999 ? >ALA^B 111 75.56 52.60 13.51 74.42 53.12 12.59 74.99 52.86 13.05 2 0 1000.00 -999 ? >TYR^B 112 77.75 52.66 17.94 78.14 50.01 18.61 77.95 51.34 18.28 3 0 1000.00 -999 ? >CYH^B 113 75.20 57.72 17.97 74.45 59.92 16.62 74.82 58.82 17.29 2 0 1000.00 -999 ? >THR^B 114 75.24 59.77 21.20 77.04 59.74 22.42 76.14 59.75 21.81 2 0 1000.00 -999 ? >PRO.B 119 73.94 73.00 23.45 74.15 70.76 23.84 74.05 71.88 23.65 3 0 1000.00 -999 ? >GLU.B 123 78.76 66.94 14.70 78.01 66.52 12.77 78.39 66.73 13.74 2 0 1000.00 -999 ? >LEU.B 124 81.79 66.06 19.69 81.91 67.69 21.12 81.85 66.87 20.40 3 0 1000.00 -999 ? >PRO.B 125 85.80 64.48 16.80 83.77 63.63 17.31 84.79 64.05 17.06 3 0 1000.00 -999 ? >TYR.B 126 82.36 58.08 18.93 79.62 57.68 19.33 80.99 57.88 19.13 3 0 1000.00 -999 ? >ASP~B 127 88.55 59.19 21.38 88.07 57.94 23.00 88.31 58.56 22.19 2 0 1000.00 -999 ? >ALA~B 128 89.73 55.61 18.99 91.07 55.60 18.35 90.40 55.60 18.67 2 0 1000.00 -999 ? >PHE~B 129 90.98 54.70 24.00 93.60 55.39 24.49 92.29 55.05 24.25 3 0 1000.00 -999 ? >VAL~B 130 85.62 53.99 21.83 84.03 55.36 22.53 84.82 54.68 22.18 3 0 1000.00 -999 ? >LYS~B 131 85.81 53.07 18.17 87.15 57.85 14.44 86.48 55.46 16.31 2 0 1000.00 -999 ? >GLN~B 132 90.38 49.16 19.45 89.95 47.28 20.45 90.17 48.22 19.95 2 0 1000.00 -999 ? >ALA~B 133 85.61 48.94 21.70 85.26 49.56 23.05 85.44 49.25 22.37 2 0 1000.00 -999 ? >TYR~B 134 81.37 51.34 19.47 79.75 52.92 21.08 80.56 52.13 20.28 3 0 1000.00 -999 ? >ILE~B 135 85.71 47.65 15.87 86.51 48.09 15.04 86.11 47.87 15.46 3 0 1000.00 -999 ? >ALA~B 136 85.28 44.59 19.04 86.12 44.67 20.35 85.70 44.63 19.70 2 0 1000.00 -999 ? >MET?B 137 81.71 44.20 20.19 79.56 45.22 23.19 80.63 44.71 21.69 2 0 1000.00 -999 ? >ASP~B 138 80.26 45.38 15.65 79.79 47.35 16.40 80.03 46.37 16.02 2 0 1000.00 -999 ? >VAL~B 139 82.57 41.52 15.64 84.58 41.46 14.71 83.58 41.49 15.18 3 0 1000.00 -999 ? >GLU~B 140 83.61 39.18 20.60 84.65 40.49 21.98 84.13 39.83 21.29 2 0 1000.00 -999 ? >THR~B 141 78.21 39.84 18.15 76.64 41.26 18.30 77.42 40.55 18.22 2 0 1000.00 -999 ? >ILE~B 142 78.93 39.12 13.32 77.81 39.36 12.61 78.37 39.24 12.96 3 0 1000.00 -999 ? >ALA~B 143 80.66 35.67 15.75 82.01 35.74 16.43 81.33 35.71 16.09 2 0 1000.00 -999 ? >THR~B 144 78.13 34.64 18.41 77.78 35.31 20.38 77.96 34.98 19.39 2 0 1000.00 -999 ? >ILE~B 145 74.71 35.90 15.16 73.86 36.87 14.73 74.29 36.38 14.95 3 0 1000.00 -999 ? >ARG~B 146 80.54 32.55 11.21 81.47 35.49 11.46 81.00 34.02 11.33 2 0 1000.00 -999 ? >ASP~B 147 79.13 30.38 17.28 79.02 29.10 18.88 79.07 29.74 18.08 2 0 1000.00 -999 ? >PHE~B 149 71.20 31.93 15.28 70.20 33.05 17.69 70.70 32.49 16.49 3 0 1000.00 -999 ?