REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 04-DEC-01 1KJN COMPND MTH0777; COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: HYPOTHETICAL PROTEIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER SOURCE 3 THERMAUTOTROPHICUS; SOURCE 4 ORGANISM_TAXID: 145262; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: PET15B AUTHOR D.CHRISTENDAT,A.EDWARDS,A.JOACHIMIAK,S.KOROLEV,MIDWEST AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 11 8 HET MSE A 64 8 HET MSE A 126 8 HET MSE A 153 8 HET MSE B 11 8 HET MSE B 64 8 HET MSE B 126 8 HET MSE B 153 8 >GLY.A 7 39.62 7.01 63.78 39.43 7.61 63.31 39.52 7.31 63.54 1 0 1000.00 -999 ? >LYS^A 8 42.43 9.45 64.39 42.31 12.04 69.61 42.37 10.75 67.00 2 0 1000.00 -999 ? >ALA^A 9 45.83 9.72 62.80 45.86 9.64 61.29 45.84 9.68 62.04 2 0 1000.00 -999 ? >LEU^A 10 49.57 10.98 65.44 50.66 12.27 66.79 50.12 11.63 66.11 3 0 1000.00 -999 ? >MET?A 11 51.47 12.88 61.64 51.03 14.70 57.75 51.25 13.79 59.70 2 0 1000.00 -999 ? >VAL^A 12 55.03 13.58 62.80 55.98 12.46 64.43 55.50 13.02 63.61 3 0 1000.00 -999 ? >LEU.A 13 56.65 17.38 60.49 54.89 17.54 59.25 55.77 17.46 59.87 3 0 1000.00 -999 ? >GLY.A 14 61.02 16.60 61.00 60.51 17.20 60.71 60.76 16.90 60.86 1 0 1000.00 -999 ? >CYH.A 15 63.04 19.82 60.86 65.70 19.69 59.90 64.37 19.75 60.38 2 0 1000.00 -999 ? >PRO.A 16 61.24 23.47 59.26 62.02 21.53 58.45 61.63 22.50 58.86 3 0 1000.00 -999 ? >GLU.A 17 66.67 21.55 56.96 68.36 20.25 57.32 67.52 20.90 57.14 2 0 1000.00 -999 ? >SER.A 18 63.58 20.39 52.12 64.64 18.22 52.47 64.11 19.30 52.30 2 0 1000.00 -999 ? >PRO.A 19 62.42 22.63 48.70 61.43 22.04 50.61 61.93 22.34 49.65 3 0 1000.00 -999 ? >VAL~A 20 58.87 19.12 49.76 60.10 17.53 48.83 59.49 18.33 49.29 3 0 1000.00 -999 ? >GLN~A 21 58.57 17.55 55.76 59.91 17.60 57.43 59.24 17.57 56.59 2 0 1000.00 -999 ? >ILE~A 22 55.50 22.30 54.79 55.27 22.27 56.14 55.39 22.28 55.47 3 0 1000.00 -999 ? >PRO~A 23 55.08 22.03 50.27 54.05 20.63 51.68 54.57 21.33 50.97 3 0 1000.00 -999 ? >LEU~A 24 54.85 15.82 51.03 55.48 15.07 49.11 55.16 15.44 50.07 3 0 1000.00 -999 ? >ALA~A 25 52.62 16.61 54.93 53.28 17.43 56.05 52.95 17.02 55.49 2 0 1000.00 -999 ? >ILE~A 26 49.52 20.08 53.54 49.14 21.50 53.66 49.33 20.79 53.60 3 0 1000.00 -999 ? >TYR~A 27 49.36 15.31 48.70 48.24 13.73 46.64 48.80 14.52 47.67 3 0 1000.00 -999 ? >THR~A 28 49.12 13.20 53.03 50.82 11.98 53.55 49.97 12.59 53.29 2 0 1000.00 -999 ? >SER~A 29 46.86 14.66 55.75 46.01 16.17 57.45 46.43 15.42 56.60 2 0 1000.00 -999 ? >HIS~A 30 43.32 16.45 50.99 41.81 16.43 49.53 42.56 16.44 50.26 3 0 1000.00 -999 ? >LYS~A 31 44.48 11.96 51.83 44.94 10.05 47.03 44.71 11.00 49.43 2 0 1000.00 -999 ? >LEU~A 32 44.82 10.79 56.52 46.45 9.39 56.90 45.63 10.09 56.71 3 0 1000.00 -999 ? >LYS~A 33 40.90 13.05 55.93 39.62 17.07 58.20 40.26 15.06 57.06 2 0 1000.00 -999 ? >LYS~A 34 39.49 11.81 52.63 37.63 15.02 48.77 38.56 13.42 50.70 2 0 1000.00 -999 ? >LYS~A 35 39.50 8.39 54.30 42.69 4.63 51.87 41.09 6.51 53.09 2 0 1000.00 -999 ? >GLY.A 36 37.53 9.70 57.32 38.30 9.82 57.35 37.92 9.76 57.33 1 0 1000.00 -999 ? >PHE.A 37 42.24 8.51 59.34 42.88 5.80 59.38 42.56 7.16 59.36 3 0 1000.00 -999 ? >ARG^A 38 39.30 14.70 65.23 40.81 17.07 66.43 40.05 15.89 65.83 2 0 1000.00 -999 ? >VAL^A 39 44.45 14.24 61.56 45.51 13.89 59.66 44.98 14.07 60.61 3 0 1000.00 -999 ? >THR^A 40 46.73 15.68 64.18 46.58 15.60 66.33 46.65 15.64 65.25 2 0 1000.00 -999 ? >VAL^A 41 50.05 17.16 63.05 50.45 18.20 61.15 50.25 17.68 62.10 3 0 1000.00 -999 ? >THR^A 42 52.94 17.38 65.53 53.58 15.86 66.97 53.26 16.62 66.25 2 0 1000.00 -999 ? >ALA^A 43 56.34 19.01 64.96 56.30 19.35 63.47 56.32 19.18 64.21 2 0 1000.00 -999 ? >ASN~A 44 60.34 21.72 65.70 60.97 22.43 63.73 60.66 22.08 64.72 2 0 1000.00 -999 ? >PRO~A 45 58.77 25.57 68.15 58.09 24.81 66.16 58.43 25.19 67.15 3 0 1000.00 -999 ? >ALA~A 46 59.14 26.29 62.53 60.58 26.14 62.08 59.86 26.21 62.30 2 0 1000.00 -999 ? >ALA~A 47 57.44 23.25 60.98 57.77 21.79 61.34 57.60 22.52 61.16 2 0 1000.00 -999 ? >LEU~A 48 53.72 23.90 64.13 53.40 21.92 65.08 53.56 22.91 64.60 3 0 1000.00 -999 ? >ARG~A 49 55.97 30.25 63.71 53.84 32.22 64.74 54.90 31.24 64.22 2 0 1000.00 -999 ? >LEU~A 50 56.01 25.72 57.40 57.90 26.58 56.75 56.96 26.15 57.08 3 0 1000.00 -999 ? >VAL~A 51 51.80 24.26 57.94 51.38 22.24 58.74 51.59 23.25 58.34 3 0 1000.00 -999 ? >GLN~A 52 49.45 26.82 61.94 50.48 27.46 63.71 49.96 27.14 62.82 2 0 1000.00 -999 ? >VAL~A 53 50.63 29.59 56.78 52.66 30.39 57.14 51.65 29.99 56.96 3 0 1000.00 -999 ? >ALA~A 54 50.29 27.02 53.94 51.21 25.83 53.68 50.75 26.42 53.81 2 0 1000.00 -999 ? >ASP~A 55 46.66 24.64 55.52 44.67 23.86 55.61 45.67 24.25 55.57 2 0 1000.00 -999 ? >PRO.A 56 45.55 30.23 54.49 45.80 28.88 56.23 45.68 29.55 55.36 3 0 1000.00 -999 ? >GLU.A 57 40.56 29.58 55.33 40.04 30.91 56.91 40.30 30.25 56.12 2 0 1000.00 -999 ? >GLY.A 58 42.83 24.79 58.60 42.41 24.90 57.90 42.62 24.84 58.25 1 0 1000.00 -999 ? >ILE.A 59 40.94 23.47 54.36 40.24 24.03 53.30 40.59 23.75 53.83 3 0 1000.00 -999 ? >TYR.A 60 44.23 20.74 53.05 43.40 21.71 50.54 43.81 21.22 51.79 3 0 1000.00 -999 ? >THR.A 61 44.48 19.21 59.06 46.36 20.27 59.21 45.42 19.74 59.14 2 0 1000.00 -999 ? >ASP.A 62 41.62 17.79 62.51 40.75 17.03 60.75 41.19 17.41 61.63 2 0 1000.00 -999 ? >GLU^A 63 44.78 19.14 67.60 44.34 17.69 69.09 44.56 18.42 68.34 2 0 1000.00 -999 ? >MET?A 64 48.36 20.66 65.70 49.56 22.88 62.42 48.96 21.77 64.06 2 0 1000.00 -999 ? >VAL^A 65 50.54 20.16 68.79 49.53 18.88 70.26 50.04 19.52 69.52 3 0 1000.00 -999 ? >ASP^A 66 54.72 21.81 70.62 56.52 21.30 71.57 55.62 21.56 71.09 2 0 1000.00 -999 ? >LEU~A 67 57.87 17.50 69.10 58.52 16.85 67.15 58.19 17.18 68.12 3 0 1000.00 -999 ? >GLU~A 68 59.64 18.39 73.57 60.35 16.40 73.89 60.00 17.40 73.73 2 0 1000.00 -999 ? >SER~A 69 53.67 18.51 74.38 53.50 20.91 74.37 53.58 19.71 74.37 2 0 1000.00 -999 ? >CYH~A 70 52.37 15.61 72.28 51.61 14.05 70.10 51.99 14.83 71.19 2 0 1000.00 -999 ? >ILE~A 71 56.53 13.47 73.71 57.90 12.98 73.52 57.21 13.22 73.61 3 0 1000.00 -999 ? >ASN~A 72 54.10 15.76 77.71 54.91 15.67 79.67 54.50 15.72 78.69 2 0 1000.00 -999 ? >GLU~A 73 48.35 15.53 76.90 49.35 16.44 78.53 48.85 15.98 77.72 2 0 1000.00 -999 ? >LEU~A 74 51.20 10.46 73.13 50.87 9.98 71.05 51.04 10.22 72.09 3 0 1000.00 -999 ? >ALA.A 75 49.09 7.10 75.37 48.11 7.14 76.52 48.60 7.12 75.94 2 0 1000.00 -999 ? >GLU.A 76 48.32 1.28 73.06 49.43 -0.54 73.16 48.88 0.37 73.11 2 0 1000.00 -999 ? >GLY.A 77 45.08 3.86 71.75 45.52 4.51 71.69 45.30 4.18 71.72 1 0 1000.00 -999 ? >ASP.A 78 45.79 8.70 71.67 45.61 8.88 73.79 45.70 8.79 72.73 2 0 1000.00 -999 ? >TYR.A 79 46.71 9.25 67.29 46.65 11.92 68.11 46.68 10.59 67.70 3 0 1000.00 -999 ? >GLU.A 80 42.19 3.82 65.21 41.95 5.28 66.75 42.07 4.55 65.98 2 0 1000.00 -999 ? >PHE^A 81 47.76 5.65 59.83 49.58 5.51 57.68 48.67 5.58 58.76 3 0 1000.00 -999 ? >LEU^A 82 51.73 6.39 63.81 53.31 7.40 64.91 52.52 6.90 64.36 3 0 1000.00 -999 ? >ALA^A 83 52.80 8.67 59.86 51.96 9.24 58.74 52.38 8.96 59.30 2 0 1000.00 -999 ? >GLY^A 84 56.27 10.11 60.23 56.15 9.84 59.47 56.21 9.98 59.85 1 0 1000.00 -999 ? >PHE^A 85 56.83 13.61 56.38 54.62 13.67 54.68 55.73 13.64 55.53 3 0 1000.00 -999 ? >VAL^A 86 62.01 11.25 58.12 62.24 9.37 59.22 62.13 10.31 58.67 3 0 1000.00 -999 ? >PRO.A 87 62.96 15.22 57.18 64.08 13.30 56.96 63.52 14.26 57.07 3 0 1000.00 -999 ? >ASN~A 88 67.88 13.94 59.47 66.63 15.27 60.57 67.25 14.61 60.02 2 0 1000.00 -999 ? >ASP~A 89 69.80 10.84 62.91 71.15 9.66 61.75 70.47 10.25 62.33 2 0 1000.00 -999 ? >ALA~A 90 66.54 13.17 64.75 66.69 14.69 64.89 66.62 13.93 64.82 2 0 1000.00 -999 ? >ALA~A 91 63.29 12.66 62.86 62.96 13.13 61.43 63.12 12.90 62.14 2 0 1000.00 -999 ? >ALA~A 92 63.75 8.87 62.82 64.86 8.06 62.15 64.31 8.47 62.49 2 0 1000.00 -999 ? >ALA~A 93 64.28 8.78 66.61 65.40 9.46 67.42 64.84 9.12 67.01 2 0 1000.00 -999 ? >TYR~A 94 61.04 13.26 67.65 61.64 15.28 69.50 61.34 14.27 68.58 3 0 1000.00 -999 ? >LEU~A 95 59.36 8.06 63.48 57.82 7.12 62.24 58.59 7.59 62.86 3 0 1000.00 -999 ? >VAL~A 96 60.54 5.43 66.96 62.48 4.36 67.06 61.51 4.90 67.01 3 0 1000.00 -999 ? >THR~A 97 59.43 7.03 70.22 60.28 8.50 71.55 59.85 7.76 70.89 2 0 1000.00 -999 ? >PHE~A 98 55.62 10.24 68.29 55.68 12.95 69.02 55.65 11.60 68.65 3 0 1000.00 -999 ? >ALA~A 99 55.58 4.30 67.53 56.42 3.72 66.40 56.00 4.01 66.96 2 0 1000.00 -999 ? >GLY~A 100 56.58 2.62 70.79 55.96 3.17 70.67 56.27 2.90 70.73 1 0 1000.00 -999 ? >ILE~A 101 53.85 6.04 72.78 53.88 7.25 73.54 53.86 6.64 73.16 3 0 1000.00 -999 ? >LEU~A 102 50.87 5.03 68.79 49.96 6.99 68.92 50.42 6.01 68.85 3 0 1000.00 -999 ? >ASN~A 103 51.53 -0.34 70.16 51.42 -2.46 69.87 51.48 -1.40 70.01 2 0 1000.00 -999 ? >THR.A 104 49.60 0.93 65.77 48.41 2.65 65.25 49.00 1.79 65.51 2 0 1000.00 -999 ? >GLU^A 105 49.03 0.73 59.53 47.44 0.44 58.16 48.24 0.58 58.85 2 0 1000.00 -999 ? >THR^A 106 52.78 3.04 61.20 54.09 3.42 62.87 53.44 3.23 62.03 2 0 1000.00 -999 ? >LEU^A 107 53.21 5.23 57.15 53.49 5.50 55.01 53.35 5.36 56.08 3 0 1000.00 -999 ? >ALA^A 108 57.72 6.14 57.58 58.93 5.39 57.99 58.32 5.76 57.79 2 0 1000.00 -999 ? >ILE^A 109 57.16 9.59 54.37 56.05 10.11 53.60 56.61 9.85 53.99 3 0 1000.00 -999 ? >ILE^A 110 62.83 7.46 54.42 63.69 6.64 55.22 63.26 7.05 54.82 3 0 1000.00 -999 ? >PHE^A 111 62.12 13.27 52.35 61.37 15.24 54.20 61.74 14.25 53.28 3 0 1000.00 -999 ? >ASP.A 112 67.98 12.25 52.04 69.70 13.46 52.26 68.84 12.86 52.15 2 0 1000.00 -999 ? >ARG.A 113 67.27 14.93 45.56 67.35 14.21 42.56 67.31 14.57 44.06 2 0 1000.00 -999 ? >ASP~A 114 72.67 11.63 49.89 74.50 10.51 49.92 73.59 11.07 49.90 2 0 1000.00 -999 ? >ALA~A 115 70.90 7.51 48.21 71.23 6.73 46.94 71.07 7.12 47.57 2 0 1000.00 -999 ? >ASP~A 116 74.90 6.91 50.99 76.05 6.18 49.36 75.48 6.55 50.17 2 0 1000.00 -999 ? >VAL~A 117 71.75 8.68 53.52 71.85 10.80 54.05 71.80 9.74 53.78 3 0 1000.00 -999 ? >LEU~A 118 67.78 7.10 51.13 66.57 8.69 50.42 67.17 7.89 50.77 3 0 1000.00 -999 ? >GLU~A 119 71.25 1.65 52.26 73.01 0.94 51.32 72.13 1.30 51.79 2 0 1000.00 -999 ? >GLU~A 120 73.31 5.44 56.19 74.48 7.20 56.49 73.89 6.32 56.34 2 0 1000.00 -999 ? >LEU~A 121 67.05 7.16 56.85 67.46 9.13 57.64 67.25 8.14 57.24 3 0 1000.00 -999 ? >VAL~A 122 65.82 2.96 55.74 65.29 2.40 53.68 65.55 2.68 54.71 3 0 1000.00 -999 ? >ASN~A 123 69.45 0.19 57.46 70.07 -0.48 55.55 69.76 -0.14 56.50 2 0 1000.00 -999 ? >GLU~A 124 67.35 4.24 62.44 68.36 3.37 64.08 67.85 3.81 63.26 2 0 1000.00 -999 ? >ILE~A 125 62.76 2.91 59.57 61.88 3.76 60.39 62.32 3.33 59.98 3 0 1000.00 -999 ? >MET?A 126 63.69 -1.54 59.54 64.66 -2.56 55.51 64.17 -2.05 57.53 2 0 1000.00 -999 ? >GLU~A 127 68.23 -2.98 61.45 69.82 -1.80 60.69 69.03 -2.39 61.07 2 0 1000.00 -999 ? >THR~A 128 63.93 -0.60 65.01 64.87 1.36 64.83 64.40 0.38 64.92 2 0 1000.00 -999 ? >LEU~A 129 59.81 0.77 63.38 59.27 2.38 64.69 59.54 1.57 64.04 3 0 1000.00 -999 ? >ASP.A 130 56.54 -3.35 63.42 55.08 -4.57 62.49 55.81 -3.96 62.96 2 0 1000.00 -999 ? >ALA.A 131 56.49 0.05 59.84 56.98 1.44 60.26 56.73 0.75 60.05 2 0 1000.00 -999 ? >GLU^A 132 53.88 -0.25 54.40 53.46 -2.29 54.77 53.67 -1.27 54.58 2 0 1000.00 -999 ? >ILE^A 133 59.71 1.90 54.54 61.00 1.88 55.14 60.35 1.89 54.84 3 0 1000.00 -999 ? >ILE^A 134 56.90 5.91 51.37 55.76 6.43 50.63 56.33 6.17 51.00 3 0 1000.00 -999 ? >ALA^A 135 61.48 6.22 50.44 62.63 5.35 50.92 62.06 5.78 50.68 2 0 1000.00 -999 ? >ALA^A 136 62.70 8.53 47.68 61.44 9.06 47.01 62.07 8.80 47.34 2 0 1000.00 -999 ? >ARG.A 137 68.38 8.52 45.01 67.35 8.18 42.13 67.86 8.35 43.57 2 0 1000.00 -999 ? >ALA.A 138 63.72 14.09 46.67 62.20 13.85 46.64 62.96 13.97 46.66 2 0 1000.00 -999 ? >HIS.A 139 66.20 19.43 48.13 66.57 21.32 48.98 66.39 20.38 48.56 3 0 1000.00 -999 ? >HIS.A 140 64.21 20.94 44.13 65.87 20.31 43.01 65.04 20.62 43.57 3 0 1000.00 -999 ? >ASN.A 141 60.79 17.37 42.08 59.27 16.65 40.74 60.03 17.01 41.41 2 0 1000.00 -999 ? >PRO~A 142 56.05 17.87 44.58 57.90 16.70 44.97 56.98 17.29 44.77 3 0 1000.00 -999 ? >ALA~A 143 56.42 13.99 42.46 56.71 14.25 40.99 56.57 14.12 41.72 2 0 1000.00 -999 ? >PRO~A 144 60.28 11.97 42.90 58.13 11.45 43.17 59.21 11.71 43.04 3 0 1000.00 -999 ? >LEU~A 145 57.47 11.79 48.01 59.20 11.59 49.29 58.33 11.69 48.65 3 0 1000.00 -999 ? >ARG~A 146 51.24 12.97 43.65 49.02 15.00 42.97 50.13 13.99 43.31 2 0 1000.00 -999 ? >VAL~A 147 53.01 9.12 43.52 53.48 8.75 41.43 53.24 8.94 42.48 3 0 1000.00 -999 ? >ARG~A 148 58.10 6.16 45.59 60.63 6.82 43.95 59.36 6.49 44.77 2 0 1000.00 -999 ? >ILE~A 149 52.03 9.54 49.30 52.21 10.50 50.28 52.12 10.02 49.79 3 0 1000.00 -999 ? >ASP~A 150 48.92 8.44 44.91 48.43 10.48 44.82 48.67 9.46 44.87 2 0 1000.00 -999 ? >ARG~A 151 52.17 3.32 42.88 50.79 4.18 40.24 51.48 3.75 41.56 2 0 1000.00 -999 ? >PHE~A 152 50.79 3.81 51.88 50.34 3.16 54.56 50.57 3.49 53.22 3 0 1000.00 -999 ? >MET?A 153 46.78 5.28 50.08 46.82 7.41 52.74 46.80 6.34 51.41 2 0 1000.00 -999 ? >GLU~A 154 46.19 2.74 45.50 46.59 2.82 43.41 46.39 2.78 44.46 2 0 1000.00 -999 ? >GLU.A 155 47.10 -0.14 48.66 48.00 -1.22 47.07 47.55 -0.68 47.86 2 0 1000.00 -999 ? >LYS.A 156 46.27 0.73 53.29 50.56 -0.85 50.26 48.42 -0.06 51.78 2 0 1000.00 -999 ? >PRO.A 157 46.38 4.69 55.20 45.34 2.77 55.59 45.86 3.73 55.39 3 0 1000.00 -999 ? >GLY^B 7 39.87 41.75 39.65 39.94 41.30 40.29 39.90 41.53 39.97 1 0 1000.00 -999 ? >LYS^B 8 42.80 39.47 38.91 42.84 36.54 33.91 42.82 38.01 36.41 2 0 1000.00 -999 ? >ALA^B 9 46.25 39.17 40.48 46.28 39.22 42.00 46.26 39.19 41.24 2 0 1000.00 -999 ? >LEU^B 10 50.09 37.97 37.93 51.04 36.56 36.57 50.56 37.26 37.25 3 0 1000.00 -999 ? >MET?B 11 51.84 35.95 41.70 51.33 34.14 45.57 51.58 35.04 43.63 2 0 1000.00 -999 ? >VAL^B 12 55.34 35.08 40.52 56.24 36.21 38.83 55.79 35.65 39.67 3 0 1000.00 -999 ? >LEU.B 13 56.84 31.20 42.86 55.10 30.98 44.12 55.97 31.09 43.49 3 0 1000.00 -999 ? >GLY.B 14 61.19 31.97 42.39 60.64 31.37 42.66 60.91 31.67 42.53 1 0 1000.00 -999 ? >CYH.B 15 63.03 28.66 42.47 65.72 28.21 43.25 64.37 28.43 42.86 2 0 1000.00 -999 ? >PRO.B 16 61.13 25.05 44.18 62.14 26.93 44.91 61.64 25.99 44.54 3 0 1000.00 -999 ? >GLU.B 17 66.63 26.97 46.18 68.34 28.17 45.78 67.49 27.57 45.98 2 0 1000.00 -999 ? >SER.B 18 63.76 27.92 51.05 63.37 29.84 52.44 63.57 28.88 51.74 2 0 1000.00 -999 ? >PRO.B 19 62.80 25.30 54.20 61.57 26.48 52.77 62.19 25.89 53.49 3 0 1000.00 -999 ? >VAL~B 20 59.11 29.51 53.59 60.46 31.05 54.47 59.79 30.28 54.03 3 0 1000.00 -999 ? >GLN~B 21 58.72 30.89 47.51 60.07 31.04 45.88 59.39 30.97 46.70 2 0 1000.00 -999 ? >ILE~B 22 55.63 26.48 48.53 55.36 26.48 47.19 55.49 26.48 47.86 3 0 1000.00 -999 ? >PRO~B 23 55.26 26.73 53.00 54.23 28.18 51.64 54.74 27.45 52.32 3 0 1000.00 -999 ? >LEU~B 24 55.19 32.97 52.30 55.90 33.57 54.25 55.55 33.27 53.28 3 0 1000.00 -999 ? >ALA~B 25 52.90 32.16 48.39 53.51 31.31 47.28 53.20 31.73 47.84 2 0 1000.00 -999 ? >ILE~B 26 49.60 28.90 49.87 49.22 27.53 49.77 49.41 28.21 49.82 3 0 1000.00 -999 ? >TYR~B 27 49.60 33.58 54.69 48.56 35.26 56.67 49.08 34.42 55.68 3 0 1000.00 -999 ? >THR~B 28 49.54 35.71 50.35 51.30 36.80 49.71 50.42 36.26 50.03 2 0 1000.00 -999 ? >SER~B 29 47.25 34.33 47.64 46.40 32.83 45.93 46.82 33.58 46.79 2 0 1000.00 -999 ? >HIS~B 30 43.76 32.65 52.48 42.39 32.81 54.05 43.08 32.73 53.27 3 0 1000.00 -999 ? >LYS~B 31 44.92 37.05 51.58 46.18 39.57 54.91 45.55 38.31 53.25 2 0 1000.00 -999 ? >LEU~B 32 45.29 38.21 46.86 46.99 39.46 46.36 46.14 38.84 46.61 3 0 1000.00 -999 ? >LYS~B 33 41.37 36.16 47.55 40.08 32.53 44.96 40.73 34.34 46.26 2 0 1000.00 -999 ? >LYS~B 34 39.77 37.51 50.73 40.27 36.08 56.42 40.02 36.79 53.57 2 0 1000.00 -999 ? >LYS.B 35 39.93 40.92 49.03 43.05 44.31 51.72 41.49 42.61 50.38 2 0 1000.00 -999 ? >GLY.B 36 38.06 39.74 45.95 38.84 39.57 45.96 38.45 39.65 45.95 1 0 1000.00 -999 ? >PHE^B 37 42.85 40.73 44.06 43.54 43.42 44.00 43.19 42.07 44.03 3 0 1000.00 -999 ? >ARG^B 38 39.97 34.14 38.33 39.76 32.03 36.09 39.87 33.09 37.21 2 0 1000.00 -999 ? >VAL^B 39 44.94 34.89 41.60 45.78 34.60 43.65 45.36 34.74 42.63 3 0 1000.00 -999 ? >THR^B 40 47.16 33.25 39.10 46.91 33.28 36.95 47.04 33.27 38.02 2 0 1000.00 -999 ? >VAL^B 41 50.39 31.61 40.21 50.68 30.45 42.03 50.53 31.03 41.12 3 0 1000.00 -999 ? >THR^B 42 53.29 31.49 37.72 54.02 33.09 36.38 53.65 32.29 37.05 2 0 1000.00 -999 ? >ALA^B 43 56.51 29.57 38.47 56.33 29.14 39.92 56.42 29.35 39.19 2 0 1000.00 -999 ? >ASN~B 44 60.49 26.80 37.60 61.09 26.11 39.56 60.79 26.45 38.58 2 0 1000.00 -999 ? >PRO~B 45 58.77 23.03 35.15 58.16 23.81 37.16 58.47 23.42 36.15 3 0 1000.00 -999 ? >ALA~B 46 58.80 22.06 40.83 60.20 21.90 41.38 59.50 21.98 41.11 2 0 1000.00 -999 ? >ALA~B 47 57.43 25.25 42.42 57.88 26.70 42.12 57.65 25.98 42.27 2 0 1000.00 -999 ? >LEU~B 48 53.66 24.88 39.26 53.19 26.81 38.33 53.43 25.84 38.80 3 0 1000.00 -999 ? >ARG~B 49 55.75 18.41 39.73 53.51 16.66 38.55 54.63 17.53 39.14 2 0 1000.00 -999 ? >LEU~B 50 55.98 22.82 45.91 57.83 21.90 46.58 56.90 22.36 46.24 3 0 1000.00 -999 ? >VAL~B 51 51.80 24.43 45.38 51.42 26.52 44.72 51.61 25.48 45.05 3 0 1000.00 -999 ? >GLN~B 52 49.36 22.18 41.43 49.53 21.40 39.45 49.44 21.79 40.44 2 0 1000.00 -999 ? >VAL~B 53 50.32 19.22 46.59 52.30 18.36 46.21 51.31 18.79 46.40 3 0 1000.00 -999 ? >ALA~B 54 50.23 21.75 49.47 51.17 22.95 49.63 50.70 22.35 49.55 2 0 1000.00 -999 ? >ASP~B 55 46.66 24.30 47.86 44.66 25.05 47.68 45.66 24.67 47.77 2 0 1000.00 -999 ? >PRO.B 56 45.31 18.81 48.92 45.70 20.12 47.17 45.50 19.47 48.05 3 0 1000.00 -999 ? >GLU.B 57 40.47 19.43 47.80 40.03 18.05 46.23 40.25 18.74 47.01 2 0 1000.00 -999 ? >GLY.B 58 42.91 24.36 44.82 42.43 24.22 45.47 42.67 24.29 45.15 1 0 1000.00 -999 ? >ILE.B 59 40.83 25.71 48.88 40.03 25.11 49.77 40.43 25.41 49.32 3 0 1000.00 -999 ? >TYR.B 60 44.46 28.32 50.28 43.57 27.35 52.74 44.01 27.83 51.51 3 0 1000.00 -999 ? >THR.B 61 44.68 29.55 44.30 46.31 28.75 43.12 45.50 29.15 43.71 2 0 1000.00 -999 ? >ASP.B 62 41.97 31.35 40.87 40.98 32.01 42.58 41.48 31.68 41.73 2 0 1000.00 -999 ? >GLU^B 63 44.90 29.56 35.78 43.91 30.67 34.29 44.41 30.11 35.03 2 0 1000.00 -999 ? >MET?B 64 48.58 28.20 37.55 49.57 25.95 40.87 49.08 27.08 39.21 2 0 1000.00 -999 ? >VAL^B 65 50.81 28.73 34.55 50.65 30.49 33.25 50.73 29.61 33.90 3 0 1000.00 -999 ? >ASP^B 66 54.84 26.82 32.82 56.71 27.08 31.93 55.77 26.95 32.38 2 0 1000.00 -999 ? >LEU~B 67 58.13 31.11 34.25 58.65 31.69 36.28 58.39 31.40 35.27 3 0 1000.00 -999 ? >GLU~B 68 59.92 30.28 29.60 60.55 32.27 29.12 60.24 31.28 29.36 2 0 1000.00 -999 ? >SER~B 69 53.92 30.25 28.90 53.63 27.84 28.80 53.78 29.04 28.85 2 0 1000.00 -999 ? >CYH~B 70 52.75 33.18 31.01 52.16 34.83 33.16 52.46 34.01 32.08 2 0 1000.00 -999 ? >ILE~B 71 56.97 35.05 29.43 58.36 35.61 29.55 57.66 35.33 29.49 3 0 1000.00 -999 ? >ASN~B 72 54.26 32.83 25.45 56.21 32.46 24.73 55.24 32.65 25.09 2 0 1000.00 -999 ? >GLU~B 73 48.41 33.85 25.96 48.07 31.82 25.42 48.24 32.84 25.69 2 0 1000.00 -999 ? >LEU~B 74 51.56 38.17 30.25 51.16 38.68 32.30 51.36 38.43 31.27 3 0 1000.00 -999 ? >ALA.B 75 49.53 41.64 28.03 48.60 41.64 26.81 49.06 41.64 27.42 2 0 1000.00 -999 ? >GLU.B 76 49.04 47.41 30.45 49.85 49.33 30.08 49.44 48.37 30.26 2 0 1000.00 -999 ? >GLY.B 77 45.48 44.97 31.50 45.94 44.30 31.56 45.71 44.64 31.53 1 0 1000.00 -999 ? >ASP.B 78 46.32 40.15 31.71 46.08 39.87 29.62 46.20 40.01 30.66 2 0 1000.00 -999 ? >TYR.B 79 47.09 39.62 36.08 46.94 36.97 35.26 47.02 38.29 35.67 3 0 1000.00 -999 ? >GLU.B 80 43.13 44.18 39.25 41.66 43.87 37.76 42.39 44.03 38.50 2 0 1000.00 -999 ? >PHE^B 81 48.18 43.12 43.44 50.06 43.26 45.54 49.12 43.19 44.49 3 0 1000.00 -999 ? >LEU^B 82 52.22 42.45 39.55 53.68 41.39 38.37 52.95 41.92 38.96 3 0 1000.00 -999 ? >ALA^B 83 53.24 40.10 43.44 52.39 39.52 44.56 52.81 39.81 44.00 2 0 1000.00 -999 ? >GLY^B 84 56.65 38.58 43.06 56.56 38.86 43.81 56.61 38.72 43.44 1 0 1000.00 -999 ? >PHE^B 85 57.15 35.08 46.89 54.95 35.13 48.61 56.05 35.10 47.75 3 0 1000.00 -999 ? >VAL^B 86 62.38 37.27 45.03 62.67 39.14 43.91 62.52 38.21 44.47 3 0 1000.00 -999 ? >PRO.B 87 63.87 33.16 45.49 64.39 35.21 46.23 64.13 34.18 45.86 3 0 1000.00 -999 ? >ASN~B 88 68.14 34.34 43.63 66.82 33.05 42.54 67.48 33.70 43.08 2 0 1000.00 -999 ? >ASP~B 89 70.09 37.42 40.14 71.50 38.60 41.24 70.80 38.01 40.69 2 0 1000.00 -999 ? >ALA~B 90 66.77 35.14 38.42 66.93 33.62 38.36 66.85 34.38 38.39 2 0 1000.00 -999 ? >ALA~B 91 63.57 35.80 40.38 63.28 35.40 41.79 63.42 35.60 41.09 2 0 1000.00 -999 ? >ALA~B 92 64.15 39.60 40.36 65.34 40.33 40.90 64.74 39.96 40.63 2 0 1000.00 -999 ? >ALA~B 93 64.64 39.72 36.56 65.76 39.02 35.77 65.20 39.37 36.17 2 0 1000.00 -999 ? >TYR~B 94 61.25 35.29 35.52 61.73 33.20 33.69 61.49 34.24 34.61 3 0 1000.00 -999 ? >LEU~B 95 59.64 40.41 39.74 58.18 41.49 40.98 58.91 40.95 40.36 3 0 1000.00 -999 ? >VAL~B 96 60.94 43.16 36.36 62.87 44.20 36.39 61.91 43.68 36.38 3 0 1000.00 -999 ? >THR~B 97 59.90 41.59 33.05 60.62 40.05 31.69 60.26 40.82 32.37 2 0 1000.00 -999 ? >PHE~B 98 56.04 38.43 34.99 56.18 35.79 34.14 56.11 37.11 34.57 3 0 1000.00 -999 ? >ALA~B 99 56.10 44.32 35.74 57.02 44.92 36.81 56.56 44.62 36.28 2 0 1000.00 -999 ? >GLY~B 100 57.06 45.99 32.47 56.45 45.44 32.60 56.75 45.71 32.53 1 0 1000.00 -999 ? >ILE~B 101 54.24 42.62 30.44 54.25 41.45 29.60 54.25 42.03 30.02 3 0 1000.00 -999 ? >LEU~B 102 51.38 43.77 34.55 50.61 41.76 34.39 51.00 42.77 34.47 3 0 1000.00 -999 ? >ASN~B 103 52.02 49.08 33.07 51.73 51.19 33.33 51.87 50.13 33.20 2 0 1000.00 -999 ? >THR.B 104 50.20 47.86 37.53 49.00 46.10 38.06 49.60 46.98 37.79 2 0 1000.00 -999 ? >GLU^B 105 49.54 48.40 43.71 47.86 48.54 45.00 48.70 48.47 44.35 2 0 1000.00 -999 ? >THR^B 106 53.48 45.85 42.05 54.81 45.43 40.39 54.15 45.64 41.22 2 0 1000.00 -999 ? >LEU^B 107 53.82 43.60 46.17 54.17 43.25 48.31 53.99 43.42 47.24 3 0 1000.00 -999 ? >ALA^B 108 58.30 42.57 45.60 59.53 43.33 45.12 58.92 42.95 45.36 2 0 1000.00 -999 ? >ILE^B 109 57.66 39.15 48.92 56.52 38.72 49.72 57.09 38.94 49.32 3 0 1000.00 -999 ? >ILE^B 110 63.42 40.92 48.82 64.34 41.71 48.04 63.88 41.32 48.43 3 0 1000.00 -999 ? >PHE^B 111 62.47 35.24 50.89 61.61 33.25 49.11 62.04 34.25 50.00 3 0 1000.00 -999 ? >ASP.B 112 68.31 35.92 51.12 69.93 34.61 50.83 69.12 35.26 50.97 2 0 1000.00 -999 ? >ARG.B 113 67.74 33.60 57.84 67.79 34.14 60.89 67.77 33.87 59.36 2 0 1000.00 -999 ? >ASP~B 114 73.14 36.63 53.28 74.95 37.78 53.33 74.04 37.20 53.30 2 0 1000.00 -999 ? >ALA~B 115 71.48 40.78 54.88 71.86 41.56 56.14 71.67 41.17 55.51 2 0 1000.00 -999 ? >ASP~B 116 75.42 41.07 52.00 76.69 41.91 53.47 76.06 41.49 52.73 2 0 1000.00 -999 ? >VAL~B 117 72.10 39.45 49.54 72.08 37.32 49.04 72.09 38.39 49.29 3 0 1000.00 -999 ? >LEU~B 118 68.29 41.25 52.00 67.31 39.69 53.08 67.80 40.47 52.54 3 0 1000.00 -999 ? >GLU~B 119 71.81 46.51 51.12 73.71 47.15 51.80 72.76 46.83 51.46 2 0 1000.00 -999 ? >GLU~B 120 73.84 42.43 47.06 75.03 40.75 46.48 74.44 41.59 46.77 2 0 1000.00 -999 ? >LEU~B 121 67.43 41.25 46.36 67.79 39.27 45.59 67.61 40.26 45.98 3 0 1000.00 -999 ? >VAL~B 122 66.51 45.56 47.41 66.07 46.29 49.45 66.29 45.92 48.43 3 0 1000.00 -999 ? >ASN~B 123 70.35 47.91 45.49 71.19 48.72 47.28 70.77 48.31 46.39 2 0 1000.00 -999 ? >GLU~B 124 67.74 44.02 40.74 68.74 44.65 39.01 68.24 44.33 39.87 2 0 1000.00 -999 ? >ILE~B 125 63.44 45.67 43.63 62.67 44.77 42.81 63.06 45.22 43.22 3 0 1000.00 -999 ? >MET?B 126 64.49 50.05 43.68 65.50 50.95 47.73 64.99 50.50 45.71 2 0 1000.00 -999 ? >GLU~B 127 69.00 50.98 41.78 70.78 49.82 41.96 69.89 50.40 41.87 2 0 1000.00 -999 ? >THR~B 128 64.43 49.27 38.21 65.11 47.48 37.23 64.77 48.38 37.72 2 0 1000.00 -999 ? >LEU~B 129 60.32 47.79 39.88 59.90 46.15 38.58 60.11 46.97 39.23 3 0 1000.00 -999 ? >ASP.B 130 57.20 52.07 39.79 55.49 52.94 40.67 56.35 52.51 40.23 2 0 1000.00 -999 ? >ALA.B 131 57.13 48.78 43.43 57.59 47.43 42.90 57.36 48.11 43.17 2 0 1000.00 -999 ? >GLU^B 132 54.38 49.69 47.63 52.28 49.65 47.85 53.33 49.67 47.74 2 0 1000.00 -999 ? >ILE^B 133 60.58 46.67 48.68 61.89 46.48 47.95 61.23 46.57 48.32 3 0 1000.00 -999 ? >ILE^B 134 57.63 42.83 51.97 56.48 42.38 52.71 57.06 42.60 52.34 3 0 1000.00 -999 ? >ALA^B 135 62.20 42.24 52.66 63.33 43.08 52.10 62.76 42.66 52.38 2 0 1000.00 -999 ? >ALA^B 136 63.16 40.01 55.56 61.88 39.49 56.22 62.52 39.75 55.89 2 0 1000.00 -999 ? >ARG.B 137 68.86 39.81 58.25 67.79 40.50 61.05 68.32 40.15 59.65 2 0 1000.00 -999 ? >ALA.B 138 64.16 34.38 56.69 62.65 34.70 56.61 63.40 34.54 56.65 2 0 1000.00 -999 ? >HIS.B 139 66.54 29.10 55.00 66.92 27.35 53.91 66.73 28.22 54.46 3 0 1000.00 -999 ? >HIS.B 140 64.77 27.45 58.66 66.81 27.87 58.94 65.79 27.66 58.80 3 0 1000.00 -999 ? >ASN.B 141 61.20 31.31 61.17 59.75 32.08 62.55 60.47 31.70 61.86 2 0 1000.00 -999 ? >PRO~B 142 56.40 30.69 58.65 58.23 31.98 58.35 57.32 31.33 58.50 3 0 1000.00 -999 ? >ALA~B 143 56.81 34.73 60.85 57.21 34.52 62.32 57.01 34.63 61.58 2 0 1000.00 -999 ? >PRO~B 144 60.72 36.60 60.42 58.60 37.18 60.08 59.66 36.89 60.25 3 0 1000.00 -999 ? >LEU~B 145 57.83 36.86 55.23 59.56 37.15 53.98 58.70 37.01 54.61 3 0 1000.00 -999 ? >ARG~B 146 51.39 35.69 59.60 52.23 36.10 62.54 51.81 35.89 61.07 2 0 1000.00 -999 ? >VAL~B 147 53.47 39.67 59.78 54.11 39.98 61.84 53.79 39.83 60.81 3 0 1000.00 -999 ? >ARG~B 148 58.64 42.65 57.29 60.59 41.25 59.21 59.62 41.95 58.25 2 0 1000.00 -999 ? >ILE~B 149 52.50 39.29 53.97 52.73 38.34 53.08 52.61 38.81 53.52 3 0 1000.00 -999 ? >ASP~B 150 49.40 40.53 58.37 49.01 38.49 58.52 49.20 39.51 58.44 2 0 1000.00 -999 ? >ARG~B 151 53.24 45.47 60.07 55.51 47.56 60.05 54.37 46.51 60.06 2 0 1000.00 -999 ? >PHE~B 152 51.33 44.90 51.29 50.72 45.45 48.60 51.03 45.18 49.95 3 0 1000.00 -999 ? >MET?B 153 47.40 43.68 53.17 47.48 41.61 50.54 47.44 42.65 51.85 2 0 1000.00 -999 ? >GLU~B 154 46.00 44.97 58.23 46.47 45.54 60.21 46.24 45.26 59.22 2 0 1000.00 -999 ? >GLU~B 155 47.45 49.95 55.28 49.28 48.96 55.74 48.36 49.45 55.51 2 0 1000.00 -999 ? >LYS~B 156 47.19 48.21 49.98 51.58 49.56 53.38 49.38 48.88 51.68 2 0 1000.00 -999 ? >PRO.B 157 44.90 48.07 46.30 45.35 46.65 47.99 45.12 47.36 47.14 3 0 1000.00 -999 ?