REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 10-FEB-03 1NXH COMPND MTH396 PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 SYNONYM: CONSERVED PROTEIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER SOURCE 3 THERMAUTOTROPHICUS; SOURCE 4 ORGANISM_TAXID: 145262; SOURCE 5 GENE: MTH396; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR R.KHAYAT,A.SAVCHENKO,A.EDWARDS,C.AROWSMITH,L.TONG,NORTHEAST AUTHOR 2 STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 7 8 HET MSE A 10 8 HET MSE A 44 8 HET MSE A 49 8 HET MSE A 84 8 HET MSE B 207 8 HET MSE B 210 8 HET MSE B 244 8 HET MSE B 249 8 HET MSE B 284 8 SSBOND 1 CYS A 66 CYS B 278 1555 1555 2.05 SSBOND 2 CYS A 78 CYS B 266 1555 1555 2.04 >GLU.A 3 52.55 4.29 10.75 53.63 5.45 9.32 53.09 4.87 10.04 2 0 1000.00 -999 ? >GLY~A 4 52.76 9.03 10.94 52.76 8.93 11.77 52.76 8.98 11.35 1 0 1000.00 -999 ? >GLU~A 5 55.20 10.06 16.48 55.88 12.05 16.44 55.54 11.06 16.46 2 0 1000.00 -999 ? >LEU~A 6 57.97 11.26 10.94 60.02 11.78 10.46 59.00 11.52 10.70 3 0 1000.00 -999 ? >MET?A 7 55.09 14.42 10.39 52.90 11.98 7.70 53.99 13.20 9.04 2 0 1000.00 -999 ? >ARG~A 8 50.70 15.45 15.02 49.89 17.32 17.33 50.29 16.38 16.17 2 0 1000.00 -999 ? >LEU~A 9 58.15 15.20 14.97 59.44 14.86 16.63 58.80 15.03 15.80 3 0 1000.00 -999 ? >MET?A 10 58.41 17.82 11.53 60.34 15.95 9.06 59.38 16.89 10.29 2 0 1000.00 -999 ? >LYS~A 11 55.76 20.55 11.78 50.83 18.54 9.39 53.29 19.55 10.58 2 0 1000.00 -999 ? >ARG~A 12 53.62 20.08 17.78 51.03 21.14 19.07 52.33 20.61 18.43 2 0 1000.00 -999 ? >ARG~A 13 62.05 19.20 13.88 63.46 18.29 16.46 62.76 18.75 15.17 2 0 1000.00 -999 ? >ILE~A 14 57.53 24.63 11.22 57.49 24.81 9.81 57.51 24.72 10.51 3 0 1000.00 -999 ? >LEU~A 15 54.44 25.33 15.44 52.68 25.18 14.21 53.56 25.26 14.83 3 0 1000.00 -999 ? >GLU~A 16 57.98 24.31 19.50 57.41 22.29 19.62 57.69 23.30 19.56 2 0 1000.00 -999 ? >SER~A 17 60.55 27.82 15.17 61.19 28.95 13.12 60.87 28.39 14.15 2 0 1000.00 -999 ? >TYR~A 18 63.29 33.11 17.09 63.60 35.71 18.13 63.45 34.41 17.61 3 0 1000.00 -999 ? >ARG~A 19 61.62 31.90 10.05 61.60 30.97 7.14 61.61 31.44 8.59 2 0 1000.00 -999 ? >TRP~A 20 57.47 29.73 11.19 53.67 28.86 10.54 55.57 29.29 10.86 3 0 1000.00 -999 ? >GLN~A 21 57.63 29.89 18.56 55.96 29.23 19.73 56.80 29.56 19.15 2 0 1000.00 -999 ? >GLU~A 22 59.97 35.90 18.50 59.47 37.30 19.99 59.72 36.60 19.24 2 0 1000.00 -999 ? >ASP~A 23 56.72 36.67 12.81 58.64 37.52 12.93 57.68 37.10 12.87 2 0 1000.00 -999 ? >VAL~A 24 52.89 34.54 14.06 52.81 33.45 12.20 52.85 34.00 13.13 3 0 1000.00 -999 ? >VAL.A 25 51.97 32.12 16.82 53.01 30.19 16.78 52.49 31.15 16.80 3 0 1000.00 -999 ? >LYS.A 26 52.55 34.62 19.63 57.67 34.90 22.44 55.11 34.76 21.04 2 0 1000.00 -999 ? >PRO.A 27 53.59 37.74 16.77 51.87 37.26 18.07 52.73 37.50 17.42 3 0 1000.00 -999 ? >LEU.A 28 47.93 35.17 15.96 47.54 35.32 13.83 47.73 35.25 14.89 3 0 1000.00 -999 ? >SER.A 29 47.21 36.91 20.56 49.33 36.62 21.70 48.27 36.77 21.13 2 0 1000.00 -999 ? >ARG.A 30 44.60 42.37 18.56 43.36 43.24 21.26 43.98 42.81 19.91 2 0 1000.00 -999 ? >GLU~A 31 41.72 35.37 17.60 43.57 35.59 16.61 42.64 35.48 17.10 2 0 1000.00 -999 ? >LEU~A 32 40.66 36.12 24.05 38.97 37.45 24.48 39.81 36.78 24.26 3 0 1000.00 -999 ? >GLU~A 33 47.34 33.87 21.99 47.91 33.75 19.94 47.62 33.81 20.97 2 0 1000.00 -999 ? >ILE~A 34 42.15 30.48 22.85 42.12 30.66 22.07 42.13 30.57 22.46 3 0 1000.00 -999 ? >ASP~A 35 46.43 29.65 26.18 47.17 30.38 28.01 46.80 30.02 27.09 2 0 1000.00 -999 ? >VAL~A 36 49.20 30.33 22.42 51.27 30.98 22.10 50.23 30.66 22.26 3 0 1000.00 -999 ? >GLU~A 37 49.11 24.63 24.86 49.50 23.91 26.82 49.31 24.27 25.84 2 0 1000.00 -999 ? >GLU~A 38 44.58 26.74 23.77 42.71 27.58 24.24 43.64 27.16 24.00 2 0 1000.00 -999 ? >PHE~A 39 47.02 30.17 17.42 46.93 31.56 14.98 46.98 30.87 16.20 3 0 1000.00 -999 ? >GLN~A 40 51.89 25.32 18.32 53.59 25.49 19.56 52.74 25.41 18.94 2 0 1000.00 -999 ? >ASP~A 41 46.75 22.39 19.29 47.96 22.41 20.97 47.35 22.40 20.13 2 0 1000.00 -999 ? >ILE~A 42 44.21 25.92 16.13 43.06 26.77 16.29 43.64 26.34 16.21 3 0 1000.00 -999 ? >LEU~A 43 48.75 26.15 13.56 48.80 28.29 13.56 48.78 27.22 13.56 3 0 1000.00 -999 ? >MET?A 44 48.77 21.82 13.79 51.83 20.70 14.61 50.30 21.26 14.20 2 0 1000.00 -999 ? >ASP~A 45 44.10 20.89 14.28 42.27 20.04 13.65 43.19 20.47 13.97 2 0 1000.00 -999 ? >LYS~A 46 44.35 22.81 10.25 38.86 24.01 11.62 41.61 23.41 10.93 2 0 1000.00 -999 ? >LEU~A 47 48.38 24.69 8.34 47.96 26.79 8.03 48.17 25.74 8.18 3 0 1000.00 -999 ? >ASP~A 48 48.77 20.05 5.01 49.13 21.40 3.45 48.95 20.72 4.23 2 0 1000.00 -999 ? >MET?A 49 52.93 20.15 5.93 55.85 19.34 7.32 54.39 19.75 6.63 2 0 1000.00 -999 ? >SER~A 50 53.35 21.76 2.50 52.94 20.05 0.81 53.14 20.90 1.66 2 0 1000.00 -999 ? >SER~A 51 51.40 24.73 3.81 49.10 24.09 3.64 50.25 24.41 3.72 2 0 1000.00 -999 ? >LEU~A 52 53.82 24.13 7.91 52.65 24.26 9.70 53.23 24.19 8.81 3 0 1000.00 -999 ? >GLU~A 53 58.20 23.07 5.72 59.83 21.78 5.29 59.01 22.43 5.50 2 0 1000.00 -999 ? >ALA~A 54 55.47 27.86 2.64 54.44 27.14 1.76 54.96 27.50 2.20 2 0 1000.00 -999 ? >LEU~A 55 52.97 29.70 6.33 50.85 29.84 6.58 51.91 29.77 6.45 3 0 1000.00 -999 ? >HIS~A 56 57.99 33.03 8.30 58.63 34.63 9.50 58.31 33.83 8.90 3 0 1000.00 -999 ? >PRO~A 57 58.75 32.04 2.99 57.46 33.57 3.97 58.10 32.81 3.48 3 0 1000.00 -999 ? >ARG~A 58 51.16 32.46 0.76 50.09 30.06 2.33 50.63 31.26 1.55 2 0 1000.00 -999 ? >PHE~A 59 53.05 35.82 8.20 52.12 37.15 10.50 52.58 36.49 9.35 3 0 1000.00 -999 ? >GLU~A 60 58.25 37.75 6.76 57.45 38.88 8.39 57.85 38.31 7.57 2 0 1000.00 -999 ? >SER~A 61 54.95 39.72 2.18 54.12 37.95 0.75 54.53 38.83 1.46 2 0 1000.00 -999 ? >ALA~A 62 51.45 40.40 3.44 50.45 39.26 3.44 50.95 39.83 3.44 2 0 1000.00 -999 ? >ARG~A 63 53.67 41.89 10.09 55.94 43.22 11.70 54.80 42.55 10.90 2 0 1000.00 -999 ? >PRO~A 64 53.31 44.27 3.51 52.36 44.54 5.50 52.84 44.41 4.50 3 0 1000.00 -999 ? >ARG~A 65 47.42 42.62 0.67 46.42 40.04 2.01 46.92 41.33 1.34 2 0 1000.00 -999 ? >CSS~A 66 47.28 43.39 6.50 47.04 40.62 6.15 47.16 42.00 6.33 2 0 1000.00 -999 ? >ILE~A 67 49.85 46.69 8.96 50.97 46.80 9.82 50.41 46.74 9.39 3 0 1000.00 -999 ? >ARG~A 68 49.00 49.60 3.11 49.26 52.42 2.00 49.13 51.01 2.56 2 0 1000.00 -999 ? >GLU~A 69 43.45 45.27 4.75 42.66 43.32 4.51 43.06 44.29 4.63 2 0 1000.00 -999 ? >LYS~A 70 43.79 47.21 10.26 43.92 44.09 15.10 43.85 45.65 12.68 2 0 1000.00 -999 ? >LEU~A 71 46.02 51.47 9.51 47.93 51.46 10.49 46.98 51.47 10.00 3 0 1000.00 -999 ? >HIS~A 72 40.97 51.91 5.43 39.84 53.17 4.18 40.41 52.54 4.81 3 0 1000.00 -999 ? >SER~A 73 39.58 50.23 9.94 38.53 48.53 11.26 39.05 49.38 10.60 2 0 1000.00 -999 ? >ASP~A 74 42.15 50.97 13.93 42.21 48.94 14.38 42.18 49.95 14.16 2 0 1000.00 -999 ? >LEU~A 75 42.31 55.38 11.14 44.22 55.82 12.06 43.26 55.60 11.60 3 0 1000.00 -999 ? >GLN~A 76 36.87 55.55 13.40 36.03 53.62 13.90 36.45 54.58 13.65 2 0 1000.00 -999 ? >LEU~A 77 39.91 55.17 6.83 41.53 56.49 7.27 40.72 55.83 7.05 3 0 1000.00 -999 ? >CSS~A 78 35.66 53.60 5.88 33.56 51.66 5.54 34.61 52.63 5.71 2 0 1000.00 -999 ? >TRP~A 79 32.63 54.65 9.58 28.89 55.02 8.42 30.76 54.83 9.00 3 0 1000.00 -999 ? >LEU~A 80 37.37 59.59 7.72 36.91 59.98 9.77 37.14 59.78 8.75 3 0 1000.00 -999 ? >VAL~A 81 36.99 58.61 3.31 39.07 58.34 2.82 38.03 58.47 3.06 3 0 1000.00 -999 ? >ASP.A 82 34.94 54.53 1.73 36.90 53.69 2.00 35.92 54.11 1.87 2 0 1000.00 -999 ? >VAL.A 83 31.71 57.46 2.76 30.38 56.41 4.09 31.04 56.93 3.42 3 0 1000.00 -999 ? >MET?A 84 31.89 61.05 3.96 31.01 61.25 8.17 31.45 61.15 6.07 2 0 1000.00 -999 ? >GLU.A 85 33.87 61.26 -0.07 33.26 61.87 -2.00 33.56 61.57 -1.04 2 0 1000.00 -999 ? >ILE.A 86 35.84 64.02 6.38 35.28 64.31 7.65 35.56 64.16 7.01 3 0 1000.00 -999 ? >ILE.A 87 40.32 62.29 5.17 41.35 62.15 6.17 40.84 62.22 5.67 3 0 1000.00 -999 ? >SER~A 88 41.38 62.99 0.72 43.59 63.92 0.93 42.49 63.45 0.83 2 0 1000.00 -999 ? >VAL~A 89 42.48 59.59 -0.49 41.90 58.13 -2.02 42.19 58.86 -1.25 3 0 1000.00 -999 ? >ASP~A 90 46.19 62.38 -1.72 45.48 62.31 -3.73 45.83 62.35 -2.72 2 0 1000.00 -999 ? >ASP~A 91 44.96 62.99 3.39 45.25 65.06 3.06 45.10 64.02 3.23 2 0 1000.00 -999 ? >ALA~A 92 44.62 58.72 3.74 43.31 58.14 3.25 43.96 58.43 3.50 2 0 1000.00 -999 ? >GLU~A 93 47.59 55.22 -0.24 45.95 53.88 -0.07 46.77 54.55 -0.15 2 0 1000.00 -999 ? >ALA~A 94 50.03 58.76 2.97 50.08 60.27 2.86 50.06 59.52 2.92 2 0 1000.00 -999 ? >LEU~A 95 47.60 58.85 7.13 47.26 59.19 9.25 47.43 59.02 8.19 3 0 1000.00 -999 ? >LYS~A 96 48.56 54.65 6.29 44.12 52.79 2.79 46.34 53.72 4.54 2 0 1000.00 -999 ? >ASP~A 97 52.53 55.39 3.60 51.64 54.89 1.76 52.09 55.14 2.68 2 0 1000.00 -999 ? >GLU~A 98 52.45 58.35 7.57 52.52 60.42 7.75 52.49 59.38 7.66 2 0 1000.00 -999 ? >ILE~A 99 50.57 54.35 10.69 50.41 55.16 11.94 50.49 54.76 11.31 3 0 1000.00 -999 ? >THR~A 100 52.67 51.15 8.59 51.79 50.05 6.99 52.23 50.60 7.79 2 0 1000.00 -999 ? >GLU~A 101 58.17 53.61 7.19 58.65 55.32 6.04 58.41 54.47 6.62 2 0 1000.00 -999 ? >LEU~A 102 55.61 53.37 12.65 56.21 55.22 13.53 55.91 54.29 13.09 3 0 1000.00 -999 ? >VAL~A 103 54.83 49.23 12.86 52.93 48.50 12.06 53.88 48.87 12.46 3 0 1000.00 -999 ? >LEU~A 104 56.90 47.77 8.75 55.25 46.95 7.61 56.07 47.36 8.18 3 0 1000.00 -999 ? >ALA~A 105 59.99 48.81 11.91 60.44 50.23 11.68 60.21 49.52 11.80 2 0 1000.00 -999 ? >GLY.A 106 59.05 47.33 15.28 58.56 47.89 15.03 58.81 47.61 15.15 1 0 1000.00 -999 ? >ARG.A 107 55.03 52.28 17.68 56.38 54.44 19.39 55.71 53.36 18.54 2 0 1000.00 -999 ? >GLU~A 108 52.65 47.93 20.86 53.03 45.94 21.40 52.84 46.93 21.13 2 0 1000.00 -999 ? >TYR~A 109 48.55 47.83 15.65 46.39 48.86 14.20 47.47 48.35 14.92 3 0 1000.00 -999 ? >SER~A 110 48.90 49.76 19.84 49.63 47.83 21.06 49.26 48.79 20.45 2 0 1000.00 -999 ? >GLU~A 111 52.87 51.83 22.16 54.83 51.17 22.61 53.85 51.50 22.38 2 0 1000.00 -999 ? >ALA~A 112 51.58 53.18 16.52 52.04 52.15 15.51 51.81 52.66 16.02 2 0 1000.00 -999 ? >LEU~A 113 46.77 52.46 16.56 44.66 52.64 16.08 45.71 52.55 16.32 3 0 1000.00 -999 ? >SER~A 114 47.75 56.22 18.76 47.85 55.02 20.86 47.80 55.62 19.81 2 0 1000.00 -999 ? >GLU~A 115 52.78 58.75 16.87 52.60 60.69 16.02 52.69 59.72 16.44 2 0 1000.00 -999 ? >GLY~A 116 48.10 57.71 13.67 47.85 58.01 14.42 47.97 57.86 14.05 1 0 1000.00 -999 ? >ARG~A 117 42.47 57.56 17.34 42.28 54.62 18.26 42.38 56.09 17.80 2 0 1000.00 -999 ? >ARG~A 118 49.72 62.46 19.30 50.95 59.80 20.29 50.33 61.13 19.80 2 0 1000.00 -999 ? >ARG~A 119 51.26 62.37 10.40 53.61 60.44 10.94 52.44 61.41 10.67 2 0 1000.00 -999 ? >LEU~A 120 43.81 60.92 12.20 41.92 60.47 11.21 42.86 60.70 11.70 3 0 1000.00 -999 ? >HIS~A 121 42.56 63.74 16.41 41.24 62.44 17.42 41.90 63.09 16.92 3 0 1000.00 -999 ? >GLU~A 122 48.13 67.69 12.26 50.00 67.28 13.11 49.06 67.49 12.68 2 0 1000.00 -999 ? >ILE~A 123 44.48 65.10 8.46 44.88 64.21 7.43 44.68 64.65 7.95 3 0 1000.00 -999 ? >LEU~A 124 40.18 65.97 11.32 39.24 64.05 11.00 39.71 65.01 11.16 3 0 1000.00 -999 ? >ARG~A 125 42.23 69.25 15.55 42.51 67.92 18.28 42.37 68.59 16.92 2 0 1000.00 -999 ? >SER.A 126 43.11 71.61 8.63 45.03 70.16 8.87 44.07 70.89 8.75 2 0 1000.00 -999 ? >GLU~B 205 24.95 84.47 10.94 25.25 82.43 11.36 25.10 83.45 11.15 2 0 1000.00 -999 ? >LEU~B 206 21.18 81.84 6.07 19.27 82.86 6.21 20.22 82.35 6.14 3 0 1000.00 -999 ? >MET?B 207 24.12 78.69 5.78 26.33 79.57 2.33 25.22 79.13 4.05 2 0 1000.00 -999 ? >ARG~B 208 27.98 81.42 8.80 27.12 83.54 6.76 27.55 82.48 7.78 2 0 1000.00 -999 ? >LEU~B 209 21.76 78.83 10.79 20.21 78.89 12.29 20.98 78.86 11.54 3 0 1000.00 -999 ? >MET?B 210 20.98 75.60 7.97 20.34 77.91 4.47 20.66 76.75 6.22 2 0 1000.00 -999 ? >LYS~B 211 23.69 72.96 8.39 28.78 73.51 5.56 26.23 73.24 6.97 2 0 1000.00 -999 ? >ARG~B 212 26.20 74.49 14.33 27.08 76.83 16.12 26.64 75.66 15.22 2 0 1000.00 -999 ? >ARG~B 213 17.87 73.52 13.03 17.71 71.06 14.90 17.79 72.29 13.97 2 0 1000.00 -999 ? >ILE~B 214 21.88 68.83 8.91 21.61 68.32 7.55 21.74 68.57 8.23 3 0 1000.00 -999 ? >LEU~B 215 25.64 68.98 12.83 27.30 68.92 11.42 26.47 68.95 12.13 3 0 1000.00 -999 ? >GLU~B 216 22.11 71.16 17.00 23.85 72.17 16.35 22.98 71.67 16.67 2 0 1000.00 -999 ? >SER~B 217 19.60 66.59 13.84 18.77 65.20 11.97 19.19 65.89 12.90 2 0 1000.00 -999 ? >TYR~B 218 17.05 64.14 17.84 16.44 65.69 20.11 16.74 64.92 18.97 3 0 1000.00 -999 ? >ARG~B 219 16.60 60.99 10.69 16.52 62.76 8.19 16.56 61.87 9.44 2 0 1000.00 -999 ? >TRP~B 220 21.87 64.15 10.10 25.29 64.00 8.15 23.58 64.07 9.12 3 0 1000.00 -999 ? >GLN~B 221 23.04 65.29 17.09 24.70 66.14 18.12 23.87 65.72 17.60 2 0 1000.00 -999 ? >GLU~B 222 20.91 59.53 18.91 22.32 59.39 20.49 21.61 59.46 19.70 2 0 1000.00 -999 ? >ASP~B 223 23.00 57.60 12.91 23.65 56.41 11.30 23.33 57.00 12.11 2 0 1000.00 -999 ? >VAL~B 224 27.12 59.65 13.18 27.29 60.21 11.09 27.21 59.93 12.13 3 0 1000.00 -999 ? >VAL.B 225 28.31 62.61 15.23 27.47 64.60 15.11 27.89 63.61 15.17 3 0 1000.00 -999 ? >LYS.B 226 28.30 60.86 18.61 26.77 59.84 23.69 27.53 60.35 21.15 2 0 1000.00 -999 ? >PRO.B 227 26.94 57.46 16.27 28.75 57.97 17.47 27.85 57.71 16.87 3 0 1000.00 -999 ? >LEU.B 228 32.43 59.41 14.55 32.88 58.60 12.57 32.65 59.01 13.56 3 0 1000.00 -999 ? >SER.B 229 33.65 58.76 19.31 33.08 57.04 20.93 33.37 57.90 20.12 2 0 1000.00 -999 ? >ARG.B 230 33.68 53.96 16.50 32.22 52.25 14.40 32.95 53.10 15.45 2 0 1000.00 -999 ? >GLU.B 231 38.86 59.46 15.59 37.07 59.47 14.48 37.96 59.46 15.04 2 0 1000.00 -999 ? >VAL~B 236 32.08 65.46 20.08 30.04 65.39 20.85 31.06 65.42 20.47 3 0 1000.00 -999 ? >GLU~B 237 32.35 71.56 21.02 30.62 72.56 20.31 31.48 72.06 20.67 2 0 1000.00 -999 ? >GLU~B 238 37.22 70.21 17.93 39.19 69.51 18.24 38.20 69.86 18.08 2 0 1000.00 -999 ? >PHE~B 239 33.43 64.58 14.66 33.19 62.90 12.39 33.31 63.74 13.53 3 0 1000.00 -999 ? >GLN~B 240 28.96 68.31 16.45 26.95 68.65 15.84 27.96 68.48 16.15 2 0 1000.00 -999 ? >ASP~B 241 33.70 72.63 14.87 32.73 72.97 16.69 33.22 72.80 15.78 2 0 1000.00 -999 ? >ILE~B 242 35.87 68.49 12.31 37.06 69.07 12.78 36.47 68.78 12.55 3 0 1000.00 -999 ? >LEU~B 243 31.09 67.67 10.42 30.85 65.55 10.71 30.97 66.61 10.57 3 0 1000.00 -999 ? >MET?B 244 30.94 72.01 9.71 27.92 73.30 11.30 29.43 72.66 10.51 2 0 1000.00 -999 ? >ASP~B 245 35.63 72.79 9.51 37.49 73.30 8.65 36.56 73.04 9.08 2 0 1000.00 -999 ? >LYS~B 246 34.91 70.24 5.94 39.85 68.22 7.46 37.38 69.23 6.70 2 0 1000.00 -999 ? >LEU~B 247 30.73 68.13 4.82 31.12 66.02 4.68 30.93 67.08 4.75 3 0 1000.00 -999 ? >ASP~B 248 29.92 72.13 0.86 28.84 71.05 -0.59 29.38 71.59 0.13 2 0 1000.00 -999 ? >MET?B 249 25.75 72.11 2.26 23.25 73.39 3.96 24.50 72.75 3.11 2 0 1000.00 -999 ? >SER~B 250 24.90 69.85 -0.66 26.89 70.05 -2.04 25.89 69.95 -1.35 2 0 1000.00 -999 ? >SER~B 251 27.03 67.22 1.01 29.28 67.71 0.29 28.15 67.46 0.65 2 0 1000.00 -999 ? >LEU~B 252 25.06 68.79 5.13 26.92 68.69 6.18 25.99 68.74 5.65 3 0 1000.00 -999 ? >GLU~B 253 19.51 68.31 2.53 18.36 67.23 1.12 18.94 67.77 1.83 2 0 1000.00 -999 ? >ALA~B 254 22.83 63.83 1.11 23.60 64.32 -0.12 23.21 64.08 0.50 2 0 1000.00 -999 ? >LEU~B 255 26.14 62.69 4.45 28.13 63.31 3.78 27.13 63.00 4.11 3 0 1000.00 -999 ? >HIS~B 256 21.29 60.52 8.15 21.07 60.08 10.19 21.18 60.30 9.17 3 0 1000.00 -999 ? >PRO~B 257 20.09 60.15 2.63 21.32 58.68 3.76 20.71 59.41 3.20 3 0 1000.00 -999 ? >ARG~B 258 27.67 58.45 0.42 29.52 60.26 -1.28 28.59 59.36 -0.43 2 0 1000.00 -999 ? >PHE~B 259 26.21 58.78 6.55 27.96 60.96 6.59 27.09 59.87 6.57 3 0 1000.00 -999 ? >GLU~B 260 21.01 55.65 7.27 21.28 55.26 9.34 21.15 55.46 8.30 2 0 1000.00 -999 ? >SER~B 261 23.46 52.13 3.08 24.02 53.70 1.28 23.74 52.92 2.18 2 0 1000.00 -999 ? >ALA~B 262 27.14 51.71 4.02 28.08 52.81 3.52 27.61 52.26 3.77 2 0 1000.00 -999 ? >ARG~B 263 25.19 52.66 10.91 23.18 51.15 12.72 24.18 51.91 11.82 2 0 1000.00 -999 ? >PRO~B 264 24.64 47.72 6.35 26.67 48.11 7.15 25.66 47.91 6.75 3 0 1000.00 -999 ? >ARG~B 265 31.18 49.61 2.02 29.62 48.12 -0.17 30.40 48.86 0.93 2 0 1000.00 -999 ? >CSS~B 266 31.82 49.51 7.25 31.80 52.19 6.43 31.81 50.85 6.84 2 0 1000.00 -999 ? >ILE~B 267 29.72 46.92 10.70 28.79 47.08 11.76 29.26 47.00 11.23 3 0 1000.00 -999 ? >ARG~B 268 29.56 42.49 5.43 31.13 40.01 4.42 30.34 41.25 4.93 2 0 1000.00 -999 ? >GLU~B 269 35.02 46.89 5.20 35.55 48.59 4.03 35.29 47.74 4.62 2 0 1000.00 -999 ? >LYS~B 270 35.78 46.43 11.05 37.16 49.71 14.85 36.47 48.07 12.95 2 0 1000.00 -999 ? >LEU~B 271 33.55 42.15 11.56 31.84 42.07 12.86 32.69 42.11 12.21 3 0 1000.00 -999 ? >HIS~B 272 38.16 41.01 6.95 39.40 39.76 5.81 38.78 40.39 6.38 3 0 1000.00 -999 ? >SER~B 273 39.89 43.38 10.77 41.11 45.44 10.88 40.50 44.41 10.82 2 0 1000.00 -999 ? >ASP~B 274 38.02 43.53 15.21 38.07 45.67 15.29 38.05 44.60 15.25 2 0 1000.00 -999 ? >LEU~B 275 37.50 38.60 13.32 35.65 38.33 14.40 36.58 38.46 13.86 3 0 1000.00 -999 ? >GLN~B 276 43.33 38.75 14.85 44.16 40.68 14.57 43.75 39.72 14.71 2 0 1000.00 -999 ? >LEU~B 277 39.22 37.78 8.96 37.69 36.68 10.02 38.46 37.23 9.49 3 0 1000.00 -999 ? >CSS~B 278 43.42 39.01 7.11 45.05 40.97 5.85 44.23 39.99 6.48 2 0 1000.00 -999 ? >TRP~B 279 46.43 38.63 10.90 49.68 39.39 8.82 48.06 39.01 9.86 3 0 1000.00 -999 ? >LEU~B 280 42.02 33.66 10.33 42.41 33.57 12.45 42.21 33.61 11.39 3 0 1000.00 -999 ? >VAL~B 281 41.78 33.67 5.81 39.68 33.98 5.58 40.73 33.82 5.69 3 0 1000.00 -999 ? >ASP.B 282 43.63 37.28 3.12 41.83 38.27 2.59 42.73 37.77 2.86 2 0 1000.00 -999 ? >VAL.B 283 46.91 34.51 4.28 48.60 35.68 5.03 47.75 35.10 4.66 3 0 1000.00 -999 ? >MET?B 284 46.90 31.34 6.34 48.05 32.31 10.36 47.48 31.83 8.35 2 0 1000.00 -999 ? >GLU.B 285 44.13 30.36 2.61 45.23 29.57 0.97 44.68 29.97 1.79 2 0 1000.00 -999 ? >ILE.B 286 43.43 28.79 9.74 44.32 28.89 10.68 43.88 28.84 10.21 3 0 1000.00 -999 ? >ILE.B 287 38.83 30.65 8.80 37.94 31.09 9.95 38.39 30.87 9.38 3 0 1000.00 -999 ? >SER~B 288 37.13 28.89 4.89 34.91 28.05 5.34 36.02 28.47 5.11 2 0 1000.00 -999 ? >VAL~B 289 35.84 31.98 3.10 36.14 33.04 1.24 35.99 32.51 2.17 3 0 1000.00 -999 ? >ASP~B 290 31.95 29.13 3.14 31.21 29.05 1.21 31.58 29.09 2.18 2 0 1000.00 -999 ? >ASP~B 291 33.81 29.45 8.01 33.45 27.36 8.01 33.63 28.41 8.01 2 0 1000.00 -999 ? >ALA~B 292 34.20 33.75 7.39 35.49 34.18 6.72 34.84 33.97 7.06 2 0 1000.00 -999 ? >GLU~B 293 32.35 35.60 2.86 32.46 37.71 2.69 32.40 36.66 2.78 2 0 1000.00 -999 ? >ALA~B 294 28.87 33.71 7.26 28.83 32.22 7.49 28.85 32.96 7.38 2 0 1000.00 -999 ? >LEU~B 295 31.74 34.42 11.09 32.43 34.86 13.10 32.09 34.64 12.10 3 0 1000.00 -999 ? >LYS~B 296 30.68 38.38 9.37 35.43 38.90 5.95 33.05 38.64 7.66 2 0 1000.00 -999 ? >ASP~B 297 26.35 37.13 7.56 27.00 37.05 5.56 26.67 37.09 6.56 2 0 1000.00 -999 ? >GLU~B 298 25.89 34.54 11.44 27.04 32.92 12.11 26.47 33.73 11.78 2 0 1000.00 -999 ? >ILE~B 299 29.11 39.56 14.04 29.13 38.87 15.33 29.12 39.21 14.68 3 0 1000.00 -999 ? >THR~B 300 26.89 42.42 11.44 27.62 43.17 9.51 27.25 42.80 10.47 2 0 1000.00 -999 ? >GLU~B 301 21.44 39.65 11.05 21.32 40.34 9.07 21.38 40.00 10.06 2 0 1000.00 -999 ? >LEU~B 302 24.49 41.03 16.29 24.30 39.09 17.17 24.40 40.06 16.73 3 0 1000.00 -999 ? >VAL~B 303 25.25 45.10 15.47 27.31 45.75 15.30 26.28 45.42 15.38 3 0 1000.00 -999 ? >LEU~B 304 22.54 45.84 11.50 23.76 46.30 9.77 23.15 46.07 10.63 3 0 1000.00 -999 ? >ALA~B 305 19.96 45.44 15.32 19.53 43.98 15.47 19.74 44.71 15.40 2 0 1000.00 -999 ? >GLY.B 306 21.26 47.56 18.18 21.75 46.97 17.96 21.50 47.26 18.07 1 0 1000.00 -999 ? >ARG.B 307 25.40 42.31 20.67 24.24 41.90 23.46 24.82 42.10 22.07 2 0 1000.00 -999 ? >GLU~B 308 26.16 48.16 23.09 25.63 49.92 22.04 25.90 49.04 22.56 2 0 1000.00 -999 ? >TYR~B 309 31.81 47.08 16.97 33.92 45.85 15.56 32.86 46.47 16.27 3 0 1000.00 -999 ? >SER~B 310 32.02 46.04 21.51 32.45 46.29 23.86 32.23 46.17 22.69 2 0 1000.00 -999 ? >GLU~B 311 28.40 44.68 24.51 26.56 44.79 25.48 27.48 44.74 24.99 2 0 1000.00 -999 ? >ALA~B 312 29.03 41.93 19.41 28.46 42.72 18.24 28.75 42.32 18.82 2 0 1000.00 -999 ? >LEU~B 313 33.76 42.67 18.65 35.51 42.58 17.41 34.63 42.63 18.03 3 0 1000.00 -999 ? >SER~B 314 33.11 39.50 21.74 33.38 41.04 23.60 33.24 40.27 22.67 2 0 1000.00 -999 ? >GLU~B 315 28.16 36.35 19.66 28.12 34.69 20.96 28.14 35.52 20.31 2 0 1000.00 -999 ? >GLY~B 316 32.12 36.96 17.10 32.46 36.81 17.86 32.29 36.89 17.48 1 0 1000.00 -999 ? >ARG~B 317 38.12 37.52 21.09 38.75 40.35 20.08 38.43 38.94 20.59 2 0 1000.00 -999 ? >ARG~B 318 30.33 32.99 22.79 31.54 35.15 24.67 30.94 34.07 23.73 2 0 1000.00 -999 ? >ARG~B 319 28.54 33.29 16.33 25.69 34.43 16.09 27.12 33.86 16.21 2 0 1000.00 -999 ? >LEU~B 320 36.22 33.45 15.74 38.15 33.63 14.79 37.18 33.54 15.26 3 0 1000.00 -999 ? >HIS~B 321 38.07 31.68 20.24 39.21 33.40 20.62 38.64 32.54 20.43 3 0 1000.00 -999 ? >GLU~B 322 32.19 26.65 17.37 30.24 27.07 16.66 31.22 26.86 17.01 2 0 1000.00 -999 ? >ILE~B 323 35.10 28.50 13.17 34.28 29.21 12.17 34.69 28.85 12.67 3 0 1000.00 -999 ? >LEU~B 324 39.79 28.27 15.49 40.83 29.92 14.56 40.31 29.10 15.03 3 0 1000.00 -999 ? >ARG~B 325 37.15 25.62 20.51 34.19 24.78 20.39 35.67 25.20 20.45 2 0 1000.00 -999 ? >SER.B 326 36.60 22.31 14.60 34.55 22.32 13.30 35.57 22.32 13.95 2 0 1000.00 -999 ?