REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 08-NOV-07 2ZCA COMPND PUTATIVE UNCHARACTERIZED PROTEIN TTHB189; COMPND 3 CHAIN: A, B; COMPND 4 SYNONYM: CRISPR-ASSOCIATED PROTEIN, CSE2 FAMILY; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 274; SOURCE 4 STRAIN: HB8; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: B834(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET-11A AUTHOR Y.AGARI,A.SHINKAI,S.YOKOYAMA,S.KURAMITSU,RIKEN STRUCTURAL AUTHOR 2 GENOMICS/PROTEOMICS INITIATIVE (RSGI) HET MSE A 1 8 HET MSE A 42 8 HET MSE B 1 8 HET MSE B 42 8 >MET?A 1 24.73 42.21 10.19 28.83 41.44 11.06 26.78 41.83 10.62 2 0 1000.00 -999 ? >SER~A 2 22.46 39.17 10.40 23.12 37.54 8.72 22.79 38.36 9.56 2 0 1000.00 -999 ? >PRO~A 3 20.54 36.80 13.53 22.58 37.01 12.66 21.56 36.90 13.09 3 0 1000.00 -999 ? >GLY~A 4 24.54 34.31 10.60 24.74 35.08 10.78 24.64 34.69 10.69 1 0 1000.00 -999 ? >GLU~A 5 25.88 37.96 7.42 25.25 39.70 6.41 25.57 38.83 6.91 2 0 1000.00 -999 ? >ARG~A 6 25.83 40.18 15.35 23.14 41.06 14.22 24.49 40.62 14.78 2 0 1000.00 -999 ? >PHE~A 7 28.00 31.87 14.81 28.88 29.63 16.25 28.44 30.75 15.53 3 0 1000.00 -999 ? >LEU~A 8 30.13 33.95 9.36 31.05 33.11 7.60 30.59 33.53 8.48 3 0 1000.00 -999 ? >ASP~A 9 32.32 37.99 12.11 33.92 39.32 12.50 33.12 38.66 12.31 2 0 1000.00 -999 ? >TRP~A 10 32.64 32.50 17.54 33.73 34.75 20.59 33.18 33.63 19.06 3 0 1000.00 -999 ? >LEU~A 11 33.29 30.69 12.83 31.87 29.31 13.71 32.58 30.00 13.27 3 0 1000.00 -999 ? >LYS~A 12 36.60 33.25 11.19 36.72 31.00 6.44 36.66 32.12 8.81 2 0 1000.00 -999 ? >ARG~A 13 37.67 37.65 16.97 37.91 39.57 19.34 37.79 38.61 18.15 2 0 1000.00 -999 ? >LEU~A 14 37.49 30.93 16.33 37.28 29.81 18.17 37.38 30.37 17.25 3 0 1000.00 -999 ? >GLN~A 15 40.22 29.15 10.57 39.05 28.14 9.10 39.64 28.65 9.83 2 0 1000.00 -999 ? >GLY~A 16 42.69 32.90 12.77 42.52 32.54 13.48 42.61 32.72 13.13 1 0 1000.00 -999 ? >GLN.A 17 42.16 33.93 17.61 40.68 34.10 19.12 41.42 34.01 18.36 2 0 1000.00 -999 ? >LYS.A 18 46.22 29.81 17.80 50.21 30.11 22.17 48.21 29.96 19.98 2 0 1000.00 -999 ? >ALA~A 19 43.28 28.27 19.64 42.37 29.03 20.62 42.83 28.65 20.13 2 0 1000.00 -999 ? >TRP~A 20 42.06 26.28 12.74 38.12 26.23 12.96 40.09 26.26 12.85 3 0 1000.00 -999 ? >THR~A 21 43.36 23.68 16.37 45.32 22.80 16.14 44.34 23.24 16.25 2 0 1000.00 -999 ? >ALA~A 22 41.69 22.98 19.70 42.09 23.62 21.03 41.89 23.30 20.37 2 0 1000.00 -999 ? >ALA~A 23 38.45 24.69 18.63 38.33 26.14 18.16 38.39 25.41 18.40 2 0 1000.00 -999 ? >ARG~A 24 39.86 21.69 11.99 38.69 19.28 10.47 39.27 20.49 11.23 2 0 1000.00 -999 ? >ALA~A 25 38.94 19.52 17.33 40.15 19.28 18.23 39.55 19.40 17.78 2 0 1000.00 -999 ? >ALA~A 26 36.05 20.25 19.69 36.00 21.38 20.71 36.03 20.81 20.20 2 0 1000.00 -999 ? >PHE~A 27 33.75 23.89 16.67 33.50 26.43 17.86 33.62 25.16 17.27 3 0 1000.00 -999 ? >ARG~A 28 35.09 17.02 12.00 34.10 14.12 11.71 34.59 15.57 11.85 2 0 1000.00 -999 ? >ARG~A 29 34.56 13.31 19.08 33.74 10.39 19.53 34.15 11.85 19.30 2 0 1000.00 -999 ? >SER~A 30 30.81 17.47 18.53 30.39 19.63 17.48 30.60 18.55 18.01 2 0 1000.00 -999 ? >LEU~A 31 29.91 15.94 13.98 29.50 17.36 12.40 29.71 16.65 13.19 3 0 1000.00 -999 ? >ALA~A 32 29.08 12.69 17.20 30.30 11.96 17.78 29.69 12.32 17.49 2 0 1000.00 -999 ? >PHE~A 33 28.50 13.88 21.46 30.71 12.35 22.24 29.61 13.11 21.85 3 0 1000.00 -999 ? >PRO.A 34 22.55 14.51 21.02 23.97 15.76 19.85 23.26 15.14 20.44 3 0 1000.00 -999 ? >PRO.A 35 23.05 19.62 16.98 23.90 19.28 19.01 23.48 19.45 17.99 3 0 1000.00 -999 ? >GLY.A 36 24.88 21.80 22.28 25.00 21.00 22.20 24.94 21.40 22.24 1 0 1000.00 -999 ? >ALA.A 37 25.48 18.55 24.15 24.50 17.42 23.90 24.99 17.98 24.02 2 0 1000.00 -999 ? >TYR~A 38 31.28 17.63 22.41 33.88 16.60 22.52 32.58 17.11 22.47 3 0 1000.00 -999 ? >PRO~A 39 30.26 18.25 28.07 30.70 19.58 26.35 30.48 18.92 27.21 3 0 1000.00 -999 ? >ARG~A 40 36.54 19.58 26.88 37.68 19.27 29.73 37.11 19.42 28.31 2 0 1000.00 -999 ? >ALA~A 41 32.77 22.87 22.37 31.77 22.34 21.33 32.27 22.61 21.85 2 0 1000.00 -999 ? >MET?A 42 31.03 25.15 24.87 28.35 23.07 27.52 29.69 24.11 26.20 2 0 1000.00 -999 ? >PRO~A 43 34.85 25.57 26.97 33.58 26.80 25.62 34.22 26.19 26.30 3 0 1000.00 -999 ? >TYR~A 44 36.10 26.70 21.45 38.52 25.61 22.32 37.31 26.15 21.89 3 0 1000.00 -999 ? >VAL~A 45 30.54 29.17 21.55 29.26 27.89 20.33 29.90 28.53 20.94 3 0 1000.00 -999 ? >GLU~A 46 28.49 28.45 26.33 26.42 28.66 25.90 27.45 28.56 26.11 2 0 1000.00 -999 ? >PRO~A 47 33.11 32.30 25.33 31.03 32.94 24.85 32.07 32.62 25.09 3 0 1000.00 -999 ? >PHE~A 48 28.83 34.38 19.18 27.32 35.58 17.14 28.07 34.98 18.16 3 0 1000.00 -999 ? >LEU~A 49 25.53 32.04 23.05 24.98 30.54 21.58 25.25 31.29 22.32 3 0 1000.00 -999 ? >ALA~A 50 26.42 35.53 25.86 27.66 35.49 26.75 27.04 35.51 26.31 2 0 1000.00 -999 ? >LYS.A 51 26.29 38.69 23.73 31.48 40.01 22.91 28.88 39.35 23.32 2 0 1000.00 -999 ? >GLY.A 52 22.63 38.05 22.94 22.85 37.57 23.57 22.74 37.81 23.25 1 0 1000.00 -999 ? >ASP.A 53 18.26 37.50 24.61 18.98 39.11 25.79 18.62 38.30 25.20 2 0 1000.00 -999 ? >TRP.A 54 21.97 33.81 21.97 21.04 34.69 18.25 21.50 34.25 20.11 3 0 1000.00 -999 ? >ARG~A 55 12.78 30.94 21.58 11.96 30.22 18.72 12.37 30.58 20.15 2 0 1000.00 -999 ? >GLN~A 56 18.01 24.29 24.45 20.08 24.55 24.94 19.05 24.42 24.69 2 0 1000.00 -999 ? >GLU~A 57 14.89 27.09 19.05 13.13 27.04 17.87 14.01 27.06 18.46 2 0 1000.00 -999 ? >GLU~A 58 16.83 30.51 18.59 16.24 32.50 18.98 16.53 31.51 18.79 2 0 1000.00 -999 ? >ARG~A 59 22.04 28.72 24.64 19.42 29.00 26.21 20.73 28.86 25.43 2 0 1000.00 -999 ? >GLU~A 60 20.30 23.24 20.99 18.70 21.90 21.29 19.50 22.57 21.14 2 0 1000.00 -999 ? >ALA~A 61 21.60 26.00 15.84 20.63 27.07 15.36 21.12 26.53 15.60 2 0 1000.00 -999 ? >HIS~A 62 24.43 30.23 17.37 23.33 32.00 17.10 23.88 31.12 17.24 3 0 1000.00 -999 ? >TYR~A 63 26.59 24.48 20.38 27.45 25.62 22.78 27.02 25.05 21.58 3 0 1000.00 -999 ? >LEU~A 64 24.10 22.35 14.38 23.62 20.67 13.09 23.86 21.51 13.73 3 0 1000.00 -999 ? >VAL~A 65 26.76 25.38 12.37 25.93 27.17 11.43 26.34 26.27 11.90 3 0 1000.00 -999 ? >ALA~A 66 30.10 25.63 14.18 30.32 25.93 15.67 30.21 25.78 14.93 2 0 1000.00 -999 ? >ALA~A 67 30.42 21.84 13.86 29.46 20.82 14.48 29.94 21.33 14.17 2 0 1000.00 -999 ? >LEU~A 68 28.20 22.17 9.56 26.58 20.73 9.59 27.39 21.45 9.58 3 0 1000.00 -999 ? >TYR~A 69 32.96 27.13 10.17 34.92 29.10 9.79 33.94 28.11 9.98 3 0 1000.00 -999 ? >ALA~A 70 34.74 22.77 11.17 34.78 22.29 12.62 34.76 22.53 11.90 2 0 1000.00 -999 ? >LEU~A 71 32.44 19.12 8.92 31.93 17.20 8.05 32.18 18.16 8.48 3 0 1000.00 -999 ? >LYS~A 72 34.42 21.87 5.98 31.88 19.75 1.55 33.15 20.81 3.76 2 0 1000.00 -999 ? >ASP.A 73 38.69 22.79 6.70 40.59 23.20 7.52 39.64 23.00 7.11 2 0 1000.00 -999 ? >GLY.A 74 35.96 26.80 7.54 36.04 26.36 6.90 36.00 26.58 7.22 1 0 1000.00 -999 ? >ASP.A 75 35.77 25.76 2.80 35.82 26.38 0.77 35.79 26.07 1.79 2 0 1000.00 -999 ? >HIS.A 76 31.56 31.63 4.47 30.15 33.10 3.96 30.85 32.36 4.22 3 0 1000.00 -999 ? >GLN.A 77 32.85 28.40 -0.94 34.53 29.44 -1.75 33.69 28.92 -1.34 2 0 1000.00 -999 ? >VAL.A 78 29.26 33.35 0.20 29.52 35.47 -0.24 29.39 34.41 -0.02 3 0 1000.00 -999 ? >GLY.A 79 26.35 32.79 -2.16 26.63 32.16 -1.76 26.49 32.48 -1.96 1 0 1000.00 -999 ? >ARG.A 80 29.33 26.42 -3.88 29.51 23.36 -3.69 29.42 24.89 -3.79 2 0 1000.00 -999 ? >THR~A 81 23.97 27.87 -0.31 22.17 28.82 -1.02 23.07 28.34 -0.67 2 0 1000.00 -999 ? >LEU~A 82 23.15 23.79 2.19 23.53 21.77 2.88 23.34 22.78 2.54 3 0 1000.00 -999 ? >ALA~A 83 20.60 23.93 -1.50 19.35 24.81 -1.49 19.98 24.37 -1.49 2 0 1000.00 -999 ? >ARG~A 84 22.61 28.96 -4.81 21.60 31.86 -4.66 22.11 30.41 -4.74 2 0 1000.00 -999 ? >ALA~A 85 25.54 22.82 -3.47 26.31 22.90 -2.16 25.92 22.86 -2.82 2 0 1000.00 -999 ? >LEU~A 86 21.93 19.76 -2.31 21.96 18.86 -0.33 21.94 19.31 -1.32 3 0 1000.00 -999 ? >TRP~A 87 19.65 21.29 -9.22 22.40 22.37 -11.81 21.03 21.83 -10.51 3 0 1000.00 -999 ? >GLU~A 88 26.13 22.90 -8.04 27.66 24.26 -7.53 26.90 23.58 -7.78 2 0 1000.00 -999 ? >LYS~A 89 25.95 17.20 -6.32 29.43 13.51 -4.19 27.69 15.36 -5.25 2 0 1000.00 -999 ? >ALA~A 90 22.68 15.78 -7.68 21.30 16.38 -7.40 21.99 16.08 -7.54 2 0 1000.00 -999 ? >GLN~A 91 23.82 18.74 -11.64 21.73 18.67 -12.07 22.77 18.71 -11.85 2 0 1000.00 -999 ? >GLY~A 92 26.11 13.30 -10.77 25.40 13.33 -10.34 25.75 13.32 -10.55 1 0 1000.00 -999 ? >SER~A 93 23.69 11.40 -8.53 25.73 10.84 -7.33 24.71 11.12 -7.93 2 0 1000.00 -999 ? >ALA~A 94 19.91 11.48 -8.99 19.15 10.63 -10.00 19.53 11.06 -9.49 2 0 1000.00 -999 ? >SER~A 95 19.40 9.96 -5.53 21.52 8.90 -4.99 20.46 9.43 -5.26 2 0 1000.00 -999 ? >VAL~A 96 20.78 13.16 -3.99 22.68 14.23 -4.16 21.73 13.69 -4.07 3 0 1000.00 -999 ? >GLU~A 97 15.62 15.90 -6.13 14.63 16.05 -7.97 15.12 15.97 -7.05 2 0 1000.00 -999 ? >LYS~A 98 15.58 12.48 -2.49 12.57 8.99 -5.20 14.07 10.74 -3.85 2 0 1000.00 -999 ? >ARG~A 99 21.41 11.67 0.89 22.21 9.03 -0.44 21.81 10.35 0.23 2 0 1000.00 -999 ? >PHE~A 100 17.09 19.16 -1.81 16.09 21.78 -1.86 16.59 20.47 -1.83 3 0 1000.00 -999 ? >LEU~A 101 12.71 15.85 -1.15 11.99 16.71 -3.01 12.35 16.28 -2.08 3 0 1000.00 -999 ? >ALA~A 102 13.91 14.66 3.04 14.65 13.33 3.21 14.28 14.00 3.13 2 0 1000.00 -999 ? >LEU~A 103 17.29 18.06 3.72 18.79 19.19 4.77 18.04 18.62 4.25 3 0 1000.00 -999 ? >LEU~A 104 12.77 20.38 2.24 13.70 21.71 0.83 13.23 21.05 1.53 3 0 1000.00 -999 ? >GLU~A 105 9.78 16.69 3.23 9.88 15.00 1.96 9.83 15.85 2.59 2 0 1000.00 -999 ? >ALA.A 106 12.94 17.14 8.48 14.47 17.24 8.55 13.70 17.19 8.52 2 0 1000.00 -999 ? >ASP.A 107 10.16 17.28 12.42 10.58 15.33 13.14 10.37 16.30 12.78 2 0 1000.00 -999 ? >ARG.A 108 11.28 21.22 17.68 9.11 23.14 16.67 10.20 22.18 17.18 2 0 1000.00 -999 ? >ASP.A 109 13.29 14.14 16.20 12.05 14.72 17.81 12.67 14.43 17.00 2 0 1000.00 -999 ? >GLN~A 110 13.63 13.48 11.55 12.11 13.34 10.06 12.87 13.41 10.80 2 0 1000.00 -999 ? >ILE~A 111 16.63 19.58 11.60 17.02 20.16 11.21 16.83 19.87 11.40 3 0 1000.00 -999 ? >ALA~A 112 20.57 17.89 12.98 20.83 17.70 14.48 20.70 17.80 13.73 2 0 1000.00 -999 ? >PHE~A 113 20.94 11.97 11.04 21.81 9.75 9.58 21.37 10.86 10.31 3 0 1000.00 -999 ? >ARG~A 114 16.38 14.27 7.28 13.83 12.58 7.07 15.11 13.42 7.17 2 0 1000.00 -999 ? >LEU~A 115 21.69 19.80 8.82 21.65 21.86 8.15 21.67 20.83 8.48 3 0 1000.00 -999 ? >ARG~A 116 26.81 14.04 10.29 25.79 11.64 11.90 26.30 12.84 11.10 2 0 1000.00 -999 ? >GLN~A 117 23.47 12.34 5.07 21.81 11.02 5.08 22.64 11.68 5.08 2 0 1000.00 -999 ? >ALA~A 118 23.82 16.90 3.57 22.64 17.84 3.61 23.23 17.37 3.59 2 0 1000.00 -999 ? >VAL~A 119 26.89 19.03 4.29 27.34 20.66 5.68 27.12 19.85 4.99 3 0 1000.00 -999 ? >ALA~A 120 29.07 15.91 4.32 28.97 14.77 5.33 29.02 15.34 4.82 2 0 1000.00 -999 ? >LEU~A 121 26.05 14.64 0.81 25.13 13.23 -0.53 25.59 13.94 0.14 3 0 1000.00 -999 ? >VAL~A 122 28.26 18.08 -1.00 27.12 19.74 -0.15 27.69 18.91 -0.57 3 0 1000.00 -999 ? >GLU.A 123 31.34 17.29 -4.49 32.11 15.54 -3.58 31.73 16.42 -4.03 2 0 1000.00 -999 ? >GLY.A 124 33.35 22.22 -1.59 32.84 21.90 -1.12 33.09 22.06 -1.35 1 0 1000.00 -999 ? >GLY.A 125 32.38 25.17 0.56 31.95 24.98 -0.07 32.16 25.07 0.24 1 0 1000.00 -999 ? >ILE.A 126 27.95 25.62 1.85 27.60 24.38 2.47 27.78 25.00 2.16 3 0 1000.00 -999 ? >ASP~A 127 26.45 30.69 2.06 26.32 32.68 2.80 26.38 31.69 2.43 2 0 1000.00 -999 ? >PHE~A 128 29.42 27.58 6.99 30.35 25.02 6.31 29.89 26.30 6.65 3 0 1000.00 -999 ? >ALA~A 129 26.14 32.70 7.31 26.60 34.02 6.70 26.37 33.36 7.01 2 0 1000.00 -999 ? >ARG~A 130 20.36 32.49 3.96 19.77 34.70 1.89 20.07 33.60 2.93 2 0 1000.00 -999 ? >LEU~A 131 24.20 27.43 6.83 23.91 25.28 7.01 24.05 26.36 6.92 3 0 1000.00 -999 ? >LEU~A 132 23.75 30.46 11.18 23.65 30.58 13.34 23.70 30.52 12.26 3 0 1000.00 -999 ? >ASP~A 133 20.25 33.51 8.44 21.54 35.06 9.09 20.90 34.29 8.77 2 0 1000.00 -999 ? >ASP~A 134 18.46 28.90 6.54 18.52 30.16 4.85 18.49 29.53 5.69 2 0 1000.00 -999 ? >LEU~A 135 19.75 26.47 11.10 19.93 24.49 11.96 19.84 25.48 11.53 3 0 1000.00 -999 ? >LEU~A 136 18.03 31.09 13.32 19.63 31.60 14.69 18.83 31.34 14.01 3 0 1000.00 -999 ? >ARG~A 137 14.68 33.58 9.50 15.76 33.97 6.66 15.22 33.77 8.08 2 0 1000.00 -999 ? >TRP.A 138 13.81 23.02 10.18 15.42 23.04 6.59 14.62 23.03 8.38 3 0 1000.00 -999 ? >PHE.A 139 12.00 24.49 14.16 14.09 22.64 14.22 13.04 23.56 14.19 3 0 1000.00 -999 ? >SER.A 140 8.50 28.75 11.32 7.78 30.53 9.85 8.14 29.64 10.58 2 0 1000.00 -999 ? >PRO.A 141 4.41 28.62 12.83 5.51 27.88 11.04 4.96 28.25 11.94 3 0 1000.00 -999 ? >GLU.A 142 4.75 31.51 7.68 5.76 33.35 7.45 5.26 32.43 7.57 2 0 1000.00 -999 ? >ARG~A 143 6.62 23.29 6.66 8.02 22.10 4.21 7.32 22.70 5.44 2 0 1000.00 -999 ? >HIS~A 144 10.08 31.78 5.86 11.41 32.50 7.31 10.74 32.14 6.59 3 0 1000.00 -999 ? >VAL~A 145 13.03 28.83 4.58 14.60 28.88 6.09 13.82 28.85 5.33 3 0 1000.00 -999 ? >GLN~A 146 11.80 23.76 5.13 11.41 24.90 6.90 11.61 24.33 6.02 2 0 1000.00 -999 ? >ALA~A 147 10.29 26.89 0.29 9.04 27.76 0.39 9.67 27.32 0.34 2 0 1000.00 -999 ? >ARG~A 148 15.40 32.25 0.49 17.42 31.08 2.48 16.41 31.66 1.49 2 0 1000.00 -999 ? >TRP~A 149 16.89 27.06 2.20 18.96 24.31 4.10 17.93 25.68 3.15 3 0 1000.00 -999 ? >ALA~A 150 13.43 24.55 -2.97 11.95 24.21 -2.79 12.69 24.38 -2.88 2 0 1000.00 -999 ? >ARG~A 151 12.91 31.60 -5.03 14.13 33.63 -3.07 13.52 32.62 -4.05 2 0 1000.00 -999 ? >GLU~A 152 17.79 29.16 -2.74 18.95 29.36 -0.99 18.37 29.26 -1.86 2 0 1000.00 -999 ? >TYR~A 153 17.50 21.58 -5.35 18.20 18.99 -6.16 17.85 20.29 -5.75 3 0 1000.00 -999 ? >TYR~A 154 13.46 22.47 -7.97 13.08 19.98 -6.74 13.27 21.22 -7.36 3 0 1000.00 -999 ? >GLY~A 155 16.44 27.46 -9.73 16.96 26.80 -9.63 16.70 27.13 -9.68 1 0 1000.00 -999 ? >ALA~A 156 20.05 26.32 -10.11 20.86 25.59 -9.04 20.45 25.95 -9.58 2 0 1000.00 -999 ? >MET?B 1 32.71 15.49 0.07 32.81 16.32 4.30 32.76 15.91 2.18 2 0 1000.00 -999 ? >SER~B 2 35.44 14.30 -2.28 37.22 15.95 -2.42 36.33 15.13 -2.35 2 0 1000.00 -999 ? >PRO~B 3 37.45 10.55 -3.21 37.55 12.10 -1.61 37.50 11.32 -2.41 3 0 1000.00 -999 ? >GLY~B 4 40.43 14.60 -0.88 39.68 14.50 -0.52 40.06 14.55 -0.70 1 0 1000.00 -999 ? >GLU~B 5 36.57 18.08 0.11 34.59 18.71 -0.13 35.58 18.40 -0.01 2 0 1000.00 -999 ? >ARG~B 6 34.81 10.95 2.01 34.39 9.29 4.56 34.60 10.12 3.28 2 0 1000.00 -999 ? >PHE~B 7 43.42 11.56 3.37 45.81 10.43 4.33 44.61 10.99 3.85 3 0 1000.00 -999 ? >LEU~B 8 41.60 17.52 3.82 42.33 19.16 5.05 41.96 18.34 4.43 3 0 1000.00 -999 ? >ASP~B 9 37.89 15.74 7.29 36.85 15.66 9.13 37.37 15.70 8.21 2 0 1000.00 -999 ? >TRP~B 10 43.40 10.32 8.57 41.13 8.05 10.85 42.27 9.19 9.71 3 0 1000.00 -999 ? >LEU~B 11 45.27 15.14 7.49 46.56 13.93 6.25 45.91 14.54 6.87 3 0 1000.00 -999 ? >LYS~B 12 43.11 17.71 10.49 45.12 22.45 8.95 44.12 20.08 9.72 2 0 1000.00 -999 ? >ARG~B 13 38.20 13.80 12.04 37.03 11.07 12.82 37.62 12.43 12.43 2 0 1000.00 -999 ? >LEU~B 14 45.68 13.05 12.48 47.50 11.94 12.87 46.59 12.49 12.68 3 0 1000.00 -999 ? >GLN~B 15 47.53 19.45 13.16 48.26 20.56 11.50 47.89 20.01 12.33 2 0 1000.00 -999 ? >GLY~B 16 44.31 18.13 16.69 44.68 17.39 16.69 44.50 17.76 16.69 1 0 1000.00 -999 ? >GLN.B 17 43.64 13.63 17.54 43.06 11.69 16.87 43.35 12.66 17.20 2 0 1000.00 -999 ? >LYS.B 18 48.26 14.50 21.10 46.79 14.33 27.29 47.52 14.42 24.20 2 0 1000.00 -999 ? >ALA~B 19 49.51 11.92 18.60 48.69 10.72 18.14 49.10 11.32 18.37 2 0 1000.00 -999 ? >TRP~B 20 50.79 18.06 14.91 50.46 16.52 11.31 50.63 17.29 13.11 3 0 1000.00 -999 ? >THR~B 21 53.83 15.16 17.05 54.87 16.12 18.68 54.35 15.64 17.86 2 0 1000.00 -999 ? >ALA~B 22 54.66 11.48 16.48 54.24 10.34 17.39 54.45 10.91 16.93 2 0 1000.00 -999 ? >ALA~B 23 52.48 11.23 13.36 50.97 11.48 13.31 51.73 11.36 13.34 2 0 1000.00 -999 ? >ARG~B 24 55.04 18.07 11.92 56.54 20.61 11.06 55.79 19.34 11.49 2 0 1000.00 -999 ? >ALA~B 25 57.50 12.82 12.47 58.04 12.44 13.84 57.77 12.63 13.15 2 0 1000.00 -999 ? >ALA~B 26 56.59 9.51 10.84 55.55 8.52 11.36 56.07 9.01 11.10 2 0 1000.00 -999 ? >PHE~B 27 52.40 11.47 8.29 49.94 10.30 8.95 51.17 10.89 8.62 3 0 1000.00 -999 ? >ARG~B 28 57.95 16.59 9.38 59.96 18.86 9.77 58.95 17.72 9.57 2 0 1000.00 -999 ? >ARG~B 29 61.49 9.79 11.06 62.01 12.42 12.56 61.75 11.11 11.81 2 0 1000.00 -999 ? >SER~B 30 58.19 8.47 5.04 55.93 9.36 4.72 57.06 8.91 4.88 2 0 1000.00 -999 ? >LEU~B 31 59.29 12.41 2.40 57.94 14.06 2.10 58.62 13.24 2.25 3 0 1000.00 -999 ? >ALA.B 32 62.37 9.10 1.84 63.48 9.20 2.88 62.92 9.15 2.36 2 0 1000.00 -999 ? >PHE.B 33 61.55 4.92 3.42 63.62 5.04 5.30 62.58 4.98 4.36 3 0 1000.00 -999 ? >PRO.B 34 59.77 2.86 -2.00 58.75 4.54 -0.94 59.26 3.70 -1.47 3 0 1000.00 -999 ? >PRO.B 35 54.85 7.04 -2.32 55.28 5.52 -0.76 55.07 6.28 -1.54 3 0 1000.00 -999 ? >GLY.B 36 52.88 3.04 1.71 53.68 3.09 1.68 53.28 3.07 1.69 1 0 1000.00 -999 ? >ALA.B 37 56.13 1.24 2.54 57.09 1.03 1.38 56.61 1.14 1.96 2 0 1000.00 -999 ? >TYR~B 38 58.06 5.08 6.86 59.74 6.03 8.89 58.90 5.55 7.88 3 0 1000.00 -999 ? >PRO~B 39 57.03 -0.59 8.23 55.88 1.31 8.23 56.46 0.36 8.23 3 0 1000.00 -999 ? >ARG~B 40 58.76 4.55 13.39 59.29 6.25 15.90 59.03 5.40 14.65 2 0 1000.00 -999 ? >ALA~B 41 53.14 5.97 9.20 53.51 6.55 7.85 53.33 6.26 8.52 2 0 1000.00 -999 ? >MET?B 42 50.58 3.17 8.85 52.09 -0.15 6.61 51.33 1.51 7.73 2 0 1000.00 -999 ? >PRO~B 43 50.92 2.51 13.21 49.40 3.25 11.75 50.16 2.88 12.48 3 0 1000.00 -999 ? >TYR~B 44 49.61 7.97 12.60 51.27 7.94 14.85 50.44 7.95 13.73 3 0 1000.00 -999 ? >VAL~B 45 46.53 6.10 7.83 47.58 6.96 6.13 47.05 6.53 6.98 3 0 1000.00 -999 ? >GLU~B 46 47.28 0.94 7.22 46.90 0.62 5.15 47.09 0.78 6.19 2 0 1000.00 -999 ? >PRO~B 47 43.78 3.44 11.63 42.95 3.11 9.58 43.36 3.28 10.61 3 0 1000.00 -999 ? >PHE~B 48 41.02 7.78 5.89 39.65 9.32 3.99 40.34 8.55 4.94 3 0 1000.00 -999 ? >LEU~B 49 43.22 3.01 3.79 44.56 4.25 2.63 43.89 3.63 3.21 3 0 1000.00 -999 ? >ALA~B 50 40.05 0.45 5.80 40.33 -0.08 7.21 40.19 0.18 6.50 2 0 1000.00 -999 ? >LYS.B 51 36.78 2.33 5.40 36.65 7.45 8.43 36.71 4.89 6.92 2 0 1000.00 -999 ? >GLY.B 52 37.16 2.43 1.63 37.43 1.77 1.90 37.30 2.10 1.77 1 0 1000.00 -999 ? >ASP.B 53 36.41 0.28 -2.35 36.55 -1.13 -3.90 36.48 -0.43 -3.13 2 0 1000.00 -999 ? >TRP.B 54 40.88 3.29 0.25 39.72 6.39 -1.87 40.30 4.84 -0.81 3 0 1000.00 -999 ? >ARG~B 55 42.61 -0.01 -8.96 43.96 2.68 -9.55 43.29 1.33 -9.26 2 0 1000.00 -999 ? >GLN~B 56 49.90 -0.68 -4.22 51.39 -1.99 -5.00 50.65 -1.34 -4.61 2 0 1000.00 -999 ? >GLU~B 57 48.79 2.58 -8.73 48.01 2.40 -10.67 48.40 2.49 -9.70 2 0 1000.00 -999 ? >GLU~B 58 43.36 4.64 -6.15 41.37 4.00 -6.38 42.37 4.32 -6.27 2 0 1000.00 -999 ? >ARG~B 59 47.59 0.83 0.96 50.33 0.37 2.27 48.96 0.60 1.61 2 0 1000.00 -999 ? >GLU~B 60 51.13 3.31 -3.30 52.21 2.65 -4.98 51.67 2.98 -4.14 2 0 1000.00 -999 ? >ALA~B 61 48.41 8.60 -3.15 47.24 8.78 -4.09 47.82 8.69 -3.62 2 0 1000.00 -999 ? >HIS~B 62 44.62 8.01 0.61 42.69 7.99 -0.22 43.66 8.00 0.19 3 0 1000.00 -999 ? >TYR~B 63 50.66 5.95 2.92 49.69 4.13 4.81 50.17 5.04 3.86 3 0 1000.00 -999 ? >LEU~B 64 51.97 10.81 -1.90 53.37 10.04 -3.34 52.67 10.42 -2.62 3 0 1000.00 -999 ? >VAL~B 65 49.57 13.49 0.59 47.62 14.12 -0.14 48.60 13.81 0.23 3 0 1000.00 -999 ? >ALA~B 66 49.92 12.69 4.30 49.71 11.32 4.96 49.81 12.00 4.63 2 0 1000.00 -999 ? >ALA~B 67 53.69 13.08 4.03 54.61 12.22 3.16 54.15 12.65 3.60 2 0 1000.00 -999 ? >LEU~B 68 53.07 16.56 0.69 54.23 15.94 -1.04 53.65 16.25 -0.17 3 0 1000.00 -999 ? >TYR~B 69 48.67 17.47 5.87 46.98 18.48 7.86 47.82 17.98 6.87 3 0 1000.00 -999 ? >ALA~B 70 53.09 16.83 7.48 53.56 15.42 7.90 53.32 16.12 7.69 2 0 1000.00 -999 ? >LEU~B 71 56.56 18.29 4.40 58.61 18.58 3.81 57.58 18.43 4.10 3 0 1000.00 -999 ? >LYS~B 72 54.04 21.78 5.72 54.68 24.96 1.90 54.36 23.37 3.81 2 0 1000.00 -999 ? >ASP.B 73 53.29 22.17 10.17 52.69 21.87 12.20 52.99 22.02 11.18 2 0 1000.00 -999 ? >GLY.B 74 49.15 20.99 7.80 49.63 21.58 7.66 49.39 21.28 7.73 1 0 1000.00 -999 ? >ASP.B 75 50.52 25.16 5.76 50.12 27.16 5.22 50.32 26.16 5.49 2 0 1000.00 -999 ? >HIS.B 76 44.05 22.40 3.41 42.33 22.22 2.24 43.19 22.31 2.83 3 0 1000.00 -999 ? >GLN.B 77 45.01 28.88 1.12 46.39 30.43 0.63 45.70 29.66 0.88 2 0 1000.00 -999 ? >VAL.B 78 41.54 25.78 -0.14 39.49 25.19 0.33 40.51 25.49 0.09 3 0 1000.00 -999 ? >GLY.B 79 41.82 27.03 -3.71 42.46 26.73 -3.37 42.14 26.88 -3.54 1 0 1000.00 -999 ? >ARG.B 80 48.42 29.65 -2.28 51.47 29.33 -2.29 49.95 29.49 -2.28 2 0 1000.00 -999 ? >THR~B 81 46.59 24.35 -5.82 45.43 24.36 -7.63 46.01 24.35 -6.72 2 0 1000.00 -999 ? >LEU~B 82 50.51 21.58 -6.12 52.53 20.92 -5.75 51.52 21.25 -5.93 3 0 1000.00 -999 ? >ALA~B 83 50.19 24.16 -9.76 49.21 23.73 -10.85 49.70 23.94 -10.30 2 0 1000.00 -999 ? >ARG~B 84 45.33 28.11 -8.63 42.34 27.62 -9.12 43.84 27.87 -8.88 2 0 1000.00 -999 ? >ALA~B 85 51.72 27.78 -6.00 51.74 26.83 -4.80 51.73 27.31 -5.40 2 0 1000.00 -999 ? >LEU~B 86 54.45 25.38 -9.22 55.34 23.52 -8.55 54.89 24.45 -8.89 3 0 1000.00 -999 ? >TRP~B 87 52.27 30.97 -13.70 51.35 34.36 -11.93 51.81 32.66 -12.82 3 0 1000.00 -999 ? >GLU~B 88 51.80 32.19 -6.81 50.92 32.17 -4.90 51.36 32.18 -5.85 2 0 1000.00 -999 ? >LYS~B 89 57.47 30.75 -7.43 59.02 31.79 -2.61 58.24 31.27 -5.02 2 0 1000.00 -999 ? >ALA~B 90 58.19 30.59 -11.17 57.41 29.74 -12.18 57.80 30.16 -11.68 2 0 1000.00 -999 ? >GLN~B 91 55.02 34.59 -11.36 55.00 34.18 -13.45 55.01 34.39 -12.41 2 0 1000.00 -999 ? >GLY.B 92 60.83 34.90 -9.69 60.78 34.19 -10.11 60.81 34.55 -9.90 1 0 1000.00 -999 ? >SER.B 93 62.78 31.76 -10.60 63.53 31.69 -8.30 63.16 31.73 -9.45 2 0 1000.00 -999 ? >ALA~B 94 62.60 30.34 -14.13 63.43 30.83 -15.31 63.01 30.58 -14.72 2 0 1000.00 -999 ? >SER~B 95 63.97 26.98 -12.94 64.75 27.17 -10.65 64.36 27.07 -11.80 2 0 1000.00 -999 ? >VAL~B 96 60.59 26.28 -11.33 59.53 27.15 -9.63 60.06 26.71 -10.48 3 0 1000.00 -999 ? >GLU~B 97 58.07 26.52 -17.06 58.13 27.91 -18.64 58.10 27.21 -17.85 2 0 1000.00 -999 ? >LYS~B 98 61.12 22.96 -15.45 64.71 19.52 -17.08 62.91 21.24 -16.27 2 0 1000.00 -999 ? >ARG~B 99 62.17 20.83 -9.55 63.03 18.99 -11.84 62.60 19.91 -10.70 2 0 1000.00 -999 ? >PHE~B 100 54.28 23.17 -13.66 51.63 22.91 -14.49 52.96 23.04 -14.07 3 0 1000.00 -999 ? >LEU~B 101 57.46 21.16 -17.70 56.75 22.86 -18.82 57.10 22.01 -18.26 3 0 1000.00 -999 ? >ALA~B 102 58.67 17.56 -15.29 59.95 17.62 -14.46 59.31 17.59 -14.87 2 0 1000.00 -999 ? >LEU~B 103 55.39 17.97 -11.76 54.40 17.51 -9.90 54.89 17.74 -10.83 3 0 1000.00 -999 ? >LEU~B 104 53.02 18.27 -16.59 51.54 19.81 -16.27 52.28 19.04 -16.43 3 0 1000.00 -999 ? >GLU~B 105 56.62 15.96 -18.96 58.52 16.18 -19.87 57.57 16.07 -19.42 2 0 1000.00 -999 ? >ALA~B 106 55.58 12.18 -14.44 55.38 12.65 -13.00 55.48 12.41 -13.72 2 0 1000.00 -999 ? >ASP.B 107 55.59 7.56 -15.82 57.58 7.19 -15.22 56.58 7.37 -15.52 2 0 1000.00 -999 ? >ARG.B 108 51.99 3.14 -13.64 48.95 3.46 -13.79 50.47 3.30 -13.71 2 0 1000.00 -999 ? >ASP.B 109 58.94 4.88 -12.08 58.42 2.88 -12.51 58.68 3.88 -12.29 2 0 1000.00 -999 ? >GLN~B 110 59.68 9.10 -13.35 59.67 9.76 -15.37 59.67 9.43 -14.36 2 0 1000.00 -999 ? >ILE~B 111 53.94 10.51 -9.78 53.43 11.06 -9.48 53.68 10.79 -9.63 3 0 1000.00 -999 ? >ALA~B 112 56.36 10.61 -5.96 56.61 9.30 -5.21 56.49 9.95 -5.59 2 0 1000.00 -999 ? >PHE~B 113 62.31 12.06 -7.07 64.78 13.34 -6.81 63.55 12.70 -6.94 3 0 1000.00 -999 ? >ARG~B 114 59.11 14.10 -12.41 60.30 13.14 -15.07 59.71 13.62 -13.74 2 0 1000.00 -999 ? >LEU~B 115 54.88 15.04 -5.67 52.87 14.88 -6.39 53.87 14.96 -6.03 3 0 1000.00 -999 ? >ARG~B 116 61.11 13.49 -1.77 63.40 12.20 -0.20 62.26 12.85 -0.99 2 0 1000.00 -999 ? >GLN~B 117 62.36 16.69 -7.20 62.87 16.32 -9.23 62.62 16.50 -8.22 2 0 1000.00 -999 ? >ALA~B 118 58.02 20.51 -6.47 56.78 20.12 -7.29 57.40 20.31 -6.88 2 0 1000.00 -999 ? >VAL~B 119 56.69 20.92 -2.93 55.28 19.83 -1.67 55.99 20.38 -2.30 3 0 1000.00 -999 ? >ALA~B 120 60.21 21.77 -1.75 61.48 20.97 -2.05 60.84 21.37 -1.90 2 0 1000.00 -999 ? >LEU~B 121 60.16 24.82 -5.47 61.92 24.68 -6.71 61.04 24.75 -6.09 3 0 1000.00 -999 ? >VAL~B 122 56.70 26.26 -2.93 55.22 24.75 -3.46 55.96 25.50 -3.19 3 0 1000.00 -999 ? >GLU.B 123 58.20 29.58 0.67 59.25 31.38 1.01 58.73 30.48 0.84 2 0 1000.00 -999 ? >GLY.B 124 52.66 29.02 1.77 52.94 28.25 1.60 52.80 28.63 1.69 1 0 1000.00 -999 ? >GLY.B 125 49.68 26.70 2.01 49.85 27.08 1.33 49.77 26.89 1.67 1 0 1000.00 -999 ? >ILE.B 126 49.35 23.67 -1.55 50.66 23.03 -1.70 50.00 23.35 -1.63 3 0 1000.00 -999 ? >ASP~B 127 44.08 23.01 -2.44 42.13 22.31 -2.05 43.10 22.66 -2.25 2 0 1000.00 -999 ? >PHE~B 128 47.69 19.30 1.63 50.33 20.13 2.00 49.01 19.71 1.81 3 0 1000.00 -999 ? >ALA~B 129 42.20 18.07 -0.67 40.93 18.80 -0.24 41.57 18.44 -0.45 2 0 1000.00 -999 ? >ARG~B 130 41.37 19.51 -7.13 39.38 21.64 -8.12 40.37 20.58 -7.63 2 0 1000.00 -999 ? >LEU~B 131 47.15 17.81 -3.50 49.22 17.40 -4.03 48.19 17.60 -3.76 3 0 1000.00 -999 ? >LEU~B 132 44.13 13.67 -1.96 44.06 11.59 -1.33 44.10 12.63 -1.65 3 0 1000.00 -999 ? >ASP~B 133 40.65 15.23 -5.70 39.30 15.09 -4.08 39.98 15.16 -4.89 2 0 1000.00 -999 ? >ASP~B 134 44.85 16.28 -8.71 43.55 17.92 -9.11 44.20 17.10 -8.91 2 0 1000.00 -999 ? >LEU~B 135 47.55 12.25 -6.37 49.44 13.26 -6.08 48.49 12.76 -6.22 3 0 1000.00 -999 ? >LEU~B 136 42.69 9.86 -6.56 42.48 9.17 -4.53 42.59 9.51 -5.55 3 0 1000.00 -999 ? >ARG~B 137 39.65 12.45 -10.62 39.21 15.39 -9.88 39.43 13.92 -10.25 2 0 1000.00 -999 ? >TRP.B 138 49.98 10.92 -12.68 50.41 14.83 -12.47 50.19 12.87 -12.57 3 0 1000.00 -999 ? >PHE.B 139 48.65 6.88 -13.19 51.11 7.46 -11.98 49.88 7.17 -12.59 3 0 1000.00 -999 ? >SER.B 140 43.37 8.36 -16.18 41.33 9.46 -16.88 42.35 8.91 -16.53 2 0 1000.00 -999 ? >PRO.B 141 42.34 5.68 -19.41 43.40 7.63 -19.22 42.87 6.66 -19.32 3 0 1000.00 -999 ? >GLU.B 142 39.76 10.59 -20.93 39.75 10.25 -23.02 39.75 10.42 -21.98 2 0 1000.00 -999 ? >ARG~B 143 48.24 12.04 -20.59 50.52 13.27 -18.93 49.38 12.65 -19.76 2 0 1000.00 -999 ? >HIS~B 144 40.04 14.75 -18.34 38.87 14.33 -20.03 39.46 14.54 -19.18 3 0 1000.00 -999 ? >VAL~B 145 44.28 16.21 -14.35 44.57 15.21 -12.43 44.42 15.71 -13.39 3 0 1000.00 -999 ? >GLN~B 146 49.02 15.09 -16.23 47.86 13.34 -15.82 48.44 14.22 -16.02 2 0 1000.00 -999 ? >ALA~B 147 45.46 19.34 -18.57 44.32 18.88 -19.49 44.89 19.11 -19.03 2 0 1000.00 -999 ? >ARG~B 148 41.01 20.83 -12.91 40.91 17.77 -12.79 40.96 19.30 -12.85 2 0 1000.00 -999 ? >TRP~B 149 46.47 19.67 -11.69 49.49 18.19 -9.65 47.98 18.93 -10.67 3 0 1000.00 -999 ? >ALA~B 150 48.55 23.20 -17.04 48.58 22.56 -18.43 48.57 22.88 -17.74 2 0 1000.00 -999 ? >ARG~B 151 43.54 26.17 -19.44 45.04 28.84 -19.43 44.29 27.51 -19.43 2 0 1000.00 -999 ? >GLU~B 152 44.63 24.53 -12.07 44.63 23.12 -10.50 44.63 23.83 -11.28 2 0 1000.00 -999 ? >TYR~B 153 52.10 26.63 -14.16 54.78 27.45 -14.15 53.44 27.04 -14.16 3 0 1000.00 -999 ? >TYR~B 154 51.25 27.91 -18.72 53.81 26.81 -18.94 52.53 27.36 -18.83 3 0 1000.00 -999 ? >GLY~B 155 46.34 30.73 -16.47 46.86 30.65 -15.84 46.60 30.69 -16.16 1 0 1000.00 -999 ? >ALA.B 156 47.21 31.90 -12.95 48.41 31.42 -12.14 47.81 31.66 -12.55 2 0 1000.00 -999 ? >GLY.B 157 47.97 35.43 -14.16 47.52 34.98 -14.65 47.75 35.20 -14.40 1 0 1000.00 -999 ? >ALA.B 158 45.24 35.57 -16.81 44.30 34.42 -17.14 44.77 35.00 -16.97 2 0 1000.00 -999 ? >SER.B 159 43.35 38.84 -17.32 42.65 39.01 -19.64 43.00 38.92 -18.48 2 0 1000.00 -999 ?