REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 20-MAR-07 2EJQ COMPND HYPOTHETICAL PROTEIN TTHA0227; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 274; SOURCE 4 GENE: HB8; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: ROSSETA834 (DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET-11A AUTHOR P.H.REHSE,S.YOKOYAMA,RIKEN STRUCTURAL GENOMICS/PROTEOMICS AUTHOR 2 INITIATIVE (RSGI) HET MG B1001 1 >THR~A 2 11.16 -23.71 -24.70 13.10 -23.43 -25.62 12.13 -23.57 -25.16 2 0 33.57 -999 ? MG MG B1001 >TYR~A 3 11.13 -25.76 -18.82 11.07 -25.72 -16.03 11.10 -25.74 -17.42 3 0 35.32 -999 ? MG MG B1001 >GLU~A 4 16.28 -25.01 -21.44 14.78 -26.30 -22.26 15.53 -25.66 -21.85 2 0 36.71 -999 ? MG MG B1001 >ALA~A 5 13.73 -19.81 -22.26 13.27 -19.65 -23.70 13.50 -19.73 -22.98 2 0 30.01 -999 ? MG MG B1001 >PHE~A 6 8.48 -20.31 -18.91 6.37 -19.53 -17.23 7.43 -19.92 -18.07 3 0 28.73 -999 ? MG MG B1001 >VAL~A 7 12.84 -20.05 -16.84 13.83 -21.71 -15.85 13.34 -20.88 -16.34 3 0 31.73 -999 ? MG MG B1001 >GLU~A 8 17.04 -16.50 -19.69 18.22 -17.01 -21.36 17.63 -16.75 -20.52 2 0 30.11 -999 ? MG MG B1001 >LEU~A 9 11.07 -15.23 -19.64 9.71 -13.72 -20.36 10.39 -14.47 -20.00 3 0 24.21 -999 ? MG MG B1001 >VAL~A 10 10.93 -15.54 -15.22 9.83 -17.12 -14.23 10.38 -16.33 -14.73 3 0 26.93 -999 ? MG MG B1001 >GLU~A 11 15.36 -17.10 -13.49 17.14 -18.24 -13.76 16.25 -17.67 -13.62 2 0 31.74 -999 ? MG MG B1001 >ARG~A 12 14.52 -10.42 -19.41 12.10 -9.69 -21.11 13.31 -10.06 -20.26 2 0 20.65 -999 ? MG MG B1001 >LEU~A 13 10.06 -10.84 -15.25 9.06 -10.41 -17.13 9.56 -10.62 -16.19 3 0 21.17 -999 ? MG MG B1001 >TRP~A 14 13.12 -13.46 -8.40 9.77 -12.43 -6.60 11.45 -12.94 -7.50 3 0 27.53 -999 ? MG MG B1001 >GLU~A 15 17.22 -10.73 -11.18 17.92 -10.46 -9.20 17.57 -10.59 -10.19 2 0 28.07 -999 ? MG MG B1001 >GLU~A 16 12.94 -5.68 -14.45 11.57 -5.24 -16.01 12.26 -5.46 -15.23 2 0 17.86 -999 ? MG MG B1001 >VAL~A 17 11.05 -6.62 -8.84 9.46 -8.07 -8.38 10.26 -7.35 -8.61 3 0 22.41 -999 ? MG MG B1001 >PRO~A 18 10.68 -2.77 -6.87 11.84 -4.63 -6.52 11.26 -3.70 -6.70 3 0 21.92 -999 ? MG MG B1001 >GLU~A 19 16.43 -7.11 -2.53 16.31 -8.78 -3.83 16.37 -7.94 -3.18 2 0 29.14 -999 ? MG MG B1001 >ASP~A 20 11.92 -3.53 0.09 10.93 -2.36 -1.34 11.43 -2.94 -0.63 2 0 25.34 -999 ? MG MG B1001 >PHE~A 21 7.75 -5.14 -3.44 6.51 -2.69 -4.02 7.13 -3.91 -3.73 3 0 22.84 -999 ? MG MG B1001 >LYS~A 22 10.70 -10.00 -1.53 13.70 -9.98 -7.03 12.20 -9.99 -4.28 2 0 26.63 -999 ? MG MG B1001 >ARG~A 23 9.39 -7.26 4.45 7.05 -5.69 3.51 8.22 -6.48 3.98 2 0 29.81 -999 ? MG MG B1001 >GLY.A 24 10.34 -13.15 3.82 10.57 -13.12 3.04 10.45 -13.13 3.43 1 0 34.79 -999 ? MG MG B1001 >LEU.A 25 9.46 -14.13 -0.74 8.49 -14.94 -2.50 8.97 -14.53 -1.62 3 0 31.49 -999 ? MG MG B1001 >GLN.A 26 12.74 -19.19 1.36 14.33 -18.13 2.31 13.53 -18.66 1.83 2 0 38.16 -999 ? MG MG B1001 >GLY^A 27 12.05 -17.23 -4.23 11.43 -17.62 -3.93 11.74 -17.42 -4.08 1 0 32.79 -999 ? MG MG B1001 >VAL^A 28 10.24 -18.33 -7.36 9.48 -16.89 -8.82 9.86 -17.61 -8.09 3 0 30.42 -999 ? MG MG B1001 >HIS^A 29 10.30 -23.24 -6.13 11.58 -23.53 -4.50 10.94 -23.39 -5.32 3 0 36.87 -999 ? MG MG B1001 >VAL^A 30 9.38 -22.97 -11.98 9.82 -21.68 -13.68 9.60 -22.32 -12.83 3 0 32.70 -999 ? MG MG B1001 >PHE^A 31 7.24 -26.77 -10.45 8.02 -26.38 -7.79 7.63 -26.58 -9.12 3 0 37.40 -999 ? MG MG B1001 >PRO.A 32 9.54 -29.00 -15.67 7.67 -27.77 -15.63 8.61 -28.39 -15.65 3 0 37.55 -999 ? MG MG B1001 >GLU.A 33 4.84 -31.63 -14.24 6.71 -31.09 -13.39 5.78 -31.36 -13.81 2 0 40.30 -999 ? MG MG B1001 >ALA.A 34 0.67 -27.99 -15.94 -0.17 -28.31 -17.16 0.25 -28.15 -16.55 2 0 36.50 -999 ? MG MG B1001 >LYS.A 35 -1.82 -27.63 -13.12 -1.34 -26.91 -6.82 -1.58 -27.27 -9.97 2 0 38.12 -999 ? MG MG B1001 >PRO.A 36 -5.29 -30.07 -14.01 -4.87 -27.88 -13.65 -5.08 -28.98 -13.83 3 0 38.27 -999 ? MG MG B1001 >GLU.A 37 -8.80 -23.56 -10.42 -7.29 -22.12 -10.08 -8.05 -22.84 -10.25 2 0 33.44 -999 ? MG MG B1001 >PRO.A 38 -7.41 -28.76 -8.21 -8.93 -28.00 -9.61 -8.17 -28.38 -8.91 3 0 39.72 -999 ? MG MG B1001 >GLY.A 39 -13.05 -29.34 -10.09 -12.61 -28.95 -10.61 -12.83 -29.14 -10.35 1 0 41.62 -999 ? MG MG B1001 >LEU.A 40 -13.56 -24.94 -11.85 -14.58 -24.74 -9.91 -14.07 -24.84 -10.88 3 0 37.81 -999 ? MG MG B1001 >GLU.A 41 -11.63 -30.11 -15.56 -12.50 -30.50 -13.58 -12.07 -30.30 -14.57 2 0 41.60 -999 ? MG MG B1001 >GLY.A 42 -10.94 -25.77 -18.90 -10.59 -25.60 -18.09 -10.77 -25.68 -18.50 1 0 35.85 -999 ? MG MG B1001 >VAL.A 43 -9.06 -23.49 -16.52 -10.05 -21.93 -15.35 -9.55 -22.71 -15.93 3 0 32.97 -999 ? MG MG B1001 >TRP.A 44 -5.70 -24.77 -18.94 -4.60 -28.46 -18.16 -5.15 -26.61 -18.55 3 0 35.19 -999 ? MG MG B1001 >ARG.A 45 -2.85 -22.83 -8.98 -4.67 -23.79 -6.72 -3.76 -23.31 -7.85 2 0 35.74 -999 ? MG MG B1001 >LEU.A 46 -0.52 -18.99 -14.80 -1.31 -18.71 -16.80 -0.92 -18.85 -15.80 3 0 27.53 -999 ? MG MG B1001 >GLY^A 47 1.07 -19.99 -10.64 0.24 -20.00 -10.54 0.65 -19.99 -10.59 1 0 30.17 -999 ? MG MG B1001 >GLU^A 48 0.63 -22.40 -6.30 -0.47 -24.18 -5.85 0.08 -23.29 -6.08 2 0 36.04 -999 ? MG MG B1001 >TYR^A 49 2.11 -17.25 -1.60 3.63 -16.41 0.59 2.87 -16.83 -0.50 3 0 33.00 -999 ? MG MG B1001 >LEU^A 50 4.42 -22.49 -1.82 4.45 -23.65 -3.66 4.44 -23.07 -2.74 3 0 36.74 -999 ? MG MG B1001 >ASP.A 51 0.96 -20.02 2.46 0.95 -18.87 4.23 0.96 -19.45 3.34 2 0 37.70 -999 ? MG MG B1001 >PRO.A 52 5.67 -21.19 4.94 3.69 -22.18 4.63 4.68 -21.68 4.79 3 0 40.26 -999 ? MG MG B1001 >GLY.A 53 0.61 -22.00 7.03 1.30 -21.92 7.41 0.95 -21.96 7.22 1 0 41.89 -999 ? MG MG B1001 >PRO.A 54 -2.34 -23.16 10.01 -0.27 -22.28 10.02 -1.31 -22.72 10.01 3 0 44.59 -999 ? MG MG B1001 >PRO.A 55 2.44 -22.04 14.04 1.67 -23.72 12.78 2.06 -22.88 13.41 3 0 47.17 -999 ? MG MG B1001 >SER.A 56 1.36 -27.81 14.07 3.24 -29.34 13.98 2.30 -28.57 14.02 2 0 52.03 -999 ? MG MG B1001 >ALA.A 57 1.38 -29.06 17.70 0.56 -30.23 18.25 0.97 -29.64 17.97 2 0 55.67 -999 ? MG MG B1001 >PHE.A 58 4.13 -32.74 16.96 2.37 -34.55 18.19 3.25 -33.64 17.58 3 0 57.62 -999 ? MG MG B1001 >GLY.A 59 6.26 -27.21 15.33 5.53 -27.33 15.03 5.89 -27.27 15.18 1 0 51.72 -999 ? MG MG B1001 >GLY.A 60 5.79 -24.49 12.73 6.36 -25.11 12.65 6.08 -24.80 12.69 1 0 47.94 -999 ? MG MG B1001 >PHE~A 61 4.61 -26.34 8.62 2.83 -28.28 9.58 3.72 -27.31 9.10 3 0 47.24 -999 ? MG MG B1001 >GLU~A 62 7.52 -19.50 9.49 6.85 -18.58 7.70 7.19 -19.04 8.60 2 0 40.42 -999 ? MG MG B1001 >ASP~A 63 12.23 -24.75 8.62 13.62 -24.06 10.09 12.92 -24.40 9.36 2 0 47.18 -999 ? MG MG B1001 >LEU~A 64 8.55 -25.22 4.37 7.96 -27.27 4.59 8.25 -26.24 4.48 3 0 43.95 -999 ? MG MG B1001 >GLY~A 65 10.12 -21.07 3.38 9.41 -21.51 3.40 9.77 -21.29 3.39 1 0 39.73 -999 ? MG MG B1001 >ARG.A 66 6.53 -16.59 3.95 3.88 -16.78 5.48 5.20 -16.68 4.72 2 0 37.27 -999 ? MG MG B1001 >HIS^A 67 9.05 -21.56 -1.89 10.54 -22.23 -0.58 9.79 -21.90 -1.24 3 0 37.47 -999 ? MG MG B1001 >ILE^A 68 6.14 -17.13 -6.34 5.70 -15.81 -6.75 5.92 -16.47 -6.55 3 0 29.37 -999 ? MG MG B1001 >ALA^A 69 5.41 -21.42 -8.04 4.81 -22.72 -7.54 5.11 -22.07 -7.79 2 0 34.13 -999 ? MG MG B1001 >LEU^A 70 5.89 -20.12 -12.57 5.63 -17.96 -12.69 5.76 -19.04 -12.63 3 0 28.92 -999 ? MG MG B1001 >TYR^A 71 2.09 -24.68 -12.13 1.93 -25.03 -9.37 2.01 -24.86 -10.75 3 0 34.68 -999 ? MG MG B1001 >TYR~A 72 6.78 -24.19 -19.34 7.35 -24.01 -22.08 7.06 -24.10 -20.71 3 0 32.47 -999 ? MG MG B1001 >GLY~A 73 2.64 -26.47 -18.66 2.47 -25.74 -18.33 2.56 -26.11 -18.49 1 0 34.49 -999 ? MG MG B1001 >SER~A 74 -0.34 -24.33 -17.67 -0.92 -24.83 -15.38 -0.63 -24.58 -16.52 2 0 33.43 -999 ? MG MG B1001 >PHE~A 75 2.57 -19.83 -18.45 2.86 -18.02 -16.32 2.72 -18.93 -17.38 3 0 27.23 -999 ? MG MG B1001 >LEU~A 76 2.22 -25.00 -22.85 4.21 -25.08 -23.64 3.22 -25.04 -23.25 3 0 32.90 -999 ? MG MG B1001 >GLU~A 77 -2.25 -27.05 -20.83 -2.78 -28.53 -22.26 -2.52 -27.79 -21.55 2 0 36.53 -999 ? MG MG B1001 >VAL~A 78 -3.60 -21.47 -22.37 -3.19 -20.63 -20.39 -3.39 -21.05 -21.38 3 0 29.21 -999 ? MG MG B1001 >ALA~A 79 -1.17 -20.03 -24.90 0.34 -20.20 -24.89 -0.41 -20.12 -24.90 2 0 28.11 -999 ? MG MG B1001 >GLY.A 80 -2.48 -19.38 -28.38 -1.86 -18.82 -28.12 -2.17 -19.10 -28.25 1 0 28.05 -999 ? MG MG B1001 >GLU.A 81 -1.82 -15.84 -33.45 -2.78 -15.77 -35.32 -2.30 -15.81 -34.38 2 0 27.15 -999 ? MG MG B1001 >GLY.A 82 -0.06 -13.81 -30.10 -0.11 -14.45 -29.65 -0.08 -14.13 -29.87 1 0 22.95 -999 ? MG MG B1001 >PHE.A 83 0.67 -16.78 -24.65 0.60 -17.24 -21.88 0.64 -17.01 -23.26 3 0 24.82 -999 ? MG MG B1001 >ASP~A 84 1.69 -11.00 -24.20 3.14 -9.50 -23.98 2.41 -10.25 -24.09 2 0 17.47 -999 ? MG MG B1001 >TRP~A 85 5.57 -16.50 -25.31 4.88 -19.71 -23.12 5.23 -18.10 -24.22 3 0 26.27 -999 ? MG MG B1001 >GLU~A 86 7.52 -9.21 -20.57 8.30 -7.52 -21.56 7.91 -8.36 -21.06 2 0 16.90 -999 ? MG MG B1001 >ALA~A 87 2.94 -9.86 -19.99 1.92 -9.35 -20.99 2.43 -9.60 -20.49 2 0 17.22 -999 ? MG MG B1001 >GLU~A 88 0.29 -14.13 -20.70 -1.74 -14.13 -20.08 -0.72 -14.13 -20.39 2 0 22.23 -999 ? MG MG B1001 >VAL~A 89 4.60 -14.04 -16.51 6.54 -14.99 -16.83 5.57 -14.51 -16.67 3 0 23.44 -999 ? MG MG B1001 >TRP~A 90 3.71 -7.08 -15.13 7.21 -5.99 -13.72 5.46 -6.53 -14.43 3 0 16.95 -999 ? MG MG B1001 >GLU~A 91 -1.39 -10.48 -14.51 -1.67 -8.74 -13.34 -1.53 -9.61 -13.92 2 0 19.07 -999 ? MG MG B1001 >THR~A 92 1.28 -14.03 -12.56 1.06 -15.99 -13.41 1.17 -15.01 -12.98 2 0 25.43 -999 ? MG MG B1001 >MET~A 93 4.41 -13.37 -10.51 8.22 -13.73 -11.94 6.32 -13.55 -11.22 2 0 24.95 -999 ? MG MG B1001 >LEU~A 94 3.27 -8.74 -9.96 5.06 -7.64 -10.40 4.16 -8.19 -10.18 3 0 20.34 -999 ? MG MG B1001 >HIS~A 95 -2.41 -12.33 -8.70 -4.30 -12.50 -7.81 -3.36 -12.41 -8.25 3 0 25.08 -999 ? MG MG B1001 >GLU~A 96 1.37 -16.28 -7.60 -0.61 -16.66 -6.95 0.38 -16.47 -7.28 2 0 28.98 -999 ? MG MG B1001 >LEU~A 97 4.81 -10.72 -5.48 6.54 -9.80 -4.56 5.68 -10.26 -5.02 3 0 25.47 -999 ? MG MG B1001 >ARG~A 98 -2.68 -8.21 -4.53 -5.72 -8.56 -4.72 -4.20 -8.39 -4.63 2 0 25.05 -999 ? MG MG B1001 >HIS~A 99 -1.86 -14.23 -3.32 -3.45 -14.37 -4.68 -2.66 -14.30 -4.00 3 0 29.01 -999 ? MG MG B1001 >HIS~A 100 5.52 -12.92 0.17 7.11 -12.93 1.54 6.32 -12.92 0.85 3 0 31.57 -999 ? MG MG B1001 >LEU~A 101 2.62 -8.26 0.44 4.31 -7.19 -0.39 3.46 -7.73 0.02 3 0 27.38 -999 ? MG MG B1001 >GLU~A 102 -2.32 -9.40 0.58 -3.98 -9.81 -0.66 -3.15 -9.61 -0.04 2 0 28.45 -999 ? MG MG B1001 >SER~A 103 0.27 -13.45 4.15 1.11 -15.72 4.31 0.69 -14.59 4.23 2 0 35.60 -999 ? MG MG B1001 >LEU~A 104 4.26 -10.94 5.44 6.18 -11.86 5.13 5.22 -11.40 5.28 3 0 33.94 -999 ? MG MG B1001 >ALA~A 105 0.84 -8.80 7.20 0.07 -7.86 6.28 0.46 -8.33 6.74 2 0 32.70 -999 ? MG MG B1001 >GLY~A 106 -1.48 -11.49 8.53 -0.72 -11.53 8.69 -1.10 -11.51 8.61 1 0 36.56 -999 ? MG MG B1001 >ARG.A 107 4.49 -14.35 9.83 7.44 -14.53 9.08 5.97 -14.44 9.45 2 0 39.11 -999 ? MG MG B1001 >ASP.A 108 3.35 -8.88 10.89 5.27 -9.74 10.67 4.31 -9.31 10.78 2 0 37.66 -999 ? MG MG B1001 >THR~B 2 -9.16 14.69 -22.73 -10.87 15.41 -23.81 -10.02 15.05 -23.27 2 0 14.32 -999 ? MG MG B1001 >TYR~B 3 -8.69 16.96 -16.95 -9.33 17.29 -14.25 -9.01 17.12 -15.60 3 0 15.41 -999 ? MG MG B1001 >GLU~B 4 -12.82 18.96 -19.84 -10.84 18.91 -20.59 -11.83 18.93 -20.22 2 0 16.47 -999 ? MG MG B1001 >ALA~B 5 -13.84 13.26 -20.72 -13.40 12.78 -22.09 -13.62 13.02 -21.40 2 0 15.40 -999 ? MG MG B1001 >PHE~B 6 -9.73 10.81 -16.73 -8.62 8.88 -15.01 -9.18 9.84 -15.87 3 0 12.42 -999 ? MG MG B1001 >VAL~B 7 -13.74 13.26 -15.29 -13.72 15.28 -14.45 -13.73 14.27 -14.87 3 0 17.92 -999 ? MG MG B1001 >GLU~B 8 -18.88 12.36 -18.73 -18.82 10.44 -19.59 -18.85 11.40 -19.16 2 0 20.37 -999 ? MG MG B1001 >LEU~B 9 -14.58 8.14 -18.05 -14.15 6.15 -18.80 -14.37 7.15 -18.42 3 0 16.06 -999 ? MG MG B1001 >VAL~B 10 -14.72 8.40 -13.69 -12.98 9.10 -12.57 -13.85 8.75 -13.13 3 0 17.69 -999 ? MG MG B1001 >GLU~B 11 -17.35 12.30 -11.90 -18.00 14.30 -12.07 -17.67 13.30 -11.99 2 0 22.74 -999 ? MG MG B1001 >ARG~B 12 -20.83 7.10 -18.43 -18.35 6.53 -20.14 -19.59 6.81 -19.28 2 0 19.69 -999 ? MG MG B1001 >LEU~B 13 -16.97 3.95 -13.69 -16.32 3.38 -15.68 -16.65 3.66 -14.69 3 0 19.86 -999 ? MG MG B1001 >TRP~B 14 -18.99 7.61 -6.96 -16.46 5.30 -5.03 -17.72 6.45 -5.99 3 0 25.07 -999 ? MG MG B1001 >GLU~B 15 -23.32 8.23 -10.26 -24.13 8.46 -8.31 -23.73 8.34 -9.29 2 0 28.98 -999 ? MG MG B1001 >GLU.B 16 -22.98 2.21 -13.61 -24.99 1.58 -13.46 -23.99 1.90 -13.54 2 0 28.34 -999 ? MG MG B1001 >VAL.B 17 -20.92 1.17 -7.82 -18.82 1.32 -7.17 -19.87 1.25 -7.49 3 0 26.62 -999 ? MG MG B1001 >PRO~B 18 -23.37 -1.99 -6.17 -23.08 0.18 -5.74 -23.22 -0.90 -5.96 3 0 30.68 -999 ? MG MG B1001 >GLU~B 19 -25.24 4.74 -2.80 -23.63 6.10 -2.87 -24.44 5.42 -2.83 2 0 31.63 -999 ? MG MG B1001 >ASP~B 20 -24.63 -1.48 -0.21 -26.66 -0.89 0.08 -25.64 -1.18 -0.06 2 0 36.82 -999 ? MG MG B1001 >PHE~B 21 -20.41 -3.04 -3.37 -21.31 -5.57 -4.25 -20.86 -4.30 -3.81 3 0 31.27 -999 ? MG MG B1001 >LYS~B 22 -18.99 2.33 -0.91 -21.17 6.05 -5.56 -20.08 4.19 -3.24 2 0 28.04 -999 ? MG MG B1001 >ARG~B 23 -17.86 -1.85 3.14 -17.85 -4.30 1.28 -17.86 -3.07 2.21 2 0 32.70 -999 ? MG MG B1001 >GLY.B 24 -18.56 5.47 3.64 -18.47 5.34 2.90 -18.51 5.40 3.27 1 0 32.77 -999 ? MG MG B1001 >LEU.B 25 -15.98 5.98 -0.47 -14.10 4.91 -0.47 -15.04 5.45 -0.47 3 0 27.38 -999 ? MG MG B1001 >GLN.B 26 -19.12 11.33 1.95 -21.14 10.77 1.51 -20.13 11.05 1.73 2 0 32.85 -999 ? MG MG B1001 >GLY^B 27 -17.14 10.71 -3.78 -16.46 10.50 -3.35 -16.80 10.61 -3.56 1 0 26.29 -999 ? MG MG B1001 >VAL^B 28 -14.33 10.78 -6.29 -13.84 9.07 -7.56 -14.08 9.93 -6.92 3 0 21.85 -999 ? MG MG B1001 >HIS^B 29 -12.07 14.84 -4.84 -13.40 15.37 -3.30 -12.74 15.11 -4.07 3 0 24.16 -999 ? MG MG B1001 >VAL^B 30 -9.97 13.79 -10.29 -10.69 12.90 -12.14 -10.33 13.35 -11.21 3 0 16.99 -999 ? MG MG B1001 >PHE^B 31 -6.06 15.42 -8.04 -7.02 15.69 -5.43 -6.54 15.55 -6.74 3 0 19.12 -999 ? MG MG B1001 >PRO.B 32 -5.51 18.92 -13.06 -5.42 16.66 -13.12 -5.47 17.79 -13.09 3 0 15.20 -999 ? MG MG B1001 >GLU.B 33 -1.52 18.08 -10.53 -3.56 18.33 -10.10 -2.54 18.21 -10.32 2 0 16.89 -999 ? MG MG B1001 >ALA.B 34 0.24 12.93 -12.44 1.39 12.71 -13.40 0.82 12.82 -12.92 2 0 10.27 -999 ? MG MG B1001 >LYS.B 35 1.54 11.53 -9.17 -0.23 11.04 -3.15 0.65 11.28 -6.16 2 0 19.59 -999 ? MG MG B1001 >PRO.B 36 5.80 11.61 -9.20 4.26 10.03 -8.85 5.03 10.82 -9.02 3 0 14.26 -999 ? MG MG B1001 >GLU.B 37 4.20 3.94 -5.97 2.39 4.16 -4.90 3.29 4.05 -5.43 2 0 17.93 -999 ? MG MG B1001 >PRO.B 38 4.39 7.56 -2.46 5.95 7.07 -4.00 5.17 7.31 -3.23 3 0 19.60 -999 ? MG MG B1001 >GLY.B 39 9.17 4.51 -3.06 9.15 4.83 -3.81 9.16 4.67 -3.44 1 0 21.20 -999 ? MG MG B1001 >LEU.B 40 8.94 2.78 -7.36 8.20 0.89 -6.60 8.57 1.83 -6.98 3 0 18.12 -999 ? MG MG B1001 >GLU.B 41 13.35 6.90 -9.19 15.37 7.26 -9.76 14.36 7.08 -9.47 2 0 19.03 -999 ? MG MG B1001 >GLY.B 42 9.51 5.84 -13.19 9.14 5.59 -12.49 9.33 5.71 -12.84 1 0 12.59 -999 ? MG MG B1001 >VAL.B 43 6.32 4.41 -11.67 6.26 2.41 -10.79 6.29 3.41 -11.23 3 0 13.06 -999 ? MG MG B1001 >TRP.B 44 4.31 6.99 -14.41 5.36 10.67 -13.49 4.83 8.83 -13.95 3 0 9.28 -999 ? MG MG B1001 >ARG.B 45 -0.67 6.97 -5.03 0.14 5.81 -2.31 -0.27 6.39 -3.67 2 0 20.23 -999 ? MG MG B1001 >LEU.B 46 -3.54 4.75 -11.29 -3.00 4.13 -13.28 -3.27 4.44 -12.28 3 0 11.56 -999 ? MG MG B1001 >GLY^B 47 -5.34 6.36 -7.55 -4.64 6.02 -7.30 -4.99 6.19 -7.43 1 0 16.29 -999 ? MG MG B1001 >GLU^B 48 -4.53 8.63 -3.53 -2.82 9.74 -2.95 -3.68 9.18 -3.24 2 0 19.97 -999 ? MG MG B1001 >TYR^B 49 -8.63 5.87 0.61 -7.88 4.46 2.91 -8.25 5.16 1.76 3 0 26.08 -999 ? MG MG B1001 >LEU^B 50 -8.03 12.08 0.08 -6.53 12.62 -1.43 -7.28 12.35 -0.68 3 0 23.77 -999 ? MG MG B1001 >ASP.B 51 -8.77 13.20 4.70 -10.80 13.51 4.04 -9.79 13.35 4.37 2 0 29.60 -999 ? MG MG B1001 >PRO.B 52 -8.04 7.72 5.15 -8.78 9.33 6.62 -8.41 8.52 5.88 3 0 29.89 -999 ? MG MG B1001 >GLY.B 53 -6.29 8.78 9.84 -5.93 8.99 9.01 -6.11 8.89 9.42 1 0 33.12 -999 ? MG MG B1001 >GLY.B 65 -10.62 7.78 3.61 -11.36 7.37 3.67 -10.99 7.57 3.64 1 0 28.58 -999 ? MG MG B1001 >ARG.B 66 -14.43 13.46 3.72 -14.79 16.48 3.88 -14.61 14.97 3.80 2 0 31.97 -999 ? MG MG B1001 >HIS^B 67 -14.23 12.89 -0.73 -16.03 13.93 -0.45 -15.13 13.41 -0.59 3 0 27.82 -999 ? MG MG B1001 >ILE^B 68 -11.65 7.58 -4.36 -11.57 6.17 -4.83 -11.61 6.88 -4.59 3 0 21.95 -999 ? MG MG B1001 >ALA^B 69 -8.69 10.50 -5.87 -7.67 11.39 -5.21 -8.18 10.95 -5.54 2 0 19.68 -999 ? MG MG B1001 >LEU^B 70 -8.64 9.12 -10.40 -9.37 7.08 -10.29 -9.01 8.10 -10.35 3 0 15.79 -999 ? MG MG B1001 >TYR^B 71 -3.28 11.40 -9.11 -3.51 12.03 -6.41 -3.40 11.72 -7.76 3 0 15.85 -999 ? MG MG B1001 >TYR~B 72 -6.13 13.10 -16.92 -6.38 13.09 -19.71 -6.26 13.09 -18.32 3 0 10.01 -999 ? MG MG B1001 >GLY~B 73 -1.61 12.61 -15.59 -1.96 11.95 -15.24 -1.78 12.28 -15.41 1 0 8.81 -999 ? MG MG B1001 >SER~B 74 -0.77 9.18 -14.15 -0.23 9.21 -11.75 -0.50 9.20 -12.95 2 0 10.85 -999 ? MG MG B1001 >PHE~B 75 -5.51 7.03 -15.57 -6.93 5.78 -13.48 -6.22 6.40 -14.53 3 0 10.90 -999 ? MG MG B1001 >LEU~B 76 -1.56 10.92 -19.58 -3.04 12.12 -20.58 -2.30 11.52 -20.08 3 0 5.61 -999 ? MG MG B1001 >GLU~B 77 2.94 10.18 -16.79 4.47 10.95 -18.00 3.70 10.56 -17.39 2 0 6.36 -999 ? MG MG B1001 >VAL~B 78 0.94 4.82 -18.23 0.35 3.57 -16.53 0.65 4.20 -17.38 3 0 6.21 -999 ? MG MG B1001 >ALA~B 79 -1.41 4.77 -21.24 -2.53 5.78 -21.51 -1.97 5.27 -21.37 2 0 4.31 -999 ? MG MG B1001 >GLY.B 80 -0.11 3.38 -24.52 -0.99 3.29 -24.41 -0.55 3.34 -24.47 1 0 5.05 -999 ? MG MG B1001 >GLU.B 81 -1.80 0.56 -29.85 -0.73 -0.09 -31.57 -1.27 0.23 -30.71 2 0 12.22 -999 ? MG MG B1001 >GLY.B 82 -4.94 0.14 -26.94 -4.66 0.68 -26.46 -4.80 0.41 -26.70 1 0 10.79 -999 ? MG MG B1001 >PHE.B 83 -4.68 3.07 -21.46 -4.62 3.51 -18.69 -4.65 3.29 -20.08 3 0 7.72 -999 ? MG MG B1001 >ASP~B 84 -9.14 -0.88 -21.85 -11.23 -1.15 -21.77 -10.18 -1.02 -21.81 2 0 15.30 -999 ? MG MG B1001 >TRP~B 85 -8.70 5.67 -22.87 -6.62 7.99 -20.45 -7.66 6.83 -21.66 3 0 8.92 -999 ? MG MG B1001 >GLU~B 86 -15.42 1.40 -19.17 -16.86 0.63 -20.50 -16.14 1.01 -19.84 2 0 19.49 -999 ? MG MG B1001 >ALA~B 87 -11.31 -0.99 -17.69 -10.78 -2.12 -18.57 -11.05 -1.55 -18.13 2 0 15.99 -999 ? MG MG B1001 >GLU~B 88 -6.52 0.86 -18.20 -5.08 -0.50 -17.40 -5.80 0.18 -17.80 2 0 11.53 -999 ? MG MG B1001 >VAL~B 89 -10.43 3.29 -14.31 -11.35 5.21 -14.73 -10.89 4.25 -14.52 3 0 14.84 -999 ? MG MG B1001 >TRP~B 90 -14.50 -2.64 -13.19 -17.74 -0.89 -11.78 -16.12 -1.77 -12.49 3 0 22.11 -999 ? MG MG B1001 >GLU~B 91 -7.72 -2.74 -11.75 -6.11 -3.59 -12.84 -6.91 -3.16 -12.30 2 0 16.56 -999 ? MG MG B1001 >THR~B 92 -8.41 1.60 -10.05 -7.24 3.31 -10.74 -7.83 2.46 -10.40 2 0 15.08 -999 ? MG MG B1001 >MET~B 93 -11.70 2.14 -8.30 -14.21 4.76 -10.07 -12.95 3.45 -9.18 2 0 19.96 -999 ? MG MG B1001 >LEU~B 94 -12.44 -2.67 -8.16 -14.26 -3.36 -9.12 -13.35 -3.01 -8.64 3 0 22.75 -999 ? MG MG B1001 >HIS~B 95 -7.00 -2.33 -7.31 -6.16 -3.82 -8.52 -6.58 -3.08 -7.91 3 0 19.71 -999 ? MG MG B1001 >GLU~B 96 -8.93 3.70 -5.01 -7.13 3.70 -3.91 -8.03 3.70 -4.46 2 0 20.69 -999 ? MG MG B1001 >LEU~B 97 -14.11 -0.49 -3.51 -15.83 0.52 -4.38 -14.97 0.01 -3.94 3 0 25.73 -999 ? MG MG B1001 >ARG~B 98 -9.09 -6.01 -2.69 -6.98 -5.41 -4.83 -8.04 -5.71 -3.76 2 0 23.45 -999 ? MG MG B1001 >HIS~B 99 -6.27 -0.36 -1.01 -4.62 -1.21 -1.98 -5.44 -0.78 -1.50 3 0 23.55 -999 ? MG MG B1001 >HIS~B 100 -13.18 2.35 2.39 -14.35 3.37 3.80 -13.77 2.86 3.10 3 0 29.97 -999 ? MG MG B1001 >LEU~B 101 -13.43 -3.30 2.42 -14.77 -4.80 3.21 -14.10 -4.05 2.82 3 0 31.79 -999 ? MG MG B1001 >GLU~B 102 -8.45 -4.93 2.47 -8.38 -6.92 3.16 -8.41 -5.92 2.82 2 0 31.01 -999 ? MG MG B1001 >SER~B 103 -8.69 -0.59 6.53 -9.53 1.60 5.79 -9.11 0.50 6.16 2 0 30.79 -999 ? MG MG B1001 >LEU~B 104 -13.52 -0.56 7.30 -14.59 1.24 6.77 -14.05 0.34 7.03 3 0 33.98 -999 ? MG MG B1001 >ALA~B 105 -11.34 -4.23 8.99 -11.35 -5.36 7.95 -11.34 -4.79 8.47 2 0 35.38 -999 ? MG MG B1001 >GLY.B 106 -8.16 -3.22 10.84 -8.08 -3.28 10.09 -8.12 -3.25 10.46 1 0 36.25 -999 ? MG MG B1001 >ARG.B 107 -4.21 -3.95 4.55 -4.73 -6.42 2.81 -4.47 -5.18 3.68 2 0 29.54 -999 ? MG MG B1001 >ASP~B 108 -0.90 -2.31 9.44 0.26 -1.23 10.85 -0.32 -1.77 10.15 2 0 34.48 -999 ? MG MG B1001 >ASP~B 109 -1.45 2.94 7.52 -3.29 3.80 8.05 -2.37 3.37 7.78 2 0 31.04 -999 ? MG MG B1001 >LEU~B 110 3.02 0.00 7.37 4.25 1.49 8.35 3.63 0.75 7.86 3 0 31.18 -999 ? MG MG B1001 >VAL~B 111 0.64 -2.84 4.86 -0.18 -4.68 5.68 0.23 -3.76 5.27 3 0 30.01 -999 ? MG MG B1001 >GLN~B 112 -3.46 0.91 1.98 -4.93 2.27 2.71 -4.20 1.59 2.34 2 0 26.44 -999 ? MG MG B1001 >GLU~B 113 1.07 3.48 2.78 -0.07 4.49 1.30 0.50 3.98 2.04 2 0 23.98 -999 ? MG MG B1001 >ASP~B 114 3.62 -2.79 1.46 5.24 -2.33 2.71 4.43 -2.56 2.09 2 0 27.39 -999 ? MG MG B1001 >LEU~B 115 -0.94 -3.57 -0.91 -1.24 -5.49 0.03 -1.09 -4.53 -0.44 3 0 25.30 -999 ? MG MG B1001 >ARG~B 116 -2.23 3.14 -1.43 -5.25 3.31 -1.96 -3.74 3.23 -1.70 2 0 21.90 -999 ? MG MG B1001 >ARG~B 117 6.95 0.86 -2.92 6.43 0.59 0.08 6.69 0.73 -1.42 2 0 24.20 -999 ? MG MG B1001 >LEU~B 118 2.85 -4.47 -4.77 3.30 -6.46 -5.51 3.07 -5.47 -5.14 3 0 21.86 -999 ? MG MG B1001 >ASP~B 119 -1.29 -2.11 -6.83 -2.93 -2.44 -8.10 -2.11 -2.27 -7.46 2 0 18.07 -999 ? MG MG B1001 >ALA~B 120 1.41 0.63 -9.05 1.82 1.90 -8.32 1.62 1.26 -8.68 2 0 15.29 -999 ? MG MG B1001 >PHE~B 121 6.68 -2.62 -9.47 8.80 -3.98 -10.69 7.74 -3.30 -10.08 3 0 17.84 -999 ? MG MG B1001 >ARG~B 122 -0.07 -6.80 -10.75 -2.64 -5.35 -11.58 -1.35 -6.07 -11.16 2 0 17.45 -999 ? MG MG B1001 >ARG~B 123 -2.89 -0.76 -11.72 -5.49 0.49 -12.72 -4.19 -0.13 -12.22 2 0 13.84 -999 ? MG MG B1001 >GLY~B 124 3.60 0.16 -14.62 3.37 -0.65 -14.78 3.48 -0.24 -14.70 1 0 11.17 -999 ? MG MG B1001 >GLY~B 125 4.51 -3.01 -16.49 5.03 -2.63 -16.01 4.77 -2.82 -16.25 1 0 12.76 -999 ? MG MG B1001 >PRO.B 126 6.63 -6.48 -17.98 7.20 -4.46 -17.20 6.92 -5.47 -17.59 3 0 15.23 -999 ? MG MG B1001 >SER.B 127 10.86 -2.27 -17.97 12.26 -3.39 -19.60 11.56 -2.83 -18.78 2 0 15.99 -999 ? MG MG B1001