REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 19-SEP-06 2IEL COMPND HYPOTHETICAL PROTEIN TT0030; 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: TT0030; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET16 AUTHOR J.ZHU,J.HUANG,G.STEPANYUK,L.CHEN,J.CHANG,M.ZHAO,H.XU, AUTHOR 2 Z.J.LIU,J.P.ROSE,B.C.WANG,SOUTHEAST COLLABORATORY FOR AUTHOR 3 STRUCTURAL GENOMICS (SECSG) >ALA.A 2 25.99 54.67 25.20 26.07 56.15 24.81 26.03 55.41 25.00 2 0 1000.00 -999 ? >ARG^A 3 20.79 55.38 20.72 18.37 56.52 19.23 19.58 55.95 19.98 2 0 1000.00 -999 ? >TYR^A 4 26.08 49.37 22.11 28.12 49.80 23.98 27.10 49.59 23.05 3 0 1000.00 -999 ? >LEU^A 5 24.05 50.14 15.54 22.97 50.40 13.67 23.51 50.27 14.61 3 0 1000.00 -999 ? >VAL^A 6 22.79 45.76 17.13 22.24 44.75 18.99 22.52 45.25 18.06 3 0 1000.00 -999 ? >VAL^A 7 22.87 44.10 13.71 23.89 45.02 11.97 23.38 44.56 12.84 3 0 1000.00 -999 ? >ALA.A 8 20.98 40.78 13.77 20.95 40.40 15.26 20.97 40.59 14.51 2 0 1000.00 -999 ? >HIS.A 9 16.67 38.58 10.15 14.90 37.93 9.21 15.79 38.25 9.68 3 0 1000.00 -999 ? >ARG.A 10 18.33 32.90 9.38 20.53 31.80 7.56 19.43 32.35 8.47 2 0 1000.00 -999 ? >THR.A 11 20.33 35.29 15.69 22.29 35.78 14.94 21.31 35.54 15.32 2 0 1000.00 -999 ? >ALA.A 12 17.86 37.55 17.55 16.63 38.20 16.93 17.24 37.88 17.24 2 0 1000.00 -999 ? >SER~A 14 20.38 33.42 20.44 22.13 34.83 19.58 21.25 34.13 20.01 2 0 1000.00 -999 ? >PRO~A 15 21.10 30.81 23.81 21.48 32.97 23.35 21.29 31.89 23.58 3 0 1000.00 -999 ? >GLU~A 16 26.42 32.29 22.02 24.99 30.92 21.24 25.71 31.60 21.63 2 0 1000.00 -999 ? >LEU~A 17 22.75 37.87 20.53 22.38 39.79 19.55 22.57 38.83 20.04 3 0 1000.00 -999 ? >ALA~A 18 21.73 38.11 24.83 20.68 37.13 25.32 21.20 37.62 25.07 2 0 1000.00 -999 ? >ALA~A 19 24.82 37.30 26.92 25.60 35.99 26.85 25.21 36.64 26.89 2 0 1000.00 -999 ? >LYS~A 20 26.96 39.94 25.20 31.93 40.81 24.28 29.44 40.38 24.74 2 0 1000.00 -999 ? >LEU~A 21 22.88 42.60 24.86 22.74 43.25 22.75 22.81 42.93 23.81 3 0 1000.00 -999 ? >LYS~A 22 23.94 41.52 29.24 19.96 36.89 30.82 21.95 39.21 30.03 2 0 1000.00 -999 ? >GLU~A 23 29.00 39.85 28.94 30.35 38.95 27.58 29.68 39.40 28.26 2 0 1000.00 -999 ? >LEU~A 24 26.90 45.83 26.56 28.18 45.95 24.79 27.54 45.89 25.68 3 0 1000.00 -999 ? >LEU~A 25 23.18 45.53 30.61 21.27 46.16 29.78 22.23 45.84 30.19 3 0 1000.00 -999 ? >ALA~A 26 26.74 45.10 33.35 27.33 43.69 33.49 27.04 44.39 33.42 2 0 1000.00 -999 ? >GLN~A 27 30.16 47.60 29.89 31.77 47.52 28.47 30.96 47.56 29.18 2 0 1000.00 -999 ? >ASP~A 28 27.33 50.93 30.19 26.49 52.88 29.96 26.91 51.90 30.08 2 0 1000.00 -999 ? >PRO.A 29 24.64 50.20 35.19 24.17 50.12 32.99 24.40 50.16 34.09 3 0 1000.00 -999 ? >GLU.A 30 22.82 54.94 32.59 24.46 54.56 33.92 23.64 54.75 33.25 2 0 1000.00 -999 ? >ALA.A 31 23.21 51.18 27.60 24.08 49.92 27.44 23.65 50.55 27.52 2 0 1000.00 -999 ? >ARG^A 32 18.68 54.78 25.28 19.09 57.30 23.55 18.89 56.04 24.42 2 0 1000.00 -999 ? >PHE^A 33 21.08 47.13 23.52 22.90 46.53 25.58 21.99 46.83 24.55 3 0 1000.00 -999 ? >VAL^A 34 18.67 49.58 18.55 18.30 51.53 17.62 18.48 50.55 18.08 3 0 1000.00 -999 ? >LEU^A 35 17.11 45.33 17.01 17.26 43.20 16.62 17.18 44.27 16.81 3 0 1000.00 -999 ? >LEU^A 36 20.10 47.66 12.37 20.26 48.61 10.34 20.18 48.14 11.36 3 0 1000.00 -999 ? >VAL^A 37 17.42 43.94 10.88 15.80 42.71 11.73 16.61 43.33 11.31 3 0 1000.00 -999 ? >PRO^A 38 20.95 43.24 8.55 18.76 43.45 8.11 19.86 43.34 8.33 3 0 1000.00 -999 ? >ALA^A 39 15.67 42.25 5.67 14.64 42.04 6.78 15.15 42.15 6.22 2 0 1000.00 -999 ? >VAL^A 40 14.70 44.65 2.83 13.88 46.67 3.07 14.29 45.66 2.95 3 0 1000.00 -999 ? >PRO.A 41 13.29 42.04 -0.48 15.05 43.34 0.01 14.17 42.69 -0.24 3 0 1000.00 -999 ? >PRO.A 42 17.45 44.24 -4.39 15.78 45.08 -3.14 16.62 44.66 -3.77 3 0 1000.00 -999 ? >PRO.A 43 13.40 48.67 -5.74 13.31 46.43 -5.55 13.36 47.55 -5.65 3 0 1000.00 -999 ? >GLY.A 44 11.77 43.59 -8.40 11.22 44.20 -8.39 11.49 43.90 -8.40 1 0 1000.00 -999 ? >TRP.A 45 12.27 41.27 -12.57 12.64 44.01 -15.35 12.46 42.64 -13.96 3 0 1000.00 -999 ? >VAL.A 46 6.71 40.93 -9.32 6.53 38.74 -9.50 6.62 39.84 -9.41 3 0 1000.00 -999 ? >TYR.A 47 5.91 39.95 -4.81 4.66 37.48 -5.23 5.29 38.72 -5.02 3 0 1000.00 -999 ? >ASN~A 50 3.79 49.31 -0.27 3.95 51.32 -0.96 3.87 50.32 -0.61 2 0 1000.00 -999 ? >GLU~A 51 3.73 42.49 -0.46 2.65 41.76 1.24 3.19 42.13 0.39 2 0 1000.00 -999 ? >VAL~A 52 8.07 44.01 0.40 9.67 43.71 -1.09 8.87 43.86 -0.35 3 0 1000.00 -999 ? >ARG~A 53 8.30 50.49 3.99 5.69 51.05 2.46 7.00 50.77 3.23 2 0 1000.00 -999 ? >ARG~A 54 1.80 45.27 4.98 1.76 42.19 5.26 1.78 43.73 5.12 2 0 1000.00 -999 ? >ARG~A 55 6.08 40.10 1.85 6.84 37.11 1.71 6.46 38.60 1.78 2 0 1000.00 -999 ? >ALA~A 56 10.46 43.30 6.17 11.34 44.24 5.35 10.90 43.77 5.76 2 0 1000.00 -999 ? >GLU~A 57 7.99 47.67 7.99 6.23 48.85 7.74 7.11 48.26 7.87 2 0 1000.00 -999 ? >GLU~A 58 4.73 41.69 9.20 3.59 40.40 7.96 4.16 41.04 8.58 2 0 1000.00 -999 ? >GLU~A 59 10.95 39.04 8.14 11.06 37.08 8.95 11.01 38.06 8.55 2 0 1000.00 -999 ? >ALA~A 60 11.97 43.24 12.27 12.09 44.65 11.77 12.03 43.95 12.02 2 0 1000.00 -999 ? >ALA~A 61 9.15 43.21 14.82 7.68 43.55 14.53 8.42 43.38 14.68 2 0 1000.00 -999 ? >ALA~A 62 9.44 39.43 15.15 9.26 38.45 13.99 9.35 38.94 14.57 2 0 1000.00 -999 ? >ALA~A 63 13.18 39.89 15.71 14.16 40.53 14.73 13.67 40.21 15.22 2 0 1000.00 -999 ? >LYS~A 64 12.55 42.55 18.38 10.12 46.91 21.06 11.34 44.73 19.72 2 0 1000.00 -999 ? >ARG~A 65 6.36 40.35 19.22 5.79 40.13 16.18 6.08 40.24 17.70 2 0 1000.00 -999 ? >ALA~A 66 12.67 37.39 20.12 13.23 36.76 18.84 12.95 37.08 19.48 2 0 1000.00 -999 ? >LEU~A 67 16.13 40.68 20.89 18.20 41.27 21.23 17.16 40.98 21.06 3 0 1000.00 -999 ? >GLU~A 68 12.10 43.24 23.48 10.39 44.32 22.85 11.24 43.78 23.17 2 0 1000.00 -999 ? >ALA~A 69 11.98 37.53 25.40 11.28 36.51 24.50 11.63 37.02 24.95 2 0 1000.00 -999 ? >GLN.A 70 16.66 35.70 24.30 18.53 35.38 23.36 17.60 35.54 23.83 2 0 1000.00 -999 ? >GLY.A 71 15.56 39.71 28.91 15.80 39.88 28.16 15.68 39.79 28.54 1 0 1000.00 -999 ? >ILE.A 72 17.90 42.06 25.39 19.26 42.18 25.78 18.58 42.12 25.59 3 0 1000.00 -999 ? >PRO.A 73 17.38 46.55 28.07 16.00 45.31 26.79 16.69 45.93 27.43 3 0 1000.00 -999 ? >VAL.A 74 15.28 46.97 22.94 15.33 45.44 21.34 15.31 46.20 22.14 3 0 1000.00 -999 ? >GLU.A 75 15.37 53.12 21.94 16.90 54.53 22.11 16.13 53.83 22.02 2 0 1000.00 -999 ? >GLU^A 76 12.94 51.85 16.83 13.55 53.51 15.64 13.24 52.68 16.24 2 0 1000.00 -999 ? >ALA^A 77 13.82 47.71 15.77 13.23 46.32 15.86 13.53 47.01 15.82 2 0 1000.00 -999 ? >LYS^A 78 14.35 48.87 12.19 16.49 54.64 12.98 15.42 51.76 12.59 2 0 1000.00 -999 ? >ALA^A 79 14.31 46.88 8.96 13.10 46.29 8.25 13.70 46.59 8.61 2 0 1000.00 -999 ? >GLY^A 80 17.16 47.86 6.64 16.88 47.07 6.52 17.02 47.47 6.58 1 0 1000.00 -999 ? >ASP^A 81 19.92 47.46 2.66 20.25 46.80 0.67 20.09 47.13 1.66 2 0 1000.00 -999 ? >ILE.A 82 18.45 42.06 2.07 18.08 41.09 1.39 18.26 41.58 1.73 3 0 1000.00 -999 ? >SER~A 83 22.95 43.61 2.87 25.00 44.77 2.29 23.97 44.19 2.58 2 0 1000.00 -999 ? >PRO~A 84 25.12 41.97 6.34 23.98 43.82 5.81 24.55 42.89 6.07 3 0 1000.00 -999 ? >LEU~A 85 28.05 46.03 4.17 30.00 45.22 4.70 29.03 45.63 4.43 3 0 1000.00 -999 ? >LEU~A 86 23.72 48.22 1.89 24.73 48.23 -0.05 24.23 48.22 0.92 3 0 1000.00 -999 ? >ALA~A 87 22.02 48.60 6.10 21.43 47.37 6.79 21.72 47.99 6.45 2 0 1000.00 -999 ? >ILE~A 88 26.01 49.18 8.91 26.87 48.49 9.82 26.44 48.84 9.37 3 0 1000.00 -999 ? >GLU~A 89 26.88 53.58 3.92 26.98 53.41 1.82 26.93 53.50 2.87 2 0 1000.00 -999 ? >GLU~A 90 21.93 52.87 3.21 20.69 51.80 1.86 21.31 52.34 2.54 2 0 1000.00 -999 ? >GLU~A 91 20.92 52.93 11.58 18.93 53.68 11.79 19.93 53.31 11.68 2 0 1000.00 -999 ? >LEU~A 92 26.01 55.29 9.93 26.99 53.88 11.36 26.50 54.59 10.65 3 0 1000.00 -999 ? >LEU~A 93 23.61 57.86 5.77 23.89 59.06 4.00 23.75 58.46 4.89 3 0 1000.00 -999 ? >ALA~A 94 20.17 58.60 8.52 19.13 57.49 8.43 19.65 58.04 8.47 2 0 1000.00 -999 ? >HIS~A 95 19.04 58.00 12.60 17.04 58.00 11.98 18.04 58.00 12.29 3 0 1000.00 -999 ? >PRO.A 96 24.14 62.28 11.19 24.15 60.32 12.28 24.14 61.30 11.74 3 0 1000.00 -999 ? >GLY.A 97 26.13 60.41 16.07 25.54 59.91 15.85 25.83 60.16 15.96 1 0 1000.00 -999 ? >ALA.A 98 23.27 58.25 17.39 22.06 57.76 16.59 22.66 58.01 16.99 2 0 1000.00 -999 ? >TYR.A 99 23.88 54.00 16.33 21.20 53.78 15.63 22.54 53.89 15.98 3 0 1000.00 -999 ? >GLN.A 100 28.54 56.47 21.66 26.55 57.13 21.20 27.55 56.80 21.43 2 0 1000.00 -999 ? >GLY^A 101 29.24 51.10 18.66 28.49 51.34 18.41 28.86 51.22 18.54 1 0 1000.00 -999 ? >ILE^A 102 28.57 48.19 14.91 28.47 48.33 13.52 28.52 48.26 14.22 3 0 1000.00 -999 ? >VAL^A 103 27.25 44.87 17.78 26.72 44.27 19.80 26.99 44.57 18.79 3 0 1000.00 -999 ? >LEU^A 104 28.52 42.58 13.80 28.38 42.01 11.69 28.45 42.29 12.74 3 0 1000.00 -999 ? >SER^A 105 25.68 39.23 15.54 24.11 37.87 16.82 24.89 38.55 16.18 2 0 1000.00 -999 ? >THR^A 106 26.46 36.38 13.16 28.51 36.85 12.57 27.48 36.61 12.86 2 0 1000.00 -999 ? >LEU.A 107 24.89 32.10 11.57 22.75 31.70 11.31 23.82 31.90 11.44 3 0 1000.00 -999 ? >PRO.A 108 27.13 29.07 14.52 27.98 30.69 13.24 27.56 29.88 13.88 3 0 1000.00 -999 ? >PRO.A 109 32.87 30.95 12.34 31.04 30.29 11.24 31.95 30.62 11.79 3 0 1000.00 -999 ? >GLY.A 110 30.34 27.36 8.33 29.86 28.03 8.44 30.10 27.70 8.38 1 0 1000.00 -999 ? >LEU.A 111 25.99 28.21 9.66 24.10 27.32 8.96 25.05 27.77 9.31 3 0 1000.00 -999 ? >SER~A 112 27.01 32.40 8.28 27.63 34.61 9.02 27.32 33.50 8.65 2 0 1000.00 -999 ? >ARG~A 113 22.69 33.92 3.61 22.42 36.83 2.68 22.55 35.38 3.14 2 0 1000.00 -999 ? >TRP~A 114 24.78 38.48 6.50 23.11 39.98 9.76 23.94 39.23 8.13 3 0 1000.00 -999 ? >LEU~A 115 31.14 34.77 8.61 31.44 35.17 10.73 31.29 34.97 9.67 3 0 1000.00 -999 ? >ARG~A 116 30.08 31.36 2.22 27.35 30.82 0.89 28.71 31.09 1.55 2 0 1000.00 -999 ? >LEU~A 117 29.42 38.67 2.74 27.99 38.27 1.13 28.71 38.47 1.93 3 0 1000.00 -999 ? >ASP~A 118 34.52 39.73 4.25 36.33 40.31 5.13 35.42 40.02 4.69 2 0 1000.00 -999 ? >VAL~A 119 30.94 41.61 6.99 28.76 41.80 6.89 29.85 41.70 6.94 3 0 1000.00 -999 ? >HIS~A 120 34.06 38.99 10.20 35.16 37.70 8.96 34.61 38.35 9.58 3 0 1000.00 -999 ? >THR~A 121 35.93 42.95 8.99 37.27 41.32 8.44 36.60 42.13 8.72 2 0 1000.00 -999 ? >GLN~A 122 34.43 44.04 4.12 36.28 44.99 3.59 35.35 44.51 3.86 2 0 1000.00 -999 ? >ALA~A 123 32.04 46.70 9.12 31.23 45.88 10.13 31.64 46.29 9.63 2 0 1000.00 -999 ? >GLU~A 124 36.48 46.65 11.85 38.28 45.50 11.85 37.38 46.08 11.85 2 0 1000.00 -999 ? >ARG~A 125 33.73 49.84 4.29 31.86 48.38 2.36 32.80 49.11 3.32 2 0 1000.00 -999 ? >PHE~A 126 30.56 51.73 8.39 29.35 50.17 6.40 29.95 50.95 7.39 3 0 1000.00 -999 ? >GLY~A 127 34.74 54.34 11.84 34.15 53.83 12.05 34.44 54.09 11.95 1 0 1000.00 -999 ? >LEU.A 128 31.25 52.75 14.81 29.73 54.25 15.29 30.49 53.50 15.05 3 0 1000.00 -999 ? >PRO.A 129 34.18 51.96 18.79 33.75 50.84 16.92 33.97 51.40 17.85 3 0 1000.00 -999 ? >VAL^A 130 32.64 46.77 16.19 32.37 46.17 14.08 32.51 46.47 15.13 3 0 1000.00 -999 ? >ILE^A 131 31.11 44.21 20.05 31.02 44.30 21.44 31.07 44.25 20.74 3 0 1000.00 -999 ? >HIS^A 132 31.99 38.98 15.07 31.56 37.18 14.07 31.77 38.08 14.57 3 0 1000.00 -999 ? >VAL^A 133 29.28 38.01 18.46 27.94 38.37 20.17 28.61 38.19 19.31 3 0 1000.00 -999 ? >ILE^A 134 30.22 33.54 16.95 31.24 32.97 16.31 30.73 33.26 16.63 3 0 1000.00 -999 ? >ALA.A 135 25.65 32.78 17.75 24.53 33.78 17.71 25.09 33.28 17.73 2 0 1000.00 -999 ? >ARG.B 3 25.82 27.29 -19.82 26.05 24.31 -20.56 25.94 25.80 -20.19 2 0 1000.00 -999 ? >TYR^B 4 28.73 34.16 -21.89 30.72 34.65 -23.79 29.73 34.41 -22.84 3 0 1000.00 -999 ? >LEU^B 5 27.27 32.68 -15.30 26.29 31.91 -13.52 26.78 32.29 -14.41 3 0 1000.00 -999 ? >VAL^B 6 24.46 36.29 -16.80 23.63 37.11 -18.68 24.05 36.70 -17.74 3 0 1000.00 -999 ? >VAL^B 7 23.98 37.89 -13.41 25.23 37.32 -11.69 24.60 37.61 -12.55 3 0 1000.00 -999 ? >ALA.B 8 21.08 40.33 -13.48 20.88 40.64 -14.96 20.98 40.48 -14.22 2 0 1000.00 -999 ? >HIS~B 9 16.36 41.03 -9.80 14.50 41.20 -8.84 15.43 41.11 -9.32 3 0 1000.00 -999 ? >ARG~B 10 17.02 46.10 -8.74 17.51 48.70 -7.15 17.27 47.40 -7.94 2 0 1000.00 -999 ? >THR~B 11 18.58 45.24 -15.38 20.58 45.51 -14.60 19.58 45.37 -14.99 2 0 1000.00 -999 ? >ALA~B 12 17.22 42.16 -17.24 16.43 41.02 -16.63 16.83 41.59 -16.94 2 0 1000.00 -999 ? >SER~B 14 17.78 47.03 -20.00 19.90 46.28 -19.11 18.84 46.66 -19.56 2 0 1000.00 -999 ? >PRO~B 15 17.71 49.87 -23.22 18.64 47.82 -22.90 18.17 48.85 -23.06 3 0 1000.00 -999 ? >GLU~B 16 23.07 50.31 -21.54 21.31 51.25 -20.79 22.19 50.78 -21.17 2 0 1000.00 -999 ? >LEU~B 17 21.85 43.71 -20.24 22.19 41.74 -19.30 22.02 42.72 -19.77 3 0 1000.00 -999 ? >ALA~B 18 20.78 43.22 -24.57 19.43 43.72 -25.04 20.10 43.47 -24.80 2 0 1000.00 -999 ? >ALA~B 19 23.24 45.28 -26.64 23.50 46.76 -26.47 23.37 46.02 -26.55 2 0 1000.00 -999 ? >LYS~B 20 26.14 43.53 -24.88 31.44 44.06 -24.24 28.79 43.79 -24.56 2 0 1000.00 -999 ? >LEU~B 21 23.53 39.39 -24.56 23.72 38.55 -22.50 23.63 38.97 -23.53 3 0 1000.00 -999 ? >LYS~B 22 24.07 40.79 -29.02 18.59 43.72 -30.34 21.33 42.26 -29.68 2 0 1000.00 -999 ? >GLU~B 23 28.04 44.25 -28.78 29.31 45.67 -27.83 28.67 44.96 -28.30 2 0 1000.00 -999 ? >LEU~B 24 28.40 37.89 -26.49 29.53 38.25 -24.65 28.97 38.07 -25.57 3 0 1000.00 -999 ? >ALA.B 31 26.93 31.21 -27.37 27.37 32.65 -27.09 27.15 31.93 -27.23 2 0 1000.00 -999 ? >ARG.B 32 24.79 26.29 -24.86 27.21 24.67 -23.84 26.00 25.48 -24.35 2 0 1000.00 -999 ? >PHE^B 33 23.38 34.31 -23.21 24.76 35.56 -25.31 24.07 34.94 -24.26 3 0 1000.00 -999 ? >VAL^B 34 21.99 31.19 -18.26 22.28 29.25 -17.23 22.14 30.22 -17.75 3 0 1000.00 -999 ? >LEU^B 35 19.12 34.66 -16.63 18.57 36.77 -16.37 18.85 35.71 -16.50 3 0 1000.00 -999 ? >LEU^B 36 22.68 33.55 -11.98 23.20 32.75 -9.99 22.94 33.15 -10.99 3 0 1000.00 -999 ? >VAL^B 37 18.95 36.15 -10.51 17.00 36.72 -11.35 17.97 36.44 -10.93 3 0 1000.00 -999 ? >PRO^B 38 22.06 38.02 -8.20 20.07 37.05 -7.77 21.07 37.53 -7.98 3 0 1000.00 -999 ? >ALA^B 39 16.80 37.20 -5.28 15.76 37.13 -6.41 16.28 37.17 -5.85 2 0 1000.00 -999 ? >VAL^B 40 16.58 34.56 -2.53 16.49 32.37 -2.80 16.53 33.46 -2.66 3 0 1000.00 -999 ? >PRO.B 41 14.35 36.54 0.72 16.47 35.90 0.28 15.41 36.22 0.50 3 0 1000.00 -999 ? >PRO.B 42 18.92 36.10 4.67 17.77 34.62 3.45 18.34 35.36 4.06 3 0 1000.00 -999 ? >PRO.B 43 16.65 30.45 5.94 15.84 32.53 5.79 16.24 31.49 5.86 3 0 1000.00 -999 ? >GLY.B 44 13.30 34.60 8.59 13.01 33.82 8.58 13.16 34.21 8.59 1 0 1000.00 -999 ? >TRP.B 45 13.09 36.78 13.19 14.39 33.63 15.15 13.74 35.20 14.17 3 0 1000.00 -999 ? >VAL.B 46 7.57 35.08 9.66 6.47 36.98 10.03 7.02 36.03 9.84 3 0 1000.00 -999 ? >TYR.B 47 6.90 35.83 5.18 4.77 37.61 5.47 5.83 36.72 5.32 3 0 1000.00 -999 ? >GLU~B 49 14.03 27.94 3.19 15.39 26.67 4.18 14.71 27.31 3.68 2 0 1000.00 -999 ? >ASN~B 50 8.59 26.46 1.25 9.47 24.61 1.86 9.03 25.53 1.55 2 0 1000.00 -999 ? >GLU~B 51 6.37 32.94 1.48 4.61 33.59 2.45 5.49 33.26 1.96 2 0 1000.00 -999 ? >VAL~B 52 10.45 33.23 0.01 11.64 33.63 1.84 11.04 33.43 0.93 3 0 1000.00 -999 ? >ARG~B 53 13.80 28.74 -4.19 16.85 28.67 -4.52 15.33 28.70 -4.36 2 0 1000.00 -999 ? >ARG~B 54 5.27 29.18 -3.80 5.33 26.15 -4.41 5.30 27.67 -4.11 2 0 1000.00 -999 ? >ARG~B 55 6.97 35.90 -1.41 5.78 38.75 -1.54 6.37 37.32 -1.48 2 0 1000.00 -999 ? >ALA~B 56 12.29 34.40 -5.71 13.49 33.94 -4.88 12.89 34.17 -5.30 2 0 1000.00 -999 ? >GLU~B 57 12.61 29.49 -7.76 14.27 29.21 -9.11 13.44 29.35 -8.43 2 0 1000.00 -999 ? >GLU~B 58 6.65 33.05 -8.53 4.66 33.55 -8.03 5.65 33.30 -8.28 2 0 1000.00 -999 ? >GLU~B 59 12.37 38.78 -8.63 10.84 40.24 -8.75 11.61 39.51 -8.69 2 0 1000.00 -999 ? >ALA~B 60 13.64 34.86 -11.76 14.30 33.57 -11.29 13.97 34.21 -11.52 2 0 1000.00 -999 ? >ALA~B 61 10.95 33.83 -14.30 9.68 33.04 -13.95 10.32 33.43 -14.12 2 0 1000.00 -999 ? >ALA~B 62 9.90 37.48 -14.72 9.32 38.36 -13.61 9.61 37.92 -14.16 2 0 1000.00 -999 ? >ALA~B 63 13.49 38.60 -15.32 14.63 38.50 -14.30 14.06 38.55 -14.81 2 0 1000.00 -999 ? >LYS~B 64 13.91 35.80 -17.89 13.45 29.76 -19.31 13.68 32.78 -18.60 2 0 1000.00 -999 ? >ARG~B 65 6.98 37.81 -19.85 5.55 35.13 -20.29 6.27 36.47 -20.07 2 0 1000.00 -999 ? >ALA~B 66 12.19 40.56 -19.83 12.53 41.37 -18.57 12.36 40.97 -19.20 2 0 1000.00 -999 ? >LEU~B 67 16.54 38.58 -20.53 18.70 38.72 -20.78 17.62 38.65 -20.65 3 0 1000.00 -999 ? >GLU~B 68 14.01 34.74 -22.93 13.24 32.75 -23.05 13.62 33.74 -22.99 2 0 1000.00 -999 ? >ALA~B 69 11.60 40.03 -24.89 10.67 40.76 -23.92 11.13 40.40 -24.40 2 0 1000.00 -999 ? >GLN.B 70 15.32 43.26 -23.75 16.86 44.45 -22.93 16.09 43.86 -23.34 2 0 1000.00 -999 ? >GLY.B 71 15.66 39.24 -28.37 15.94 39.13 -27.62 15.80 39.18 -27.99 1 0 1000.00 -999 ? >ILE.B 72 18.73 37.71 -25.00 20.02 38.05 -25.52 19.37 37.88 -25.26 3 0 1000.00 -999 ? >PRO.B 73 19.01 33.09 -27.80 17.69 33.97 -26.20 18.35 33.53 -27.00 3 0 1000.00 -999 ? >VAL.B 74 17.79 32.18 -22.33 17.46 33.59 -20.66 17.63 32.89 -21.50 3 0 1000.00 -999 ? >GLU.B 75 20.24 26.51 -21.67 22.19 25.84 -21.18 21.21 26.18 -21.43 2 0 1000.00 -999 ? >GLU^B 76 17.50 26.91 -16.06 18.61 25.37 -15.10 18.05 26.14 -15.58 2 0 1000.00 -999 ? >ALA^B 77 16.91 31.16 -15.32 15.88 32.27 -15.48 16.39 31.71 -15.40 2 0 1000.00 -999 ? >LYS^B 78 17.76 30.38 -11.72 21.30 25.72 -13.18 19.53 28.05 -12.45 2 0 1000.00 -999 ? >ALA^B 79 16.99 32.23 -8.50 15.68 32.24 -7.75 16.33 32.24 -8.13 2 0 1000.00 -999 ? >GLY^B 80 20.09 32.43 -6.33 19.52 33.04 -6.19 19.81 32.73 -6.26 1 0 1000.00 -999 ? >ASP^B 81 22.42 33.62 -2.28 22.56 34.49 -0.35 22.49 34.06 -1.31 2 0 1000.00 -999 ? >ILE.B 82 19.24 38.33 -1.82 18.56 39.15 -1.17 18.90 38.74 -1.49 3 0 1000.00 -999 ? >SER~B 83 24.02 38.40 -2.48 26.33 37.97 -1.84 25.17 38.19 -2.16 2 0 1000.00 -999 ? >PRO~B 84 24.92 40.63 -6.07 25.05 38.50 -5.44 24.99 39.57 -5.75 3 0 1000.00 -999 ? >LEU~B 85 29.67 37.76 -3.88 31.21 39.16 -4.53 30.44 38.46 -4.21 3 0 1000.00 -999 ? >LEU~B 86 26.37 34.22 -1.50 27.38 34.55 0.40 26.88 34.39 -0.55 3 0 1000.00 -999 ? >ALA~B 87 24.80 33.38 -5.69 23.86 34.37 -6.37 24.33 33.87 -6.03 2 0 1000.00 -999 ? >ILE~B 88 28.63 34.22 -8.61 29.16 35.19 -9.45 28.90 34.71 -9.03 3 0 1000.00 -999 ? >GLU~B 89 30.94 30.20 -3.62 31.09 30.48 -1.52 31.01 30.34 -2.57 2 0 1000.00 -999 ? >GLU~B 90 26.10 29.18 -2.85 24.59 29.91 -1.56 25.35 29.55 -2.20 2 0 1000.00 -999 ? >GLU~B 91 25.12 29.03 -11.25 23.73 27.41 -11.42 24.42 28.22 -11.33 2 0 1000.00 -999 ? >LEU~B 92 30.78 28.42 -9.67 31.22 30.08 -11.07 31.00 29.25 -10.37 3 0 1000.00 -999 ? >LEU~B 93 29.30 25.11 -5.60 29.92 24.01 -3.81 29.61 24.56 -4.71 3 0 1000.00 -999 ? >ALA~B 94 26.26 23.35 -8.34 24.95 24.14 -8.40 25.60 23.75 -8.37 2 0 1000.00 -999 ? >HIS~B 95 24.90 23.44 -12.53 22.99 22.78 -11.95 23.95 23.11 -12.24 3 0 1000.00 -999 ? >PRO.B 96 31.11 21.22 -10.85 30.48 23.02 -12.05 30.79 22.12 -11.45 3 0 1000.00 -999 ? >GLY.B 97 32.63 23.69 -15.70 31.90 23.97 -15.53 32.26 23.83 -15.62 1 0 1000.00 -999 ? >ALA.B 98 29.28 24.75 -17.18 27.94 24.57 -16.49 28.61 24.66 -16.84 2 0 1000.00 -999 ? >TYR.B 99 28.35 28.96 -16.14 25.84 28.10 -15.31 27.10 28.53 -15.73 3 0 1000.00 -999 ? >GLN.B 100 32.35 30.45 -22.01 32.86 30.59 -24.08 32.61 30.52 -23.05 2 0 1000.00 -999 ? >GLY^B 101 32.43 33.43 -18.34 31.79 32.98 -18.14 32.11 33.21 -18.24 1 0 1000.00 -999 ? >ILE^B 102 30.73 35.99 -14.70 30.69 35.79 -13.32 30.71 35.89 -14.01 3 0 1000.00 -999 ? >VAL^B 103 28.33 38.67 -17.55 27.64 39.07 -19.58 27.99 38.87 -18.56 3 0 1000.00 -999 ? >LEU^B 104 28.65 41.30 -13.56 28.27 42.00 -11.53 28.46 41.65 -12.54 3 0 1000.00 -999 ? >SER^B 105 24.85 43.53 -15.30 22.88 44.25 -16.57 23.87 43.89 -15.94 2 0 1000.00 -999 ? >THR^B 106 24.61 46.35 -12.76 26.67 46.65 -12.13 25.64 46.50 -12.45 2 0 1000.00 -999 ? >LEU.B 107 21.69 49.94 -11.28 19.56 49.53 -10.91 20.63 49.73 -11.10 3 0 1000.00 -999 ? >PRO.B 108 22.83 53.92 -13.56 24.16 52.21 -12.96 23.49 53.07 -13.26 3 0 1000.00 -999 ? >PRO.B 109 28.66 54.30 -11.99 26.82 53.66 -10.86 27.74 53.98 -11.42 3 0 1000.00 -999 ? >GLY.B 110 24.99 56.17 -7.95 24.77 55.40 -8.08 24.88 55.78 -8.02 1 0 1000.00 -999 ? >LEU.B 111 21.15 53.73 -9.23 19.55 55.09 -9.79 20.35 54.41 -9.51 3 0 1000.00 -999 ? >SER~B 112 23.77 50.24 -8.00 25.17 48.42 -8.69 24.47 49.33 -8.34 2 0 1000.00 -999 ? >ARG~B 113 20.24 47.46 -3.19 20.97 44.56 -2.38 20.60 46.01 -2.79 2 0 1000.00 -999 ? >TRP~B 114 23.66 43.81 -6.26 22.63 41.83 -9.51 23.15 42.82 -7.88 3 0 1000.00 -999 ? >LEU~B 115 28.51 49.51 -8.23 28.94 49.25 -10.38 28.72 49.38 -9.31 3 0 1000.00 -999 ? >ARG~B 116 25.50 51.99 -3.08 23.71 51.87 -0.59 24.60 51.93 -1.83 2 0 1000.00 -999 ? >LEU~B 117 28.09 45.04 -2.53 26.46 44.86 -1.07 27.27 44.95 -1.80 3 0 1000.00 -999 ? >ASP~B 118 33.48 46.22 -4.35 33.75 48.32 -3.88 33.61 47.27 -4.11 2 0 1000.00 -999 ? >VAL~B 119 30.61 42.90 -6.73 28.60 42.02 -6.83 29.60 42.46 -6.78 3 0 1000.00 -999 ? >HIS~B 120 32.58 46.53 -9.86 33.12 48.11 -8.60 32.85 47.32 -9.23 3 0 1000.00 -999 ? >THR~B 121 35.79 43.61 -8.59 36.40 45.56 -7.87 36.09 44.59 -8.23 2 0 1000.00 -999 ? >GLN~B 122 35.02 41.74 -3.78 37.00 41.17 -3.18 36.01 41.46 -3.48 2 0 1000.00 -999 ? >ALA~B 123 33.54 38.63 -8.90 32.51 39.11 -9.91 33.03 38.87 -9.41 2 0 1000.00 -999 ? >GLU~B 124 37.60 40.28 -11.70 38.78 42.04 -11.60 38.19 41.16 -11.65 2 0 1000.00 -999 ? >ARG~B 125 36.11 36.42 -4.19 33.90 36.88 -2.13 35.01 36.65 -3.16 2 0 1000.00 -999 ? >PHE~B 126 33.85 33.39 -8.17 32.16 34.44 -6.21 33.01 33.91 -7.19 3 0 1000.00 -999 ? >GLY~B 127 38.65 32.38 -11.67 37.98 32.74 -11.88 38.31 32.56 -11.77 1 0 1000.00 -999 ? >LEU.B 128 34.88 32.79 -14.64 33.99 30.86 -15.06 34.43 31.83 -14.85 3 0 1000.00 -999 ? >PRO.B 129 37.28 34.47 -18.67 36.56 35.42 -16.77 36.92 34.95 -17.72 3 0 1000.00 -999 ? >VAL^B 130 34.12 38.84 -15.98 33.56 39.22 -13.88 33.84 39.03 -14.93 3 0 1000.00 -999 ? >ILE^B 131 31.77 40.72 -19.77 31.70 40.61 -21.19 31.74 40.67 -20.48 3 0 1000.00 -999 ? >HIS^B 132 30.66 45.92 -14.78 29.64 47.45 -13.78 30.15 46.69 -14.28 3 0 1000.00 -999 ? >VAL^B 133 27.72 45.90 -18.21 26.59 44.94 -19.83 27.15 45.42 -19.02 3 0 1000.00 -999 ? >ILE^B 134 27.11 50.40 -16.57 27.91 51.10 -16.00 27.51 50.75 -16.28 3 0 1000.00 -999 ? >ALA.B 135 22.54 49.36 -17.52 21.88 48.01 -17.57 22.21 48.69 -17.54 2 0 1000.00 -999 ? >GLN.B 136 17.92 52.28 -15.27 16.12 52.65 -16.36 17.02 52.47 -15.81 2 0 1000.00 -999 ?