REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 05-AUG-09 3IJT COMPND PUTATIVE UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 SYNONYM: SMU.440; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; SOURCE 3 ORGANISM_TAXID: 1309; SOURCE 4 STRAIN: UA159; SOURCE 5 GENE: SMU.440; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET28A AUTHOR J.NAN,E.BROSTROMER,O.KRISTENSEN,X.-D.SU >ARG.A -2 15.18 58.70 44.56 17.77 58.62 42.90 16.47 58.66 43.73 2 0 1000.00 -999 ? >GLY.A -1 12.49 60.76 50.00 13.18 60.56 49.46 12.84 60.66 49.73 1 0 1000.00 -999 ? >SER.A 0 15.68 61.77 48.22 16.61 59.74 47.24 16.15 60.75 47.73 2 0 1000.00 -999 ? >MET^A 1 17.14 65.24 47.99 16.15 67.31 51.44 16.65 66.27 49.72 2 0 1000.00 -999 ? >LYS^A 2 20.60 66.02 46.62 23.51 62.30 42.87 22.05 64.16 44.74 2 0 1000.00 -999 ? >PHE^A 3 22.37 70.65 48.11 20.35 72.21 49.22 21.36 71.43 48.66 3 0 1000.00 -999 ? >SER^A 4 25.73 68.94 43.69 24.89 66.95 42.53 25.31 67.95 43.11 2 0 1000.00 -999 ? >PHE^A 5 30.34 73.01 43.48 32.05 75.04 42.56 31.19 74.03 43.02 3 0 1000.00 -999 ? >GLU^A 6 30.76 69.59 37.34 29.77 69.19 35.51 30.27 69.39 36.43 2 0 1000.00 -999 ? >LEU^A 7 34.69 72.89 40.03 35.77 74.78 40.23 35.23 73.83 40.13 3 0 1000.00 -999 ? >ALA^A 8 35.92 72.02 35.61 35.56 72.55 34.23 35.74 72.28 34.92 2 0 1000.00 -999 ? >VAL^A 9 39.65 71.68 36.14 40.16 70.39 37.89 39.91 71.03 37.02 3 0 1000.00 -999 ? >ASN.A 10 43.29 72.72 33.28 44.69 72.41 31.71 43.99 72.57 32.49 2 0 1000.00 -999 ? >THR.A 11 44.22 68.12 34.76 44.17 68.45 36.92 44.20 68.29 35.84 2 0 1000.00 -999 ? >LYS~A 12 44.17 64.32 34.46 45.70 65.09 30.10 44.94 64.71 32.28 2 0 1000.00 -999 ? >LYS~A 13 41.63 62.02 36.07 41.43 58.46 31.90 41.53 60.24 33.99 2 0 1000.00 -999 ? >GLU~A 14 45.10 58.22 35.44 44.61 59.28 33.67 44.86 58.75 34.56 2 0 1000.00 -999 ? >ASP~A 15 46.66 63.96 38.53 48.41 63.40 37.43 47.54 63.68 37.98 2 0 1000.00 -999 ? >ALA~A 16 42.60 63.67 40.67 41.31 63.97 39.92 41.95 63.82 40.29 2 0 1000.00 -999 ? >TRP~A 17 42.71 56.52 41.84 38.91 56.39 42.84 40.81 56.46 42.34 3 0 1000.00 -999 ? >THR~A 18 45.37 60.38 43.91 47.48 60.72 43.54 46.43 60.55 43.72 2 0 1000.00 -999 ? >TYR~A 19 44.73 64.97 45.63 47.10 66.26 44.93 45.91 65.62 45.28 3 0 1000.00 -999 ? >TYR~A 20 38.92 61.41 44.86 37.46 63.50 43.76 38.19 62.46 44.31 3 0 1000.00 -999 ? >SER~A 21 42.12 57.15 46.95 43.71 56.84 45.15 42.91 56.99 46.05 2 0 1000.00 -999 ? >GLN~A 22 46.87 58.10 48.01 47.52 56.16 48.61 47.20 57.13 48.31 2 0 1000.00 -999 ? >VAL~A 23 42.85 58.95 52.68 41.67 57.90 54.18 42.26 58.42 53.43 3 0 1000.00 -999 ? >ASN~A 24 47.34 59.79 54.51 48.16 58.70 52.85 47.75 59.24 53.68 2 0 1000.00 -999 ? >GLN~A 25 47.63 62.30 50.20 48.65 62.49 48.36 48.14 62.39 49.28 2 0 1000.00 -999 ? >TRP~A 26 41.18 61.89 51.09 37.89 60.20 52.41 39.53 61.04 51.75 3 0 1000.00 -999 ? >PHE~A 27 44.63 66.07 56.65 44.22 64.43 58.86 44.42 65.25 57.76 3 0 1000.00 -999 ? >VAL~A 28 44.60 69.01 51.40 45.75 67.76 49.98 45.18 68.39 50.69 3 0 1000.00 -999 ? >TRP~A 29 41.52 66.19 48.81 37.88 64.79 49.36 39.70 65.49 49.09 3 0 1000.00 -999 ? >GLU.A 30 37.27 66.68 54.64 35.64 66.35 53.31 36.46 66.51 53.98 2 0 1000.00 -999 ? >GLY.A 31 38.30 71.58 55.13 38.10 70.78 55.35 38.20 71.18 55.24 1 0 1000.00 -999 ? >ASP.A 32 37.15 71.43 59.28 36.68 73.47 59.13 36.92 72.45 59.21 2 0 1000.00 -999 ? >LEU^A 33 40.24 66.72 57.45 39.85 64.58 57.19 40.04 65.65 57.32 3 0 1000.00 -999 ? >GLU^A 34 41.55 66.86 64.51 40.43 66.97 66.32 40.99 66.92 65.41 2 0 1000.00 -999 ? >GLN^A 35 40.84 61.75 63.69 40.89 61.24 65.76 40.87 61.49 64.72 2 0 1000.00 -999 ? >ILE^A 36 41.41 60.77 57.74 40.98 60.42 57.13 41.19 60.59 57.44 3 0 1000.00 -999 ? >SER^A 37 41.83 56.42 59.01 40.96 55.76 61.19 41.40 56.09 60.10 2 0 1000.00 -999 ? >LEU^A 38 40.96 53.71 55.43 39.54 53.58 53.78 40.25 53.64 54.61 3 0 1000.00 -999 ? >GLU.A 39 38.90 49.58 59.99 37.02 48.81 60.62 37.96 49.19 60.31 2 0 1000.00 -999 ? >GLY.A 40 42.21 48.50 54.84 42.05 49.28 54.71 42.13 48.89 54.77 1 0 1000.00 -999 ? >GLU.A 41 43.71 47.02 50.21 45.49 47.96 49.56 44.60 47.49 49.88 2 0 1000.00 -999 ? >PHE.A 42 40.21 54.29 48.61 38.43 56.41 48.26 39.32 55.35 48.43 3 0 1000.00 -999 ? >THR.A 43 37.82 49.71 47.87 38.88 47.85 48.21 38.35 48.78 48.04 2 0 1000.00 -999 ? >THR.A 44 34.04 49.34 47.75 32.59 49.01 46.18 33.32 49.17 46.97 2 0 1000.00 -999 ? >GLY.A 45 32.87 48.29 51.22 33.48 48.78 51.22 33.17 48.53 51.22 1 0 1000.00 -999 ? >GLN.A 46 38.30 49.88 53.79 38.76 47.88 54.35 38.53 48.88 54.07 2 0 1000.00 -999 ? >LYS^A 47 35.11 51.03 56.68 33.66 48.40 61.91 34.38 49.71 59.29 2 0 1000.00 -999 ? >GLY^A 48 37.02 53.95 58.19 36.23 53.96 58.44 36.62 53.95 58.32 1 0 1000.00 -999 ? >LYS^A 49 36.94 56.65 60.86 34.71 52.72 61.94 35.82 54.68 61.40 2 0 1000.00 -999 ? >MET^A 50 37.03 60.41 60.30 35.48 62.34 56.93 36.26 61.38 58.61 2 0 1000.00 -999 ? >LYS^A 51 36.99 63.48 62.56 37.24 66.37 67.14 37.11 64.92 64.85 2 0 1000.00 -999 ? >MET^A 52 36.51 67.18 61.83 35.63 66.59 58.60 36.07 66.89 60.22 2 0 1000.00 -999 ? >GLU.A 53 39.78 71.02 63.13 41.33 70.38 64.44 40.56 70.70 63.79 2 0 1000.00 -999 ? >ASP.A 54 35.17 71.84 67.16 36.82 73.04 67.72 36.00 72.44 67.44 2 0 1000.00 -999 ? >MET.A 55 33.27 67.41 66.24 30.80 69.36 64.80 32.04 68.39 65.52 2 0 1000.00 -999 ? >PRO.A 56 30.66 64.53 68.01 32.74 64.49 67.18 31.70 64.51 67.59 3 0 1000.00 -999 ? >GLU.A 57 35.46 59.06 66.17 37.03 57.66 66.18 36.25 58.36 66.17 2 0 1000.00 -999 ? >LEU^A 58 31.65 60.50 61.81 29.48 60.41 61.73 30.56 60.46 61.77 3 0 1000.00 -999 ? >ALA^A 59 32.38 56.04 61.16 31.77 54.77 61.76 32.08 55.40 61.46 2 0 1000.00 -999 ? >PHE^A 60 33.99 57.05 56.36 36.73 57.03 55.82 35.36 57.04 56.09 3 0 1000.00 -999 ? >THR^A 61 31.78 53.18 54.74 30.75 51.34 55.06 31.27 52.26 54.90 2 0 1000.00 -999 ? >LEU^A 62 34.45 52.95 50.71 36.13 54.33 50.92 35.29 53.64 50.82 3 0 1000.00 -999 ? >VAL.A 63 30.03 52.77 48.96 27.98 53.44 49.11 29.01 53.11 49.03 3 0 1000.00 -999 ? >GLU.A 64 29.92 52.68 43.06 28.66 53.83 41.83 29.29 53.25 42.44 2 0 1000.00 -999 ? >VAL.A 65 34.81 52.91 44.57 36.45 52.87 45.99 35.63 52.89 45.28 3 0 1000.00 -999 ? >ARG.A 66 32.32 52.29 38.93 30.25 54.44 38.23 31.29 53.37 38.58 2 0 1000.00 -999 ? >GLU.A 67 41.59 53.42 39.38 43.26 52.15 39.47 42.43 52.78 39.43 2 0 1000.00 -999 ? >ASN.A 68 40.44 56.55 36.97 42.48 56.09 37.32 41.46 56.32 37.14 2 0 1000.00 -999 ? >GLN.A 69 35.58 56.18 36.19 34.14 54.75 35.53 34.86 55.47 35.86 2 0 1000.00 -999 ? >CYH^A 70 34.22 58.00 41.51 32.19 56.18 40.80 33.21 57.09 41.16 2 0 1000.00 -999 ? >PHE^A 71 35.58 58.16 46.83 36.05 60.26 48.56 35.82 59.21 47.70 3 0 1000.00 -999 ? >SER^A 72 31.17 57.53 47.65 29.55 57.56 45.87 30.36 57.55 46.76 2 0 1000.00 -999 ? >ASP^A 73 32.21 58.06 52.17 32.02 60.15 52.33 32.12 59.11 52.25 2 0 1000.00 -999 ? >LEU^A 74 27.46 55.39 53.55 25.37 55.01 53.20 26.42 55.20 53.38 3 0 1000.00 -999 ? >THR^A 75 27.87 58.19 57.24 28.98 60.04 56.98 28.43 59.12 57.11 2 0 1000.00 -999 ? >ALA^A 76 25.07 57.84 59.77 24.93 56.72 60.78 25.00 57.28 60.28 2 0 1000.00 -999 ? >THR^A 77 23.55 61.09 61.04 23.59 62.22 59.20 23.57 61.65 60.12 2 0 1000.00 -999 ? >PRO.A 78 21.93 63.98 63.91 21.20 62.18 62.77 21.56 63.08 63.34 3 0 1000.00 -999 ? >PHE.A 79 18.52 64.89 59.62 17.98 67.14 61.15 18.25 66.01 60.39 3 0 1000.00 -999 ? >GLY^A 80 19.74 58.88 58.64 20.30 59.52 58.64 20.02 59.20 58.64 1 0 1000.00 -999 ? >ASN^A 81 22.58 56.52 55.60 23.02 55.04 57.10 22.80 55.78 56.35 2 0 1000.00 -999 ? >VAL^A 82 24.17 60.76 54.38 24.63 62.82 54.92 24.40 61.79 54.65 3 0 1000.00 -999 ? >LEU^A 83 24.93 58.93 50.02 25.65 57.57 48.48 25.29 58.25 49.25 3 0 1000.00 -999 ? >PHE^A 84 30.17 63.64 50.63 31.01 66.24 50.06 30.59 64.94 50.34 3 0 1000.00 -999 ? >GLU^A 85 27.62 60.10 45.56 25.85 60.12 44.41 26.74 60.11 44.98 2 0 1000.00 -999 ? >HIS^A 86 33.85 62.30 46.67 33.61 62.54 48.74 33.73 62.42 47.71 3 0 1000.00 -999 ? >GLU^A 87 30.42 61.52 40.65 28.57 61.96 39.74 29.49 61.74 40.19 2 0 1000.00 -999 ? >ILE^A 88 37.00 62.09 38.08 38.25 61.95 38.50 37.62 62.02 38.29 3 0 1000.00 -999 ? >LEU^A 89 32.71 64.39 34.62 31.52 63.80 36.34 32.12 64.10 35.48 3 0 1000.00 -999 ? >GLU^A 90 37.22 61.91 31.53 38.51 60.64 30.45 37.87 61.27 30.99 2 0 1000.00 -999 ? >ASN.A 91 34.85 68.37 29.84 33.94 68.45 31.77 34.39 68.41 30.81 2 0 1000.00 -999 ? >PRO.A 92 32.69 67.15 25.57 34.87 67.09 26.15 33.78 67.12 25.86 3 0 1000.00 -999 ? >ASP.A 93 37.11 71.44 26.09 37.14 71.65 28.21 37.12 71.54 27.15 2 0 1000.00 -999 ? >GLY.A 94 40.10 67.92 27.42 39.55 68.24 27.90 39.82 68.08 27.66 1 0 1000.00 -999 ? >THR.A 95 39.53 69.13 30.98 38.48 71.04 30.98 39.01 70.08 30.98 2 0 1000.00 -999 ? >ILE^A 96 38.73 66.01 34.62 39.95 65.47 35.26 39.34 65.74 34.94 3 0 1000.00 -999 ? >SER^A 97 35.21 68.10 35.90 33.65 69.47 34.66 34.43 68.78 35.28 2 0 1000.00 -999 ? >LEU^A 98 36.02 67.83 40.61 38.09 67.26 40.63 37.06 67.54 40.62 3 0 1000.00 -999 ? >ARG^A 99 27.87 66.50 39.43 27.35 64.71 36.99 27.61 65.61 38.21 2 0 1000.00 -999 ? >HIS^A 100 33.22 66.84 45.50 35.28 66.43 45.46 34.25 66.63 45.48 3 0 1000.00 -999 ? >SER^A 101 27.34 65.72 45.93 26.77 65.49 43.61 27.06 65.61 44.77 2 0 1000.00 -999 ? >VAL^A 102 25.68 65.30 49.31 26.48 67.02 50.38 26.08 66.16 49.84 3 0 1000.00 -999 ? >SER^A 103 22.30 63.64 49.70 22.60 61.67 48.30 22.45 62.65 49.00 2 0 1000.00 -999 ? >LEU^A 104 19.07 63.27 53.25 19.50 64.36 55.08 19.28 63.81 54.17 3 0 1000.00 -999 ? >THR.A 105 18.98 58.80 51.51 19.73 56.87 52.16 19.36 57.84 51.84 2 0 1000.00 -999 ? >ASP.A 106 14.80 58.28 52.69 15.63 57.31 54.40 15.22 57.80 53.54 2 0 1000.00 -999 ? >SER.A 107 13.06 61.88 54.49 13.34 63.62 56.16 13.20 62.75 55.32 2 0 1000.00 -999 ? >ASP.A 108 8.35 63.12 54.47 7.41 61.60 53.35 7.88 62.36 53.91 2 0 1000.00 -999 ? >THR.A 109 11.11 66.96 53.05 10.45 67.69 51.13 10.78 67.33 52.09 2 0 1000.00 -999 ? >THR~A 110 11.73 67.99 56.65 12.22 66.67 58.28 11.97 67.33 57.47 2 0 1000.00 -999 ? >GLU~A 111 11.40 72.29 59.48 10.48 70.40 59.86 10.94 71.34 59.67 2 0 1000.00 -999 ? >GLU~A 112 14.46 71.12 61.59 14.60 70.63 63.64 14.53 70.87 62.62 2 0 1000.00 -999 ? >ALA~A 113 16.41 67.88 56.80 15.48 66.91 56.09 15.94 67.40 56.44 2 0 1000.00 -999 ? >LEU~A 114 15.87 71.21 53.37 16.01 71.93 51.33 15.94 71.57 52.35 3 0 1000.00 -999 ? >ALA~A 115 18.61 72.79 56.43 17.94 73.39 57.65 18.28 73.09 57.04 2 0 1000.00 -999 ? >PHE~A 116 21.47 67.73 58.57 23.47 66.18 59.74 22.47 66.96 59.16 3 0 1000.00 -999 ? >LEU~A 117 21.17 68.70 52.73 21.54 66.78 51.80 21.35 67.74 52.26 3 0 1000.00 -999 ? >LYS~A 118 22.60 72.86 53.19 19.30 76.94 50.62 20.95 74.90 51.91 2 0 1000.00 -999 ? >GLN~A 119 25.81 73.40 58.52 26.54 75.33 57.91 26.17 74.37 58.22 2 0 1000.00 -999 ? >ILE~A 120 26.46 68.55 54.87 26.42 67.16 55.08 26.44 67.86 54.98 3 0 1000.00 -999 ? >PHE~A 121 26.07 71.46 49.15 26.62 72.00 46.46 26.35 71.73 47.80 3 0 1000.00 -999 ? >ALA~A 122 28.12 74.73 52.44 27.75 75.45 53.73 27.93 75.09 53.09 2 0 1000.00 -999 ? >ASP~A 123 32.39 73.09 53.79 31.56 73.79 55.62 31.98 73.44 54.70 2 0 1000.00 -999 ? >VAL~A 124 31.74 71.69 49.41 30.50 70.03 48.74 31.12 70.86 49.08 3 0 1000.00 -999 ? >PRO~A 125 30.21 75.13 47.14 32.15 74.00 47.31 31.18 74.57 47.22 3 0 1000.00 -999 ? >GLU~A 126 36.91 76.65 50.55 37.22 76.62 52.65 37.06 76.63 51.60 2 0 1000.00 -999 ? >SER~A 127 36.88 71.98 48.96 36.79 69.66 49.67 36.84 70.82 49.31 2 0 1000.00 -999 ? >VAL~A 128 36.38 71.45 45.20 34.71 70.69 44.01 35.54 71.07 44.61 3 0 1000.00 -999 ? >GLY~A 129 38.11 74.78 44.63 38.38 74.09 45.00 38.25 74.43 44.81 1 0 1000.00 -999 ? >LYS~A 130 41.16 73.63 46.60 40.40 74.73 52.79 40.78 74.18 49.69 2 0 1000.00 -999 ? >LEU~A 131 40.28 69.43 44.39 40.22 67.42 45.14 40.25 68.42 44.76 3 0 1000.00 -999 ? >LYS~A 132 41.33 72.40 41.37 40.63 76.55 37.96 40.98 74.48 39.67 2 0 1000.00 -999 ? >GLN~A 133 44.16 75.53 44.92 44.27 77.26 46.17 44.21 76.39 45.54 2 0 1000.00 -999 ? >ILE~A 134 45.89 70.92 44.87 46.13 70.39 46.21 46.01 70.66 45.54 3 0 1000.00 -999 ? >LEU~A 135 44.33 69.19 40.13 43.68 67.22 40.83 44.00 68.20 40.48 3 0 1000.00 -999 ? >GLU~A 136 44.16 73.42 37.30 42.74 74.94 36.90 43.45 74.18 37.10 2 0 1000.00 -999 ? >THR.A 137 49.82 73.34 39.90 50.72 73.49 41.85 50.27 73.42 40.88 2 0 1000.00 -999 ? >GLN.B -5 26.82 73.31 27.52 24.81 73.83 27.04 25.81 73.57 27.28 2 0 1000.00 -999 ? >MET.B -4 30.74 71.97 30.81 28.93 73.00 33.48 29.84 72.49 32.14 2 0 1000.00 -999 ? >GLY.B -3 34.39 72.76 30.03 34.11 73.26 30.67 34.25 73.01 30.35 1 0 1000.00 -999 ? >ARG.B -2 40.97 76.07 30.17 43.22 77.07 32.03 42.09 76.57 31.10 2 0 1000.00 -999 ? >GLY.B -1 36.17 77.73 33.50 35.73 77.08 33.47 35.95 77.41 33.49 1 0 1000.00 -999 ? >SER^B 0 32.66 76.49 34.18 32.19 74.39 33.05 32.43 75.44 33.62 2 0 1000.00 -999 ? >MET^B 1 30.99 75.93 37.57 32.28 79.29 39.70 31.64 77.61 38.64 2 0 1000.00 -999 ? >LYS^B 2 27.56 74.56 38.32 24.81 70.47 34.42 26.18 72.52 36.37 2 0 1000.00 -999 ? >PHE^B 3 25.90 75.98 42.91 27.96 77.30 44.28 26.93 76.64 43.59 3 0 1000.00 -999 ? >SER^B 4 22.54 71.40 41.31 23.34 70.28 39.29 22.94 70.84 40.30 2 0 1000.00 -999 ? >PHE^B 5 18.10 71.22 45.48 16.46 70.27 47.52 17.28 70.75 46.50 3 0 1000.00 -999 ? >GLU^B 6 17.41 65.22 41.87 18.48 63.55 41.16 17.94 64.38 41.52 2 0 1000.00 -999 ? >LEU^B 7 13.60 67.67 45.25 12.66 68.04 47.18 13.13 67.86 46.21 3 0 1000.00 -999 ? >ALA^B 8 12.31 63.27 44.40 12.59 61.95 45.10 12.45 62.61 44.75 2 0 1000.00 -999 ? >VAL^B 9 8.62 64.03 43.85 8.70 65.84 42.61 8.66 64.93 43.23 3 0 1000.00 -999 ? >ASN.B 10 5.05 61.18 45.27 3.59 59.67 44.95 4.32 60.42 45.11 2 0 1000.00 -999 ? >THR.B 11 4.18 62.69 40.66 3.53 64.77 40.77 3.86 63.73 40.72 2 0 1000.00 -999 ? >LYS~B 12 4.09 62.28 36.89 0.04 58.26 35.70 2.06 60.26 36.29 2 0 1000.00 -999 ? >LYS~B 13 6.25 64.06 34.30 5.74 60.25 30.34 6.00 62.15 32.32 2 0 1000.00 -999 ? >GLU~B 14 2.66 63.83 30.60 3.50 62.05 31.38 3.08 62.94 30.99 2 0 1000.00 -999 ? >ASP~B 15 1.55 66.67 36.66 0.09 65.21 36.23 0.82 65.94 36.45 2 0 1000.00 -999 ? >ALA~B 16 5.45 68.76 36.34 6.71 67.95 36.59 6.08 68.36 36.46 2 0 1000.00 -999 ? >TRP~B 17 5.39 70.06 29.27 9.14 71.14 28.75 7.26 70.60 29.01 3 0 1000.00 -999 ? >THR~B 18 2.84 72.12 32.91 1.10 71.16 33.84 1.97 71.64 33.38 2 0 1000.00 -999 ? >TYR~B 19 3.49 73.64 37.78 1.17 73.15 39.24 2.33 73.40 38.51 3 0 1000.00 -999 ? >TYR~B 20 9.33 73.04 34.09 10.81 71.94 36.19 10.07 72.49 35.14 3 0 1000.00 -999 ? >SER~B 21 6.09 75.17 29.83 4.35 73.47 29.78 5.22 74.32 29.80 2 0 1000.00 -999 ? >GLN~B 22 1.50 76.19 30.74 -0.42 75.61 31.46 0.54 75.90 31.10 2 0 1000.00 -999 ? >VAL.B 23 5.45 80.90 31.76 6.45 82.52 30.73 5.95 81.71 31.25 3 0 1000.00 -999 ? >ASN.B 24 1.10 82.66 33.07 1.14 84.01 31.41 1.12 83.33 32.24 2 0 1000.00 -999 ? >GLN~B 25 1.17 77.66 35.23 -0.38 77.97 36.68 0.40 77.81 35.96 2 0 1000.00 -999 ? >TRP~B 26 7.24 79.21 34.69 10.42 80.67 32.90 8.83 79.94 33.80 3 0 1000.00 -999 ? >PHE~B 27 3.61 84.58 38.95 3.98 86.79 37.32 3.80 85.69 38.14 3 0 1000.00 -999 ? >VAL~B 28 3.85 79.33 41.83 2.90 77.84 40.52 3.37 78.58 41.18 3 0 1000.00 -999 ? >TRP~B 29 6.94 76.93 39.02 10.50 77.49 37.46 8.72 77.21 38.24 3 0 1000.00 -999 ? >GLU~B 30 10.41 81.20 39.07 12.56 81.13 39.06 11.49 81.16 39.07 2 0 1000.00 -999 ? >GLY.B 31 9.24 83.20 44.91 9.50 83.59 44.28 9.37 83.40 44.60 1 0 1000.00 -999 ? >ASP.B 32 11.87 87.14 44.24 12.55 86.87 46.22 12.21 87.01 45.23 2 0 1000.00 -999 ? >LEU^B 33 8.24 85.59 39.81 8.52 85.40 37.65 8.38 85.49 38.73 3 0 1000.00 -999 ? >GLU^B 34 7.73 91.84 41.32 8.76 93.67 41.46 8.24 92.75 41.39 2 0 1000.00 -999 ? >GLN^B 35 5.99 92.41 36.07 6.98 94.30 35.96 6.48 93.36 36.02 2 0 1000.00 -999 ? >ILE^B 36 7.04 85.97 33.96 6.99 85.06 32.97 7.02 85.52 33.47 3 0 1000.00 -999 ? >SER^B 37 6.55 87.10 29.46 7.27 89.41 29.18 6.91 88.25 29.32 2 0 1000.00 -999 ? >LEU^B 38 7.58 83.58 26.66 9.04 81.99 26.29 8.31 82.78 26.48 3 0 1000.00 -999 ? >GLU.B 39 9.42 88.02 22.56 11.03 88.67 21.38 10.23 88.35 21.97 2 0 1000.00 -999 ? >GLY.B 40 5.68 83.24 21.68 5.99 83.04 22.42 5.84 83.14 22.05 1 0 1000.00 -999 ? >GLU.B 41 3.71 77.74 21.43 2.15 78.01 20.06 2.93 77.88 20.75 2 0 1000.00 -999 ? >PHE.B 42 7.81 76.76 27.06 9.67 76.61 29.11 8.74 76.69 28.09 3 0 1000.00 -999 ? >THR.B 43 9.91 76.26 22.16 8.62 76.63 20.45 9.27 76.44 21.31 2 0 1000.00 -999 ? >THR.B 44 13.71 76.20 21.77 15.07 74.52 21.70 14.39 75.36 21.74 2 0 1000.00 -999 ? >GLY.B 45 15.02 79.63 20.76 14.43 79.63 21.32 14.73 79.63 21.04 1 0 1000.00 -999 ? >GLN.B 46 9.65 82.05 22.68 8.87 82.39 20.72 9.26 82.22 21.70 2 0 1000.00 -999 ? >LYS^B 47 12.99 84.98 23.84 14.96 89.59 21.34 13.98 87.29 22.59 2 0 1000.00 -999 ? >GLY^B 48 11.26 86.45 26.90 12.04 86.73 26.89 11.65 86.59 26.89 1 0 1000.00 -999 ? >LYS^B 49 11.49 88.84 29.84 14.54 92.75 26.89 13.01 90.79 28.36 2 0 1000.00 -999 ? >MET^B 50 11.00 88.67 33.58 13.34 85.33 34.38 12.17 87.00 33.98 2 0 1000.00 -999 ? >LYS^B 51 11.35 90.88 36.60 11.21 94.93 39.83 11.28 92.91 38.21 2 0 1000.00 -999 ? >MET^B 52 12.10 89.89 40.18 12.73 86.55 39.31 12.42 88.22 39.75 2 0 1000.00 -999 ? >GLU.B 53 10.09 91.57 45.63 8.17 90.84 45.06 9.13 91.21 45.35 2 0 1000.00 -999 ? >ASP.B 54 14.43 94.46 44.99 13.22 94.98 46.61 13.82 94.72 45.80 2 0 1000.00 -999 ? >MET.B 55 15.54 93.97 40.37 18.51 92.31 41.34 17.03 93.14 40.85 2 0 1000.00 -999 ? >PRO.B 56 17.59 96.15 37.28 15.58 95.16 37.48 16.59 95.66 37.38 3 0 1000.00 -999 ? >GLU.B 57 11.98 93.09 32.15 10.90 94.01 30.61 11.44 93.55 31.38 2 0 1000.00 -999 ? >LEU^B 58 16.40 89.91 33.51 18.49 89.28 33.59 17.44 89.59 33.55 3 0 1000.00 -999 ? >ALA^B 59 15.96 89.39 28.93 16.61 90.04 27.73 16.28 89.71 28.33 2 0 1000.00 -999 ? >PHE^B 60 14.35 84.51 29.83 11.67 83.73 29.75 13.01 84.12 29.79 3 0 1000.00 -999 ? >THR^B 61 16.34 82.93 25.92 17.41 83.24 24.06 16.87 83.08 24.99 2 0 1000.00 -999 ? >LEU^B 62 13.69 78.88 25.48 11.92 79.17 26.74 12.81 79.03 26.11 3 0 1000.00 -999 ? >VAL^B 63 18.19 77.45 24.70 19.71 78.04 26.13 18.95 77.74 25.41 3 0 1000.00 -999 ? >GLU^B 64 17.60 71.56 25.68 19.20 70.35 26.34 18.40 70.95 26.01 2 0 1000.00 -999 ? >VAL^B 65 13.36 72.47 25.32 11.70 73.90 25.38 12.53 73.18 25.35 3 0 1000.00 -999 ? >ARG^B 66 15.24 66.69 24.44 17.95 67.80 25.32 16.60 67.25 24.88 2 0 1000.00 -999 ? >GLU.B 67 6.26 67.28 26.20 4.60 67.68 24.92 5.43 67.48 25.56 2 0 1000.00 -999 ? >ASN.B 68 7.28 65.98 29.97 5.63 65.46 28.70 6.45 65.72 29.33 2 0 1000.00 -999 ? >GLN.B 69 12.47 64.26 28.27 13.40 63.96 26.37 12.93 64.11 27.32 2 0 1000.00 -999 ? >CYH^B 70 13.82 69.43 30.45 15.78 68.87 28.60 14.80 69.15 29.52 2 0 1000.00 -999 ? >PHE^B 71 12.57 74.80 30.62 12.16 76.55 32.77 12.36 75.67 31.70 3 0 1000.00 -999 ? >SER^B 72 16.97 75.60 29.89 18.59 73.81 30.22 17.78 74.70 30.06 2 0 1000.00 -999 ? >ASP^B 73 16.08 80.16 30.19 16.28 80.73 32.24 16.18 80.45 31.21 2 0 1000.00 -999 ? >LEU^B 74 20.94 81.65 28.00 23.05 81.38 27.62 21.99 81.52 27.81 3 0 1000.00 -999 ? >THR^B 75 20.50 85.27 30.78 19.42 85.04 32.64 19.96 85.16 31.71 2 0 1000.00 -999 ? >ALA^B 76 23.33 87.77 30.49 23.47 88.72 29.32 23.40 88.25 29.90 2 0 1000.00 -999 ? >THR^B 77 24.96 88.96 33.71 24.82 87.07 34.76 24.89 88.01 34.23 2 0 1000.00 -999 ? >PRO.B 78 26.62 91.90 36.41 27.44 90.53 34.82 27.03 91.22 35.61 3 0 1000.00 -999 ? >PHE.B 79 30.23 87.39 37.35 31.03 88.86 39.58 30.63 88.13 38.47 3 0 1000.00 -999 ? >GLY^B 80 28.91 86.29 31.37 28.36 86.39 32.02 28.64 86.34 31.69 1 0 1000.00 -999 ? >ASN^B 81 25.61 83.55 29.25 25.57 85.06 27.75 25.59 84.30 28.50 2 0 1000.00 -999 ? >VAL^B 82 24.21 82.16 33.35 23.89 82.64 35.45 24.05 82.40 34.40 3 0 1000.00 -999 ? >LEU^B 83 23.24 77.93 31.44 22.54 76.47 29.97 22.89 77.20 30.71 3 0 1000.00 -999 ? >PHE^B 84 18.76 79.95 35.27 19.55 82.43 36.32 19.15 81.19 35.80 3 0 1000.00 -999 ? >GLU^B 85 20.66 73.38 32.53 22.32 72.11 32.50 21.49 72.74 32.52 2 0 1000.00 -999 ? >HIS^B 86 14.41 74.67 34.85 14.80 76.73 34.91 14.60 75.70 34.88 3 0 1000.00 -999 ? >GLU^B 87 17.74 68.57 33.72 19.66 67.75 34.02 18.70 68.16 33.87 2 0 1000.00 -999 ? >ILE^B 88 11.15 66.11 34.35 9.72 66.42 34.35 10.44 66.27 34.35 3 0 1000.00 -999 ? >LEU^B 89 15.31 62.54 36.34 17.15 63.60 35.86 16.23 63.07 36.10 3 0 1000.00 -999 ? >GLU^B 90 10.52 59.52 33.74 8.85 58.58 32.83 9.68 59.05 33.28 2 0 1000.00 -999 ? >ASN.B 91 12.80 57.73 40.36 14.06 59.42 40.71 13.43 58.57 40.53 2 0 1000.00 -999 ? >PRO.B 92 15.31 53.81 39.11 13.08 54.11 39.05 14.20 53.96 39.08 3 0 1000.00 -999 ? >ASP.B 93 10.65 53.60 43.27 11.13 55.62 43.75 10.89 54.61 43.51 2 0 1000.00 -999 ? >GLY.B 94 7.87 55.32 39.57 8.48 55.71 39.97 8.18 55.51 39.77 1 0 1000.00 -999 ? >THR.B 95 8.50 58.57 41.45 9.63 59.29 43.17 9.07 58.93 42.31 2 0 1000.00 -999 ? >ILE^B 96 9.46 62.30 38.51 8.39 62.97 37.92 8.93 62.63 38.21 3 0 1000.00 -999 ? >SER^B 97 13.01 63.79 40.37 14.64 62.55 41.67 13.82 63.17 41.02 2 0 1000.00 -999 ? >LEU^B 98 12.15 68.46 40.02 10.18 68.54 39.07 11.17 68.50 39.55 3 0 1000.00 -999 ? >ARG^B 99 20.19 67.65 37.76 20.73 64.73 36.94 20.46 66.19 37.35 2 0 1000.00 -999 ? >HIS^B 100 15.10 73.55 39.33 13.07 73.71 38.84 14.08 73.63 39.09 3 0 1000.00 -999 ? >SER^B 101 20.97 73.76 38.10 21.55 71.42 37.84 21.26 72.59 37.97 2 0 1000.00 -999 ? >VAL^B 102 22.74 77.05 37.47 21.94 78.21 39.16 22.34 77.63 38.32 3 0 1000.00 -999 ? >SER^B 103 26.10 77.46 35.81 25.36 76.04 34.00 25.73 76.75 34.90 2 0 1000.00 -999 ? >LEU^B 104 28.41 81.39 35.16 29.72 82.17 36.75 29.07 81.78 35.96 3 0 1000.00 -999 ? >THR^B 105 31.95 80.33 32.84 32.42 79.52 30.90 32.18 79.93 31.87 2 0 1000.00 -999 ? >ASP.B 106 34.47 82.57 36.10 35.60 84.26 36.73 35.03 83.41 36.41 2 0 1000.00 -999 ? >SER.B 107 38.25 81.34 33.27 38.19 81.80 30.88 38.22 81.57 32.08 2 0 1000.00 -999 ? >ASP.B 108 39.57 84.31 36.82 40.23 85.55 35.27 39.90 84.93 36.04 2 0 1000.00 -999 ? >THR.B 109 37.47 80.91 38.92 37.68 78.74 39.17 37.57 79.82 39.04 2 0 1000.00 -999 ? >THR~B 110 37.29 84.01 41.14 37.10 85.68 39.80 37.20 84.85 40.47 2 0 1000.00 -999 ? >GLU~B 111 34.85 85.57 46.61 33.36 84.22 47.37 34.11 84.90 46.99 2 0 1000.00 -999 ? >GLU~B 112 34.40 89.35 42.72 36.14 88.82 43.80 35.27 89.08 43.26 2 0 1000.00 -999 ? >ALA~B 113 31.98 84.61 40.17 32.78 84.00 39.03 32.38 84.31 39.60 2 0 1000.00 -999 ? >LEU~B 114 32.69 81.32 43.67 32.24 79.47 44.76 32.46 80.40 44.22 3 0 1000.00 -999 ? >ALA~B 115 29.74 84.07 45.27 30.34 85.26 46.01 30.04 84.66 45.64 2 0 1000.00 -999 ? >PHE~B 116 27.03 86.56 40.23 25.08 87.41 38.43 26.05 86.98 39.33 3 0 1000.00 -999 ? >LEU~B 117 27.47 80.89 40.77 26.70 79.49 39.28 27.08 80.19 40.03 3 0 1000.00 -999 ? >LYS~B 118 26.01 80.87 44.95 30.24 79.13 48.35 28.13 80.00 46.65 2 0 1000.00 -999 ? >GLN~B 119 22.82 86.20 45.44 21.71 85.77 47.22 22.26 85.98 46.33 2 0 1000.00 -999 ? >ILE~B 120 21.91 82.79 41.03 21.71 83.19 39.62 21.81 82.99 40.33 3 0 1000.00 -999 ? >PHE~B 121 22.31 76.85 43.92 21.74 74.21 44.62 22.03 75.53 44.27 3 0 1000.00 -999 ? >ALA~B 122 20.51 80.16 47.21 20.91 81.47 47.90 20.71 80.82 47.55 2 0 1000.00 -999 ? >ASP~B 123 15.87 81.30 46.92 16.32 82.51 45.28 16.09 81.91 46.10 2 0 1000.00 -999 ? >VAL~B 124 16.66 77.30 44.29 17.85 76.88 42.53 17.26 77.09 43.41 3 0 1000.00 -999 ? >PRO~B 125 18.30 74.93 47.60 16.38 75.07 46.46 17.34 75.00 47.03 3 0 1000.00 -999 ? >GLU~B 126 12.51 78.77 48.20 12.00 80.44 49.44 12.26 79.61 48.82 2 0 1000.00 -999 ? >SER~B 127 11.69 76.94 44.66 11.92 77.44 42.30 11.80 77.19 43.48 2 0 1000.00 -999 ? >VAL~B 128 11.99 73.22 43.93 13.65 71.99 43.15 12.82 72.61 43.54 3 0 1000.00 -999 ? >GLY~B 129 10.35 72.47 47.27 10.06 72.93 46.65 10.20 72.70 46.96 1 0 1000.00 -999 ? >LYS~B 130 7.34 74.56 46.27 8.70 80.60 47.40 8.02 77.58 46.84 2 0 1000.00 -999 ? >LEU~B 131 8.07 72.46 41.99 7.62 73.59 40.21 7.84 73.02 41.10 3 0 1000.00 -999 ? >LYS~B 132 7.08 69.38 45.12 8.79 64.51 47.98 7.93 66.95 46.55 2 0 1000.00 -999 ? >GLN~B 133 5.26 71.58 49.74 5.08 73.21 51.12 5.17 72.39 50.43 2 0 1000.00 -999 ? >ILE~B 134 2.56 72.82 43.66 1.35 73.61 43.61 1.95 73.21 43.63 3 0 1000.00 -999 ? >LEU~B 135 3.86 68.14 41.87 4.57 68.73 39.91 4.22 68.43 40.89 3 0 1000.00 -999 ? >GLU~B 136 4.12 65.24 45.80 5.60 64.64 47.20 4.86 64.94 46.50 2 0 1000.00 -999 ? >THR.B 137 -1.86 67.06 46.29 -1.68 69.14 45.76 -1.77 68.10 46.03 2 0 1000.00 -999 ?