REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 02-JUL-08 3DNH COMPND UNCHARACTERIZED PROTEIN ATU2129; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS; SOURCE 3 ORGANISM_TAXID: 176299; SOURCE 4 STRAIN: STR. C58; SOURCE 5 GENE: AGR_C_3862, ATU2129; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: P15TV LIC AUTHOR K.TAN,X.XU,H.ZHENG,A.SAVCHENKO,A.EDWARDS,A.JOACHIMIAK,MIDWEST CENTER AUTHOR 2 FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 81 8 HET MSE A 181 8 HET MSE B 81 8 HET MSE B 181 8 >VAL.A 4 17.37 74.88 7.30 17.32 76.81 8.42 17.34 75.84 7.86 3 0 1000.00 -999 ? >ALA.A 5 17.57 71.33 8.81 16.34 70.48 9.11 16.96 70.91 8.96 2 0 1000.00 -999 ? >PRO.A 6 21.01 69.55 10.71 20.29 69.77 8.60 20.65 69.66 9.65 3 0 1000.00 -999 ? >PRO.A 7 23.10 66.66 5.88 21.08 66.60 6.87 22.09 66.63 6.38 3 0 1000.00 -999 ? >VAL.A 8 19.88 63.32 9.35 17.86 62.54 8.86 18.87 62.93 9.10 3 0 1000.00 -999 ? >ILE.A 9 23.12 60.14 7.65 23.10 58.76 7.35 23.11 59.45 7.50 3 0 1000.00 -999 ? >THR.A 10 26.18 63.60 8.48 27.08 64.95 9.90 26.63 64.27 9.19 2 0 1000.00 -999 ? >PRO.A 11 26.90 64.37 4.25 27.69 62.97 5.80 27.29 63.67 5.02 3 0 1000.00 -999 ? >ARG.A 12 33.42 59.39 7.10 35.97 59.24 8.74 34.70 59.31 7.92 2 0 1000.00 -999 ? >PHE.A 24 26.62 47.27 -5.20 25.63 48.55 -2.86 26.12 47.91 -4.03 3 0 1000.00 -999 ? >GLU~A 25 22.23 50.44 -9.88 20.76 51.56 -8.82 21.49 51.00 -9.35 2 0 1000.00 -999 ? >ALA~A 26 22.89 50.90 -4.85 23.46 52.26 -4.51 23.17 51.58 -4.68 2 0 1000.00 -999 ? >VAL~A 27 19.17 51.69 -5.33 18.06 53.38 -6.20 18.61 52.53 -5.77 3 0 1000.00 -999 ? >ARG~A 28 16.82 45.79 -7.84 16.77 42.87 -8.81 16.79 44.33 -8.32 2 0 1000.00 -999 ? >VAL~A 29 20.22 46.32 -3.93 22.32 45.68 -3.59 21.27 46.00 -3.76 3 0 1000.00 -999 ? >ALA~A 30 18.69 48.68 -1.34 18.85 50.23 -1.33 18.77 49.46 -1.33 2 0 1000.00 -999 ? >ARG~A 31 13.58 50.73 -5.02 11.06 50.42 -6.66 12.32 50.57 -5.84 2 0 1000.00 -999 ? >ASP~A 32 16.81 43.66 -3.27 16.11 42.79 -5.09 16.46 43.23 -4.18 2 0 1000.00 -999 ? >VAL~A 33 16.95 44.48 1.13 18.88 44.89 2.12 17.92 44.69 1.62 3 0 1000.00 -999 ? >LEU~A 34 13.64 47.98 1.24 12.20 49.50 1.78 12.92 48.74 1.51 3 0 1000.00 -999 ? >HIS~A 35 10.30 45.50 -1.16 9.10 47.17 -1.65 9.70 46.33 -1.41 3 0 1000.00 -999 ? >THR~A 36 13.08 40.97 1.72 14.17 40.58 -0.16 13.62 40.77 0.78 2 0 1000.00 -999 ? >SER~A 37 14.36 41.61 5.26 16.37 42.84 4.61 15.37 42.23 4.94 2 0 1000.00 -999 ? >ARG.A 38 10.62 36.51 8.41 8.74 34.87 6.63 9.68 35.69 7.52 2 0 1000.00 -999 ? >THR^A 39 14.49 41.28 11.13 15.10 39.92 12.69 14.79 40.60 11.91 2 0 1000.00 -999 ? >ALA^A 40 15.65 44.83 11.79 14.60 45.87 11.43 15.13 45.35 11.61 2 0 1000.00 -999 ? >ALA^A 41 17.92 46.47 14.32 19.42 46.71 14.14 18.67 46.59 14.23 2 0 1000.00 -999 ? >LEU^A 42 14.65 49.05 16.43 13.15 50.69 16.82 13.90 49.87 16.63 3 0 1000.00 -999 ? >ALA^A 43 17.74 52.25 17.66 19.11 52.75 17.15 18.43 52.50 17.40 2 0 1000.00 -999 ? >THR^A 44 15.96 54.69 19.90 14.38 53.59 20.99 15.17 54.14 20.44 2 0 1000.00 -999 ? >LEU^A 45 17.31 58.95 21.68 18.60 59.84 20.12 17.95 59.40 20.90 3 0 1000.00 -999 ? >ASP.A 46 18.27 56.82 26.87 17.58 56.64 28.85 17.92 56.73 27.86 2 0 1000.00 -999 ? >PRO.A 47 13.79 59.01 28.14 15.60 59.87 27.14 14.69 59.44 27.64 3 0 1000.00 -999 ? >VAL.A 48 17.76 61.21 30.29 17.21 60.88 32.45 17.49 61.04 31.37 3 0 1000.00 -999 ? >SER.A 49 21.15 59.72 29.44 20.87 57.44 28.66 21.01 58.58 29.05 2 0 1000.00 -999 ? >GLY.A 50 21.21 60.62 25.74 21.37 59.85 26.02 21.29 60.23 25.88 1 0 1000.00 -999 ? >TYR.A 51 24.32 56.28 26.85 26.65 56.58 28.35 25.49 56.43 27.60 3 0 1000.00 -999 ? >PRO^A 52 23.50 54.94 21.26 21.72 55.59 22.53 22.61 55.27 21.89 3 0 1000.00 -999 ? >TYR^A 53 17.42 51.19 24.53 16.31 48.79 25.46 16.87 49.99 24.99 3 0 1000.00 -999 ? >THR^A 54 18.82 49.21 20.62 20.89 48.92 20.10 19.85 49.06 20.36 2 0 1000.00 -999 ? >THR^A 55 16.48 46.26 20.10 14.28 46.07 20.46 15.38 46.16 20.28 2 0 1000.00 -999 ? >ALA^A 56 15.60 43.70 17.42 16.24 42.30 17.34 15.92 43.00 17.38 2 0 1000.00 -999 ? >THR^A 57 12.14 43.75 15.80 10.92 45.58 15.60 11.53 44.66 15.70 2 0 1000.00 -999 ? >ASN^A 58 8.96 41.42 13.04 9.29 39.77 14.38 9.13 40.59 13.71 2 0 1000.00 -999 ? >ILE.A 59 10.79 44.81 8.84 10.90 46.31 8.91 10.85 45.56 8.87 3 0 1000.00 -999 ? >GLY^A 60 6.26 44.92 7.81 6.94 45.46 7.77 6.60 45.19 7.79 1 0 1000.00 -999 ? >ILE^A 61 7.16 46.29 3.29 8.52 47.25 3.27 7.84 46.77 3.28 3 0 1000.00 -999 ? >GLU.A 62 2.86 50.08 5.18 2.14 51.87 6.06 2.50 50.98 5.62 2 0 1000.00 -999 ? >PRO.A 63 0.21 48.55 -0.09 2.43 48.84 -0.05 1.32 48.70 -0.07 3 0 1000.00 -999 ? >ASP.A 64 4.07 53.49 -1.02 4.16 53.92 1.05 4.11 53.71 0.02 2 0 1000.00 -999 ? >GLY.A 65 7.55 50.37 0.34 7.06 50.79 0.80 7.31 50.58 0.57 1 0 1000.00 -999 ? >THR.A 66 7.14 52.06 3.76 6.13 53.87 4.40 6.64 52.97 4.08 2 0 1000.00 -999 ? >PRO^A 67 10.64 50.78 6.04 8.42 50.43 6.11 9.53 50.60 6.07 3 0 1000.00 -999 ? >PHE^A 68 4.01 48.39 9.18 2.58 46.00 8.69 3.30 47.19 8.94 3 0 1000.00 -999 ? >PHE^A 69 8.60 49.07 13.81 9.48 51.57 14.80 9.04 50.32 14.30 3 0 1000.00 -999 ? >PHE^A 70 2.94 45.52 15.87 0.35 45.58 14.89 1.65 45.55 15.38 3 0 1000.00 -999 ? >ALA^A 71 6.34 47.41 19.82 7.15 48.66 20.04 6.75 48.03 19.93 2 0 1000.00 -999 ? >ALA^A 72 4.78 46.27 23.12 5.26 45.14 23.99 5.02 45.70 23.56 2 0 1000.00 -999 ? >GLY.A 73 3.85 49.47 25.05 4.26 48.86 25.35 4.05 49.17 25.20 1 0 1000.00 -999 ? >LEU.A 74 4.93 47.60 29.35 2.95 48.11 30.25 3.94 47.86 29.80 3 0 1000.00 -999 ? >THR~A 75 9.05 48.42 26.70 8.75 47.35 24.85 8.90 47.88 25.77 2 0 1000.00 -999 ? >LEU~A 76 13.43 50.29 27.25 13.80 50.12 29.46 13.61 50.21 28.36 3 0 1000.00 -999 ? >HIS~A 77 11.77 49.24 21.94 10.85 47.35 22.03 11.31 48.30 21.99 3 0 1000.00 -999 ? >ALA~A 78 8.33 52.21 23.11 7.21 51.31 23.62 7.77 51.76 23.37 2 0 1000.00 -999 ? >ARG~A 79 10.59 56.34 28.55 13.02 54.83 29.71 11.80 55.59 29.13 2 0 1000.00 -999 ? >ASN~A 80 13.24 55.48 23.82 14.45 54.74 25.41 13.85 55.11 24.62 2 0 1000.00 -999 ? >MET?A 81 9.92 56.71 21.11 9.97 53.56 18.13 9.95 55.14 19.62 2 0 1000.00 -999 ? >GLU~A 82 5.22 57.21 24.41 3.86 57.73 22.82 4.54 57.47 23.61 2 0 1000.00 -999 ? >THR~A 83 9.77 60.87 24.48 10.90 59.75 25.99 10.34 60.31 25.23 2 0 1000.00 -999 ? >ASP~A 84 13.14 61.54 21.54 14.38 62.51 20.09 13.76 62.02 20.82 2 0 1000.00 -999 ? >ALA.A 85 10.60 59.95 17.75 9.36 60.48 16.96 9.98 60.21 17.36 2 0 1000.00 -999 ? >ARG^A 86 15.91 63.38 16.22 17.64 64.62 18.41 16.77 64.00 17.32 2 0 1000.00 -999 ? >ILE^A 87 13.80 55.38 15.23 12.46 54.91 15.10 13.13 55.15 15.17 3 0 1000.00 -999 ? >SER^A 88 17.33 54.33 13.05 19.56 54.04 12.08 18.45 54.18 12.56 2 0 1000.00 -999 ? >VAL^A 89 16.79 50.81 11.60 14.69 50.88 10.87 15.74 50.85 11.23 3 0 1000.00 -999 ? >THR^A 90 19.16 48.44 9.88 21.33 48.50 9.94 20.25 48.47 9.91 2 0 1000.00 -999 ? >LEU^A 91 16.60 46.25 6.65 14.78 47.33 7.13 15.69 46.79 6.89 3 0 1000.00 -999 ? >ALA.A 92 19.74 42.89 6.39 21.04 42.82 7.16 20.39 42.86 6.77 2 0 1000.00 -999 ? >PRO~A 93 20.84 39.88 3.32 19.39 40.05 5.06 20.12 39.96 4.19 3 0 1000.00 -999 ? >PHE~A 94 20.11 40.06 10.14 20.61 42.72 10.80 20.36 41.39 10.47 3 0 1000.00 -999 ? >GLY~A 95 19.40 34.57 7.97 19.94 35.02 7.57 19.67 34.80 7.77 1 0 1000.00 -999 ? >GLY~A 97 25.09 34.41 7.31 24.66 35.12 7.38 24.88 34.77 7.35 1 0 1000.00 -999 ? >ASP~A 98 29.03 36.51 9.10 29.37 35.06 10.62 29.20 35.79 9.86 2 0 1000.00 -999 ? >ALA~A 99 26.61 40.47 9.28 26.41 41.25 10.61 26.51 40.86 9.95 2 0 1000.00 -999 ? >LEU~A 100 31.16 41.96 8.36 31.65 43.56 9.81 31.40 42.76 9.09 3 0 1000.00 -999 ? >THR~A 101 29.12 39.67 4.54 29.07 37.55 5.16 29.10 38.61 4.85 2 0 1000.00 -999 ? >LEU~A 102 24.56 40.80 5.08 23.91 38.93 5.93 24.23 39.86 5.51 3 0 1000.00 -999 ? >PRO.A 103 22.82 42.66 1.10 24.44 43.41 2.45 23.63 43.03 1.78 3 0 1000.00 -999 ? >ARG^A 104 25.62 44.58 6.76 28.46 45.61 6.38 27.04 45.09 6.57 2 0 1000.00 -999 ? >LEU^A 105 19.19 48.69 3.79 17.83 50.04 2.85 18.51 49.37 3.32 3 0 1000.00 -999 ? >THR^A 106 20.31 51.74 7.27 21.77 52.17 8.81 21.04 51.95 8.04 2 0 1000.00 -999 ? >LEU^A 107 15.88 53.39 6.89 15.37 52.34 5.03 15.63 52.86 5.96 3 0 1000.00 -999 ? >VAL^A 108 17.21 57.03 9.61 19.04 57.89 10.41 18.12 57.46 10.01 3 0 1000.00 -999 ? >GLY^A 109 14.02 59.00 10.38 14.19 58.59 11.06 14.10 58.79 10.72 1 0 1000.00 -999 ? >ARG^A 110 10.57 63.18 12.89 12.12 64.78 15.05 11.35 63.98 13.97 2 0 1000.00 -999 ? >ALA^A 111 8.74 56.69 14.26 9.10 55.96 15.52 8.92 56.32 14.89 2 0 1000.00 -999 ? >ASP^A 112 4.84 58.33 12.01 5.79 60.13 11.39 5.32 59.23 11.70 2 0 1000.00 -999 ? >ARG^A 113 2.30 54.88 18.38 1.02 55.25 21.12 1.66 55.07 19.75 2 0 1000.00 -999 ? >ILE.A 114 0.04 53.11 12.41 0.11 52.16 11.28 0.08 52.63 11.84 3 0 1000.00 -999 ? >GLY~A 115 -3.55 56.03 13.69 -3.38 55.27 13.46 -3.47 55.65 13.58 1 0 1000.00 -999 ? >PRO~A 116 -6.83 55.88 16.46 -5.98 54.41 14.94 -6.41 55.14 15.70 3 0 1000.00 -999 ? >ASP~A 117 -8.89 54.60 10.85 -10.32 55.88 11.81 -9.60 55.24 11.33 2 0 1000.00 -999 ? >GLU~A 118 -4.62 53.97 8.96 -2.91 55.02 8.33 -3.76 54.49 8.65 2 0 1000.00 -999 ? >VAL~A 119 -4.45 49.29 12.82 -4.47 49.81 14.95 -4.46 49.55 13.89 3 0 1000.00 -999 ? >PRO~A 120 -8.63 47.73 12.40 -6.53 47.13 11.83 -7.58 47.43 12.11 3 0 1000.00 -999 ? >LEU~A 121 -5.13 47.88 7.14 -4.94 47.85 5.04 -5.03 47.87 6.09 3 0 1000.00 -999 ? >ALA~A 122 -1.57 46.85 9.58 -1.03 48.02 10.46 -1.30 47.44 10.02 2 0 1000.00 -999 ? >ILE~A 123 -3.66 43.64 12.67 -3.08 43.19 13.87 -3.37 43.41 13.27 3 0 1000.00 -999 ? >ALA~A 124 -3.43 41.66 8.86 -4.65 41.83 8.00 -4.04 41.74 8.43 2 0 1000.00 -999 ? >ARG~A 125 -0.54 46.19 5.18 -1.39 48.68 3.58 -0.96 47.43 4.38 2 0 1000.00 -999 ? >TYR~A 126 3.07 42.56 11.97 5.21 42.40 13.76 4.14 42.48 12.86 3 0 1000.00 -999 ? >ILE~A 127 -1.17 38.36 10.84 -1.13 37.61 11.94 -1.15 37.99 11.39 3 0 1000.00 -999 ? >ALA~A 128 0.88 37.60 6.89 0.54 38.54 5.72 0.71 38.07 6.30 2 0 1000.00 -999 ? >ARG~A 129 6.52 40.73 6.03 8.52 42.28 4.28 7.52 41.51 5.15 2 0 1000.00 -999 ? >TYR~A 130 6.26 38.78 11.31 8.22 40.05 9.81 7.24 39.42 10.56 3 0 1000.00 -999 ? >PRO.A 131 3.45 32.54 10.96 2.70 34.49 11.80 3.08 33.52 11.38 3 0 1000.00 -999 ? >LYS~A 132 3.21 34.01 15.70 7.14 32.52 14.77 5.17 33.27 15.24 2 0 1000.00 -999 ? >ALA~A 133 2.12 37.64 16.03 2.32 38.75 15.01 2.22 38.19 15.52 2 0 1000.00 -999 ? >LYS~A 134 -1.42 36.16 16.16 -1.84 33.62 10.97 -1.63 34.89 13.57 2 0 1000.00 -999 ? >LEU~A 135 0.26 34.54 20.28 -0.35 34.15 22.37 -0.04 34.34 21.33 3 0 1000.00 -999 ? >TYR~A 136 3.79 38.70 19.69 5.09 38.86 17.21 4.44 38.78 18.45 3 0 1000.00 -999 ? >LEU~A 137 -0.71 41.46 17.70 0.60 42.16 16.12 -0.06 41.81 16.91 3 0 1000.00 -999 ? >SER.A 138 -3.45 39.98 21.14 -4.84 38.46 19.78 -4.14 39.22 20.46 2 0 1000.00 -999 ? >LEU.A 139 -0.13 40.67 24.56 0.51 38.72 25.38 0.19 39.69 24.97 3 0 1000.00 -999 ? >PRO.A 140 -2.90 43.09 28.00 -2.17 43.69 25.95 -2.54 43.39 26.97 3 0 1000.00 -999 ? >ASP.A 141 -0.03 48.43 26.06 0.44 50.53 25.68 0.21 49.48 25.87 2 0 1000.00 -999 ? >THR^A 142 0.30 46.74 21.40 -1.10 45.26 20.46 -0.40 46.00 20.93 2 0 1000.00 -999 ? >ARG^A 143 2.84 52.42 22.28 3.28 53.74 25.02 3.06 53.08 23.65 2 0 1000.00 -999 ? >LEU^A 144 0.75 49.99 15.18 0.63 48.25 13.96 0.69 49.12 14.57 3 0 1000.00 -999 ? >TYR^A 145 5.78 52.72 16.32 5.73 52.67 19.08 5.76 52.69 17.70 3 0 1000.00 -999 ? >ARG^A 146 3.35 55.02 7.92 0.31 54.54 8.24 1.83 54.78 8.08 2 0 1000.00 -999 ? >LEU^A 147 10.34 53.79 9.22 12.42 54.44 9.26 11.38 54.11 9.24 3 0 1000.00 -999 ? >ARG^A 148 8.18 61.86 8.40 7.64 63.46 10.97 7.91 62.66 9.68 2 0 1000.00 -999 ? >THR^A 149 12.55 57.75 6.31 13.39 56.11 5.16 12.97 56.93 5.73 2 0 1000.00 -999 ? >GLU^A 150 13.36 62.03 8.04 13.39 63.27 9.71 13.38 62.65 8.87 2 0 1000.00 -999 ? >GLY^A 151 18.11 59.44 5.30 17.57 58.79 5.49 17.84 59.11 5.40 1 0 1000.00 -999 ? >VAL^A 152 19.43 56.23 3.81 18.19 55.38 2.17 18.81 55.80 2.99 3 0 1000.00 -999 ? >GLN^A 153 25.13 54.52 4.64 25.77 56.18 3.45 25.45 55.35 4.05 2 0 1000.00 -999 ? >ILE^A 154 22.60 50.74 0.54 22.53 49.91 0.29 22.57 50.33 0.42 3 0 1000.00 -999 ? >ASN^A 155 26.43 49.21 4.10 28.13 50.22 4.60 27.28 49.72 4.35 2 0 1000.00 -999 ? >GLY.A 156 28.23 45.75 1.77 27.71 46.13 1.24 27.97 45.94 1.51 1 0 1000.00 -999 ? >ASN.A 164 24.99 59.56 -3.22 25.17 61.14 -1.78 25.08 60.35 -2.50 2 0 1000.00 -999 ? >ILE.A 165 20.38 55.68 -1.84 19.97 54.31 -2.01 20.18 55.00 -1.92 3 0 1000.00 -999 ? >THR~A 166 17.68 59.22 -1.17 16.39 60.40 -2.44 17.04 59.81 -1.80 2 0 1000.00 -999 ? >PRO~A 167 15.12 59.81 2.39 15.10 58.58 0.53 15.11 59.20 1.46 3 0 1000.00 -999 ? >ALA~A 168 12.56 58.88 -2.58 12.62 60.19 -3.42 12.59 59.54 -3.00 2 0 1000.00 -999 ? >ASP~A 169 16.29 56.20 -4.24 17.27 57.56 -5.53 16.78 56.88 -4.88 2 0 1000.00 -999 ? >LEU~A 170 13.84 53.48 -0.50 15.77 52.86 0.13 14.81 53.17 -0.18 3 0 1000.00 -999 ? >ARG~A 171 7.73 57.17 -0.49 9.55 59.62 -1.03 8.64 58.40 -0.76 2 0 1000.00 -999 ? >THR.A 172 7.40 52.78 -4.73 6.97 50.72 -5.11 7.19 51.75 -4.92 2 0 1000.00 -999 ? >ASP.A 173 6.04 56.18 -7.82 4.89 57.89 -8.33 5.47 57.03 -8.07 2 0 1000.00 -999 ? >LEU.A 174 0.95 54.14 -5.39 1.47 52.44 -4.01 1.21 53.29 -4.70 3 0 1000.00 -999 ? >SER.A 175 0.58 57.51 -8.84 1.75 59.25 -7.72 1.16 58.38 -8.28 2 0 1000.00 -999 ? >GLY.A 176 -0.82 56.43 -12.19 -0.97 55.99 -11.51 -0.89 56.21 -11.85 1 0 1000.00 -999 ? >ALA~A 177 -1.45 52.89 -10.83 -0.24 52.14 -10.25 -0.84 52.51 -10.54 2 0 1000.00 -999 ? >GLU~A 178 -5.52 55.62 -9.91 -3.67 56.64 -9.89 -4.60 56.13 -9.90 2 0 1000.00 -999 ? >GLU~A 179 -6.51 49.21 -13.18 -7.68 48.87 -14.90 -7.10 49.04 -14.04 2 0 1000.00 -999 ? >LEU~A 180 -2.30 48.14 -10.36 -0.81 46.57 -10.13 -1.55 47.36 -10.25 3 0 1000.00 -999 ? >MET?A 181 -3.89 49.14 -6.47 -0.64 49.15 -6.21 -2.27 49.14 -6.34 2 0 1000.00 -999 ? >ALA~A 182 -7.71 48.95 -6.45 -8.69 49.74 -7.34 -8.20 49.34 -6.89 2 0 1000.00 -999 ? >ALA~A 183 -7.27 45.26 -7.54 -7.29 44.93 -9.02 -7.28 45.10 -8.28 2 0 1000.00 -999 ? >ALA~A 184 -4.07 44.33 -5.75 -3.04 45.28 -5.24 -3.55 44.80 -5.50 2 0 1000.00 -999 ? >GLU~A 185 -6.27 43.04 -0.22 -4.17 42.99 0.18 -5.22 43.01 -0.02 2 0 1000.00 -999 ? >SER~A 186 -8.18 40.53 -4.78 -9.17 41.91 -6.46 -8.67 41.22 -5.62 2 0 1000.00 -999 ? >GLU~A 187 -5.39 41.08 -9.34 -6.00 39.52 -10.62 -5.69 40.30 -9.98 2 0 1000.00 -999 ? >ALA~A 188 -3.21 38.43 -4.35 -2.78 39.26 -3.09 -2.99 38.84 -3.72 2 0 1000.00 -999 ? >THR~A 189 -6.12 36.31 -3.09 -7.83 36.80 -1.84 -6.98 36.55 -2.47 2 0 1000.00 -999 ? >ARG~A 190 -7.77 35.58 -10.16 -5.24 36.09 -11.71 -6.51 35.83 -10.93 2 0 1000.00 -999 ? >LEU~A 191 -2.08 35.04 -7.48 -1.79 35.86 -9.46 -1.93 35.45 -8.47 3 0 1000.00 -999 ? >ASN~A 192 -2.80 33.28 -2.33 -1.20 34.65 -1.91 -2.00 33.97 -2.12 2 0 1000.00 -999 ? >ALA~A 193 -5.62 30.24 -4.49 -7.10 30.72 -4.71 -6.36 30.48 -4.60 2 0 1000.00 -999 ? >ILE.A 194 -3.22 29.45 -8.75 -3.33 29.80 -10.21 -3.28 29.62 -9.48 3 0 1000.00 -999 ? >LYS.A 195 -1.88 25.93 -5.64 -2.21 20.32 -3.05 -2.04 23.13 -4.34 2 0 1000.00 -999 ? >GLY~A 196 1.90 26.29 -6.10 1.42 26.95 -6.21 1.66 26.62 -6.15 1 0 1000.00 -999 ? >GLU~A 197 0.67 31.11 -9.72 0.50 29.92 -11.54 0.58 30.52 -10.63 2 0 1000.00 -999 ? >ALA~A 198 3.13 31.86 -5.16 2.57 32.07 -3.83 2.85 31.97 -4.49 2 0 1000.00 -999 ? >SER~A 199 6.02 29.36 -4.81 7.12 27.33 -4.12 6.57 28.34 -4.46 2 0 1000.00 -999 ? >ARG~A 200 4.26 27.24 -10.82 3.42 27.31 -13.81 3.84 27.27 -12.32 2 0 1000.00 -999 ? >LEU~A 201 5.73 34.24 -7.95 4.03 34.82 -9.18 4.88 34.53 -8.57 3 0 1000.00 -999 ? >ALA~A 202 9.18 33.05 -5.35 8.86 32.47 -4.02 9.02 32.76 -4.68 2 0 1000.00 -999 ? >VAL~A 203 11.50 30.68 -7.27 10.55 28.71 -7.65 11.02 29.70 -7.46 3 0 1000.00 -999 ? >LEU~A 204 10.26 33.79 -10.91 8.86 33.60 -12.54 9.56 33.69 -11.72 3 0 1000.00 -999 ? >ALA~A 205 12.47 35.81 -7.61 11.54 36.18 -6.48 12.00 35.99 -7.05 2 0 1000.00 -999 ? >GLY.A 206 15.53 33.67 -6.72 14.86 33.54 -6.29 15.20 33.61 -6.50 1 0 1000.00 -999 ? >ALA.A 207 14.09 31.97 -3.60 12.90 32.56 -2.84 13.49 32.27 -3.22 2 0 1000.00 -999 ? >LYS.A 208 13.70 28.33 -2.47 16.41 29.00 0.92 15.06 28.67 -0.78 2 0 1000.00 -999 ? >THR.A 209 10.49 26.31 -2.93 10.05 24.24 -3.47 10.27 25.28 -3.20 2 0 1000.00 -999 ? >GLY.A 210 8.18 26.20 0.07 7.72 26.35 -0.61 7.95 26.28 -0.27 1 0 1000.00 -999 ? >ARG.A 211 4.15 24.29 1.18 2.79 25.01 -1.56 3.47 24.65 -0.19 2 0 1000.00 -999 ? >TRP.A 212 7.68 29.61 -1.53 9.72 32.67 -0.13 8.70 31.14 -0.83 3 0 1000.00 -999 ? >LYS^A 213 2.06 33.42 -0.28 -2.19 29.90 -0.27 -0.07 31.66 -0.27 2 0 1000.00 -999 ? >ILE^A 214 1.02 37.04 -3.36 0.87 37.44 -4.70 0.94 37.24 -4.03 3 0 1000.00 -999 ? >THR^A 215 1.72 39.43 0.50 3.56 39.14 1.64 2.64 39.28 1.07 2 0 1000.00 -999 ? >SER^A 216 1.66 42.48 -1.73 2.13 44.82 -1.15 1.89 43.65 -1.44 2 0 1000.00 -999 ? >ILE^A 217 0.34 42.98 -6.35 -0.25 42.14 -7.27 0.05 42.56 -6.81 3 0 1000.00 -999 ? >ASP^A 218 3.62 47.59 -5.39 5.63 46.80 -5.41 4.63 47.20 -5.40 2 0 1000.00 -999 ? >PRO.A 219 2.57 50.65 -8.93 3.39 48.57 -9.06 2.98 49.61 -8.99 3 0 1000.00 -999 ? >ASP.A 220 8.24 48.27 -8.77 8.36 50.30 -9.39 8.30 49.28 -9.08 2 0 1000.00 -999 ? >GLY^A 221 6.63 43.86 -8.47 6.15 44.31 -8.01 6.39 44.09 -8.24 1 0 1000.00 -999 ? >ILE^A 222 4.79 40.08 -6.72 3.84 39.21 -7.35 4.32 39.64 -7.03 3 0 1000.00 -999 ? >ASP^A 223 6.20 41.62 -1.25 7.51 43.32 -1.40 6.85 42.47 -1.33 2 0 1000.00 -999 ? >LEU^A 224 6.38 35.94 -2.18 6.07 35.88 -4.28 6.22 35.91 -3.23 3 0 1000.00 -999 ? >ALA^A 225 6.51 35.32 2.20 5.98 36.12 3.45 6.25 35.72 2.82 2 0 1000.00 -999 ? >SER.A 226 7.01 31.79 3.51 9.30 31.08 3.26 8.16 31.44 3.38 2 0 1000.00 -999 ? >ALA.A 227 7.67 30.77 7.11 7.40 29.40 7.70 7.54 30.09 7.40 2 0 1000.00 -999 ? >SER.A 228 11.51 31.07 6.95 12.43 29.25 5.58 11.97 30.16 6.26 2 0 1000.00 -999 ? >ASP.A 229 12.66 32.69 2.84 14.43 33.63 2.10 13.55 33.16 2.47 2 0 1000.00 -999 ? >LEU^A 230 10.96 37.97 2.74 9.88 38.67 4.53 10.42 38.32 3.63 3 0 1000.00 -999 ? >ALA^A 231 11.06 37.17 -1.72 10.74 35.92 -2.58 10.90 36.54 -2.15 2 0 1000.00 -999 ? >ARG^A 232 10.48 43.86 -4.29 7.90 45.40 -5.23 9.19 44.63 -4.76 2 0 1000.00 -999 ? >LEU^A 233 8.74 38.42 -8.39 8.82 37.21 -10.26 8.78 37.81 -9.33 3 0 1000.00 -999 ? >TRP^A 234 13.16 42.67 -7.82 12.38 46.32 -6.50 12.77 44.49 -7.16 3 0 1000.00 -999 ? >PHE.A 235 6.11 43.62 -12.34 3.94 42.72 -10.82 5.03 43.17 -11.58 3 0 1000.00 -999 ? >ALA.A 236 10.44 43.79 -16.29 10.48 42.91 -17.58 10.46 43.35 -16.94 2 0 1000.00 -999 ? >GLU.A 237 7.00 46.66 -18.82 6.86 47.06 -20.89 6.93 46.86 -19.86 2 0 1000.00 -999 ? >ARG.A 238 5.58 52.92 -13.31 4.22 53.66 -10.66 4.90 53.29 -11.98 2 0 1000.00 -999 ? >VAL.A 239 2.65 47.91 -14.16 2.13 45.78 -14.05 2.39 46.85 -14.11 3 0 1000.00 -999 ? >GLU.A 240 1.09 52.42 -14.10 1.31 54.28 -15.05 1.20 53.35 -14.58 2 0 1000.00 -999 ? >THR~A 241 -3.43 48.41 -14.77 -3.57 49.15 -16.81 -3.50 48.78 -15.79 2 0 1000.00 -999 ? >LEU~A 242 -6.38 44.69 -13.98 -7.16 42.89 -13.08 -6.77 43.79 -13.53 3 0 1000.00 -999 ? >LYS~A 243 -4.50 44.26 -18.04 -6.79 42.67 -21.84 -5.65 43.46 -19.94 2 0 1000.00 -999 ? >GLN~A 244 -0.51 47.57 -18.57 0.14 49.56 -18.13 -0.19 48.57 -18.35 2 0 1000.00 -999 ? >PHE~A 245 -0.93 42.08 -12.30 -0.21 40.22 -10.34 -0.57 41.15 -11.32 3 0 1000.00 -999 ? >GLU~A 246 -3.95 38.67 -17.52 -5.76 39.06 -18.62 -4.85 38.87 -18.07 2 0 1000.00 -999 ? >LYS~A 247 0.24 40.37 -19.25 -3.53 40.99 -20.26 -1.65 40.68 -19.76 2 0 1000.00 -999 ? >ALA~A 248 3.35 40.78 -17.10 3.51 41.91 -16.07 3.43 41.34 -16.58 2 0 1000.00 -999 ? >LEU~A 249 1.07 37.55 -14.15 1.28 36.80 -12.08 1.17 37.18 -13.11 3 0 1000.00 -999 ? >ALA~A 250 1.70 35.60 -18.11 0.58 35.89 -19.15 1.14 35.74 -18.63 2 0 1000.00 -999 ? >GLN~A 251 7.14 38.19 -19.67 7.57 39.49 -17.96 7.36 38.84 -18.81 2 0 1000.00 -999 ? >LEU~A 252 6.53 36.29 -15.00 7.37 38.00 -14.02 6.95 37.15 -14.51 3 0 1000.00 -999 ? >LEU~A 253 3.79 32.16 -15.12 3.41 32.33 -12.99 3.60 32.24 -14.05 3 0 1000.00 -999 ? >LYS.A 254 6.27 30.88 -19.12 2.79 31.95 -18.95 4.53 31.41 -19.03 2 0 1000.00 -999 ? >ALA.B 5 25.90 59.19 37.26 27.13 58.17 37.16 26.51 58.68 37.21 2 0 1000.00 -999 ? >PRO.B 6 22.82 60.43 34.37 23.02 58.91 36.01 22.92 59.67 35.19 3 0 1000.00 -999 ? >PRO.B 7 19.55 55.22 35.90 21.58 55.71 35.09 20.56 55.47 35.49 3 0 1000.00 -999 ? >VAL.B 8 22.42 54.89 31.00 24.31 53.76 30.71 23.36 54.32 30.85 3 0 1000.00 -999 ? >ILE.B 9 18.91 51.64 30.43 18.63 50.38 29.76 18.77 51.01 30.10 3 0 1000.00 -999 ? >THR.B 10 16.33 55.16 32.24 15.67 57.21 32.10 16.00 56.18 32.17 2 0 1000.00 -999 ? >PRO.B 11 15.37 53.08 36.00 14.50 53.27 33.96 14.93 53.18 34.98 3 0 1000.00 -999 ? >ARG.B 12 8.54 50.82 30.10 6.44 52.94 29.33 7.49 51.88 29.72 2 0 1000.00 -999 ? >GLY.B 21 20.58 40.93 42.49 19.86 40.65 42.73 20.22 40.79 42.61 1 0 1000.00 -999 ? >ALA.B 22 19.39 38.91 39.46 19.81 39.21 38.01 19.60 39.06 38.73 2 0 1000.00 -999 ? >PRO~B 23 16.57 35.59 39.63 18.83 35.84 39.87 17.70 35.72 39.75 3 0 1000.00 -999 ? >PHE~B 24 21.63 29.88 38.07 22.40 27.95 36.16 22.02 28.91 37.11 3 0 1000.00 -999 ? >GLU~B 25 15.88 32.12 35.13 13.87 31.98 35.87 14.87 32.05 35.50 2 0 1000.00 -999 ? >ALA~B 26 18.30 35.27 34.44 17.76 36.42 35.30 18.03 35.84 34.87 2 0 1000.00 -999 ? >VAL~B 27 22.03 35.79 34.41 23.38 36.36 36.06 22.71 36.08 35.23 3 0 1000.00 -999 ? >ARG~B 28 24.27 29.87 32.00 25.78 28.21 34.13 25.03 29.04 33.07 2 0 1000.00 -999 ? >VAL~B 29 20.34 33.12 29.75 18.18 33.66 29.90 19.26 33.39 29.83 3 0 1000.00 -999 ? >ALA~B 30 21.94 36.61 29.52 21.92 37.71 30.62 21.93 37.16 30.07 2 0 1000.00 -999 ? >ARG~B 31 27.52 35.17 32.87 30.04 33.57 33.64 28.78 34.37 33.25 2 0 1000.00 -999 ? >ASP~B 32 23.30 31.44 27.03 23.93 29.52 27.75 23.62 30.48 27.39 2 0 1000.00 -999 ? >VAL~B 33 23.17 35.16 24.64 21.28 36.20 24.39 22.23 35.68 24.51 3 0 1000.00 -999 ? >LEU~B 34 26.88 37.56 26.63 28.44 39.03 27.06 27.66 38.30 26.84 3 0 1000.00 -999 ? >HIS~B 35 29.98 33.81 26.28 31.15 34.67 27.79 30.56 34.24 27.03 3 0 1000.00 -999 ? >THR~B 36 26.60 32.59 21.44 25.53 31.15 22.68 26.07 31.87 22.06 2 0 1000.00 -999 ? >SER~B 37 25.45 35.59 19.41 23.55 36.31 20.74 24.50 35.95 20.07 2 0 1000.00 -999 ? >ARG.B 38 27.51 32.96 13.88 30.31 32.16 12.82 28.91 32.56 13.35 2 0 1000.00 -999 ? >THR^B 39 25.49 39.25 14.93 24.45 39.49 13.04 24.97 39.37 13.98 2 0 1000.00 -999 ? >ALA^B 40 25.10 42.50 16.85 26.29 42.99 17.74 25.70 42.75 17.30 2 0 1000.00 -999 ? >ALA^B 41 22.99 45.54 16.10 21.50 45.77 16.46 22.25 45.66 16.28 2 0 1000.00 -999 ? >LEU^B 42 26.57 48.57 16.23 28.28 49.70 17.04 27.42 49.14 16.64 3 0 1000.00 -999 ? >ALA^B 43 23.82 52.14 17.36 22.47 52.40 18.09 23.14 52.27 17.72 2 0 1000.00 -999 ? >THR^B 44 25.94 55.26 17.42 27.23 54.70 15.73 26.58 54.98 16.58 2 0 1000.00 -999 ? >LEU^B 45 25.09 59.67 18.92 23.82 59.40 20.71 24.46 59.54 19.81 3 0 1000.00 -999 ? >ASP.B 46 24.19 61.69 13.59 24.95 62.87 12.01 24.57 62.28 12.80 2 0 1000.00 -999 ? >PRO.B 47 28.95 63.63 13.67 27.33 63.64 15.24 28.14 63.63 14.45 3 0 1000.00 -999 ? >VAL.B 48 25.41 66.96 14.06 25.83 67.92 12.04 25.62 67.44 13.05 3 0 1000.00 -999 ? >SER.B 49 21.81 65.79 13.68 21.60 63.52 12.91 21.71 64.66 13.29 2 0 1000.00 -999 ? >GLY.B 50 21.59 64.03 17.01 21.43 63.68 16.30 21.51 63.85 16.65 1 0 1000.00 -999 ? >TYR.B 51 18.17 61.80 13.42 15.91 63.26 12.61 17.04 62.53 13.01 3 0 1000.00 -999 ? >PRO^B 52 18.48 57.13 16.83 20.40 58.21 16.20 19.44 57.67 16.51 3 0 1000.00 -999 ? >TYR^B 53 24.27 55.77 11.58 25.11 54.54 9.21 24.69 55.16 10.39 3 0 1000.00 -999 ? >THR^B 54 22.55 51.83 13.23 20.46 51.36 13.47 21.50 51.60 13.35 2 0 1000.00 -999 ? >THR^B 55 24.54 49.15 11.51 26.65 48.99 11.14 25.60 49.07 11.33 2 0 1000.00 -999 ? >ALA^B 56 25.04 45.39 12.03 24.11 44.44 11.34 24.58 44.92 11.69 2 0 1000.00 -999 ? >THR^B 57 28.40 43.75 12.79 30.03 44.77 13.82 29.22 44.26 13.31 2 0 1000.00 -999 ? >ASN^B 58 31.10 39.72 13.35 30.56 39.25 11.33 30.83 39.49 12.34 2 0 1000.00 -999 ? >ILE.B 59 29.53 40.37 18.83 29.41 40.86 19.56 29.47 40.61 19.20 3 0 1000.00 -999 ? >GLY^B 60 33.77 38.85 19.58 33.20 39.43 20.00 33.49 39.14 19.79 1 0 1000.00 -999 ? >ILE^B 61 32.77 37.25 23.87 31.62 38.06 24.44 32.20 37.66 24.16 3 0 1000.00 -999 ? >GLU.B 62 37.94 40.85 24.62 39.10 42.53 25.12 38.52 41.69 24.87 2 0 1000.00 -999 ? >PRO.B 63 40.02 35.72 26.99 37.94 36.46 27.49 38.98 36.09 27.24 3 0 1000.00 -999 ? >ASP.B 64 37.54 39.60 31.25 37.44 41.33 29.98 37.49 40.46 30.62 2 0 1000.00 -999 ? >GLY.B 65 33.34 38.66 28.94 33.91 39.16 28.73 33.63 38.91 28.83 1 0 1000.00 -999 ? >THR.B 66 33.96 42.02 27.23 35.33 43.66 27.72 34.64 42.84 27.47 2 0 1000.00 -999 ? >PRO^B 67 30.26 42.99 25.13 32.39 42.41 24.52 31.33 42.70 24.83 3 0 1000.00 -999 ? >PHE^B 68 36.56 42.38 20.76 37.88 40.05 19.91 37.22 41.22 20.33 3 0 1000.00 -999 ? >PHE^B 69 32.17 46.17 17.68 31.63 48.72 18.85 31.90 47.44 18.26 3 0 1000.00 -999 ? >PHE^B 70 36.25 45.22 11.59 36.86 46.38 9.07 36.56 45.80 10.33 3 0 1000.00 -999 ? >ALA^B 71 34.55 48.84 12.22 33.76 49.88 12.92 34.16 49.36 12.57 2 0 1000.00 -999 ? >ALA^B 72 36.38 50.11 9.17 36.01 49.80 7.75 36.19 49.95 8.46 2 0 1000.00 -999 ? >GLY.B 73 37.66 53.68 9.73 37.18 53.42 9.15 37.42 53.55 9.44 1 0 1000.00 -999 ? >LEU.B 74 36.34 54.67 5.17 37.92 55.45 3.82 37.13 55.06 4.50 3 0 1000.00 -999 ? >THR~B 75 32.49 54.19 7.99 32.63 52.19 8.81 32.56 53.19 8.40 2 0 1000.00 -999 ? >LEU~B 76 28.37 56.57 8.82 28.34 57.53 6.80 28.36 57.05 7.81 3 0 1000.00 -999 ? >HIS~B 77 29.58 51.97 12.06 30.41 50.45 10.88 30.00 51.21 11.47 3 0 1000.00 -999 ? >ALA~B 78 33.37 54.66 13.12 34.52 54.17 12.23 33.95 54.41 12.67 2 0 1000.00 -999 ? >ARG~B 79 31.68 61.40 11.86 29.20 61.22 10.03 30.44 61.31 10.94 2 0 1000.00 -999 ? >ASN~B 80 29.00 58.00 14.84 27.72 58.60 13.23 28.36 58.30 14.03 2 0 1000.00 -999 ? >MET?B 81 32.28 56.88 17.62 31.65 52.64 17.82 31.96 54.76 17.72 2 0 1000.00 -999 ? >GLU~B 82 36.69 58.57 15.16 37.54 59.41 13.43 37.12 58.99 14.29 2 0 1000.00 -999 ? >THR~B 83 33.28 62.05 18.47 32.17 63.35 17.15 32.73 62.70 17.81 2 0 1000.00 -999 ? >ASP~B 84 29.56 60.92 20.56 28.19 60.84 22.18 28.88 60.88 21.37 2 0 1000.00 -999 ? >ALA.B 85 31.67 57.01 22.55 32.84 56.78 23.51 32.26 56.90 23.03 2 0 1000.00 -999 ? >ARG^B 86 26.41 59.38 25.66 25.17 62.07 24.77 25.79 60.73 25.22 2 0 1000.00 -999 ? >ILE^B 87 27.75 52.57 21.13 28.96 51.98 20.91 28.35 52.27 21.02 3 0 1000.00 -999 ? >SER^B 88 24.21 50.49 22.26 21.97 49.76 22.72 23.09 50.13 22.49 2 0 1000.00 -999 ? >VAL^B 89 24.30 46.93 20.89 26.40 46.23 21.20 25.35 46.58 21.04 3 0 1000.00 -999 ? >THR^B 90 21.76 44.13 20.73 19.60 44.37 20.91 20.68 44.25 20.82 2 0 1000.00 -999 ? >LEU^B 91 23.84 39.99 21.55 25.71 40.97 22.03 24.77 40.48 21.79 3 0 1000.00 -999 ? >ALA.B 92 20.10 38.21 19.26 18.97 39.13 18.89 19.53 38.67 19.08 2 0 1000.00 -999 ? >PRO.B 93 18.41 34.26 18.75 19.59 35.69 17.46 19.00 34.98 18.10 3 0 1000.00 -999 ? >PHE.B 94 20.04 39.89 14.56 20.10 42.07 16.31 20.07 40.98 15.43 3 0 1000.00 -999 ? >GLY.B 95 17.48 35.62 11.10 17.43 35.32 11.84 17.45 35.47 11.47 1 0 1000.00 -999 ? >LYS.B 96 16.79 32.44 13.07 16.98 28.22 16.21 16.89 30.33 14.64 2 0 1000.00 -999 ? >GLY.B 97 13.02 33.19 13.44 13.47 33.91 13.61 13.24 33.55 13.53 1 0 1000.00 -999 ? >ASP~B 98 9.03 35.42 15.13 7.87 37.11 15.62 8.45 36.26 15.38 2 0 1000.00 -999 ? >ALA~B 99 12.69 38.30 16.65 13.25 39.64 16.07 12.97 38.97 16.36 2 0 1000.00 -999 ? >LEU~B 100 8.73 39.88 18.89 8.86 42.02 18.45 8.80 40.95 18.67 3 0 1000.00 -999 ? >THR~B 101 9.81 35.34 20.19 8.81 34.44 18.49 9.31 34.89 19.34 2 0 1000.00 -999 ? >LEU~B 102 14.28 34.85 19.39 14.19 33.08 18.07 14.23 33.96 18.73 3 0 1000.00 -999 ? >PRO.B 103 16.82 34.19 23.61 15.66 35.98 22.83 16.24 35.09 23.22 3 0 1000.00 -999 ? >ARG^B 104 14.28 40.39 21.13 11.64 39.99 22.57 12.96 40.19 21.85 2 0 1000.00 -999 ? >LEU^B 105 21.39 40.22 25.27 22.78 40.30 26.98 22.08 40.26 26.12 3 0 1000.00 -999 ? >THR^B 106 20.82 44.90 24.95 19.51 46.40 24.07 20.17 45.65 24.51 2 0 1000.00 -999 ? >LEU^B 107 25.31 45.52 26.06 25.47 43.35 26.48 25.39 44.44 26.27 3 0 1000.00 -999 ? >VAL^B 108 24.43 50.17 26.54 22.70 51.55 26.48 23.57 50.86 26.51 3 0 1000.00 -999 ? >GLY^B 109 27.76 51.81 27.22 27.57 52.00 26.46 27.67 51.90 26.84 1 0 1000.00 -999 ? >ARG^B 110 31.72 56.47 28.10 30.49 59.18 27.22 31.10 57.82 27.66 2 0 1000.00 -999 ? >ALA^B 111 32.90 52.24 22.76 32.46 52.45 21.33 32.68 52.35 22.05 2 0 1000.00 -999 ? >ASP^B 112 37.23 51.83 24.93 36.26 52.78 26.60 36.74 52.31 25.76 2 0 1000.00 -999 ? >ARG^B 113 40.50 53.57 17.19 42.29 54.27 14.74 41.39 53.92 15.97 2 0 1000.00 -999 ? >ILE.B 114 41.31 47.70 20.70 41.11 46.29 21.02 41.21 47.00 20.86 3 0 1000.00 -999 ? >GLY~B 115 44.81 51.00 20.99 44.73 50.17 20.83 44.77 50.58 20.91 1 0 1000.00 -999 ? >PRO~B 116 48.03 52.38 18.55 47.35 50.37 19.27 47.69 51.38 18.91 3 0 1000.00 -999 ? >ASP~B 117 49.88 49.01 23.10 48.12 49.87 23.97 49.00 49.44 23.53 2 0 1000.00 -999 ? >GLU~B 118 45.89 46.88 24.27 44.25 47.05 25.60 45.07 46.96 24.94 2 0 1000.00 -999 ? >VAL~B 119 45.28 45.41 18.39 45.48 47.11 17.02 45.38 46.26 17.70 3 0 1000.00 -999 ? >PRO~B 120 49.41 43.67 17.91 47.25 43.02 17.75 48.33 43.35 17.83 3 0 1000.00 -999 ? >LEU~B 121 46.05 40.50 21.78 45.55 39.04 23.37 45.80 39.77 22.58 3 0 1000.00 -999 ? >ALA~B 122 42.29 41.64 19.54 41.91 43.08 19.55 42.10 42.36 19.54 2 0 1000.00 -999 ? >ILE~B 123 44.03 41.15 14.90 43.46 41.78 13.86 43.74 41.47 14.38 3 0 1000.00 -999 ? >ALA~B 124 43.99 37.23 16.89 45.15 36.98 17.90 44.57 37.11 17.39 2 0 1000.00 -999 ? >ARG~B 125 41.44 38.16 22.77 42.59 38.72 25.55 42.01 38.44 24.16 2 0 1000.00 -999 ? >TYR~B 126 37.40 39.85 15.11 35.23 40.78 13.62 36.31 40.31 14.37 3 0 1000.00 -999 ? >ILE~B 127 41.53 35.71 13.29 41.39 35.68 11.88 41.46 35.69 12.58 3 0 1000.00 -999 ? >ALA~B 128 39.92 32.71 16.30 40.33 32.72 17.76 40.12 32.72 17.03 2 0 1000.00 -999 ? >ARG~B 129 33.01 34.80 17.72 31.45 34.87 20.31 32.23 34.84 19.01 2 0 1000.00 -999 ? >TYR~B 130 34.15 36.15 13.34 31.92 36.59 14.96 33.03 36.37 14.15 3 0 1000.00 -999 ? >PRO~B 131 37.75 30.90 10.82 38.08 33.11 10.68 37.91 32.00 10.75 3 0 1000.00 -999 ? >LYS~B 132 37.15 34.84 7.22 34.75 30.48 5.28 35.95 32.66 6.25 2 0 1000.00 -999 ? >ALA~B 133 37.86 38.23 8.83 37.58 38.59 10.30 37.72 38.41 9.56 2 0 1000.00 -999 ? >LYS~B 134 41.42 37.53 7.63 44.89 33.85 10.11 43.15 35.69 8.87 2 0 1000.00 -999 ? >LEU~B 135 39.25 38.78 3.58 39.19 37.21 2.04 39.22 38.00 2.81 3 0 1000.00 -999 ? >TYR~B 136 37.14 42.24 7.24 35.43 40.71 8.90 36.28 41.47 8.07 3 0 1000.00 -999 ? >LEU.B 137 41.61 41.90 10.69 39.87 41.69 12.06 40.74 41.80 11.37 3 0 1000.00 -999 ? >SER.B 138 44.93 43.87 7.84 45.20 41.77 6.70 45.07 42.82 7.27 2 0 1000.00 -999 ? >LEU.B 139 41.91 46.95 5.70 40.68 45.79 4.34 41.29 46.37 5.02 3 0 1000.00 -999 ? >PRO.B 140 45.14 50.19 3.70 44.48 49.71 5.79 44.81 49.95 4.75 3 0 1000.00 -999 ? >ASP.B 141 40.46 52.25 7.00 38.82 51.14 6.25 39.64 51.69 6.62 2 0 1000.00 -999 ? >THR^B 142 41.01 48.50 10.23 41.66 46.47 10.24 41.34 47.49 10.24 2 0 1000.00 -999 ? >ARG^B 143 38.95 53.32 13.33 38.85 56.27 12.55 38.90 54.80 12.94 2 0 1000.00 -999 ? >LEU^B 144 39.21 46.14 16.98 40.41 44.81 15.80 39.81 45.47 16.39 3 0 1000.00 -999 ? >TYR^B 145 35.56 50.43 18.25 36.00 52.09 16.05 35.78 51.26 17.15 3 0 1000.00 -999 ? >ARG^B 146 38.31 46.33 25.53 41.32 46.01 25.05 39.82 46.17 25.29 2 0 1000.00 -999 ? >LEU^B 147 30.87 47.27 24.25 28.90 48.06 24.79 29.89 47.66 24.52 3 0 1000.00 -999 ? >ARG^B 148 34.18 51.64 30.78 34.34 54.40 29.41 34.26 53.02 30.09 2 0 1000.00 -999 ? >THR^B 149 28.90 48.01 29.17 27.87 46.11 28.99 28.39 47.06 29.08 2 0 1000.00 -999 ? >GLU^B 150 28.73 52.33 31.42 29.04 54.24 30.60 28.89 53.29 31.01 2 0 1000.00 -999 ? >GLY^B 151 23.49 49.22 31.48 24.02 48.82 30.89 23.75 49.02 31.18 1 0 1000.00 -999 ? >VAL^B 152 21.97 45.90 30.45 23.18 44.14 30.82 22.58 45.02 30.63 3 0 1000.00 -999 ? >GLN^B 153 16.09 45.71 28.78 15.12 45.65 30.69 15.61 45.68 29.73 2 0 1000.00 -999 ? >ILE^B 154 18.05 40.12 29.15 18.29 38.91 29.48 18.17 39.51 29.32 3 0 1000.00 -999 ? >ASN^B 155 13.52 41.31 25.68 13.22 43.28 26.51 13.37 42.29 26.09 2 0 1000.00 -999 ? >GLY.B 156 12.84 36.77 26.46 12.58 37.15 25.83 12.71 36.96 26.15 1 0 1000.00 -999 ? >ILE.B 165 20.71 41.65 34.19 21.02 40.11 34.04 20.86 40.88 34.11 3 0 1000.00 -999 ? >THR.B 166 23.97 44.40 36.06 24.41 44.09 38.15 24.19 44.24 37.11 2 0 1000.00 -999 ? >PRO~B 167 26.59 47.21 33.75 26.48 45.01 34.26 26.54 46.11 34.01 3 0 1000.00 -999 ? >ALA~B 168 28.87 42.94 36.66 28.93 43.29 38.16 28.90 43.11 37.41 2 0 1000.00 -999 ? >ASP~B 169 24.94 40.04 36.01 23.97 40.22 37.96 24.46 40.13 36.99 2 0 1000.00 -999 ? >LEU~B 170 27.42 40.48 31.42 25.40 40.60 30.68 26.41 40.54 31.05 3 0 1000.00 -999 ? >ARG~B 171 32.99 42.84 34.34 31.47 45.55 34.18 32.23 44.20 34.26 2 0 1000.00 -999 ? >THR.B 172 33.71 36.37 33.64 33.95 34.65 32.39 33.83 35.51 33.01 2 0 1000.00 -999 ? >ASP.B 173 35.51 36.48 38.18 36.97 37.09 39.58 36.24 36.78 38.88 2 0 1000.00 -999 ? >LEU.B 174 40.27 36.32 34.54 39.67 36.03 32.49 39.97 36.17 33.51 3 0 1000.00 -999 ? >SER.B 175 41.21 36.54 38.97 39.63 37.06 40.69 40.42 36.80 39.83 2 0 1000.00 -999 ? >GLY.B 176 41.59 33.10 40.62 41.67 33.20 39.81 41.63 33.15 40.21 1 0 1000.00 -999 ? >ALA~B 177 42.62 31.43 37.36 41.33 31.24 36.52 41.98 31.34 36.94 2 0 1000.00 -999 ? >GLU~B 178 47.11 33.64 38.09 45.36 34.16 39.16 46.23 33.90 38.62 2 0 1000.00 -999 ? >GLU~B 179 47.81 26.68 35.94 47.96 25.12 37.37 47.89 25.90 36.65 2 0 1000.00 -999 ? >LEU~B 180 42.86 28.11 33.59 41.15 27.48 32.47 42.00 27.80 33.03 3 0 1000.00 -999 ? >MET?B 181 44.63 31.45 31.32 41.44 31.97 31.31 43.03 31.71 31.32 2 0 1000.00 -999 ? >ALA~B 182 48.39 30.90 30.76 49.47 30.71 31.82 48.93 30.81 31.29 2 0 1000.00 -999 ? >ALA~B 183 47.46 27.53 29.24 47.37 26.32 30.19 47.42 26.92 29.71 2 0 1000.00 -999 ? >ALA~B 184 44.22 28.58 27.56 43.48 29.86 27.84 43.85 29.22 27.70 2 0 1000.00 -999 ? >GLU~B 185 45.69 31.66 23.85 46.05 33.14 22.41 45.87 32.40 23.13 2 0 1000.00 -999 ? >SER~B 186 47.85 26.14 23.98 49.99 26.87 24.81 48.92 26.51 24.39 2 0 1000.00 -999 ? >GLU~B 187 43.79 22.98 27.27 45.11 21.38 27.68 44.45 22.18 27.48 2 0 1000.00 -999 ? >ALA~B 188 42.55 25.18 22.68 42.04 26.60 22.48 42.29 25.89 22.58 2 0 1000.00 -999 ? >THR~B 189 45.13 24.34 19.96 46.93 25.28 19.23 46.03 24.81 19.59 2 0 1000.00 -999 ? >ARG~B 190 46.66 18.68 24.66 44.10 17.89 26.19 45.38 18.28 25.43 2 0 1000.00 -999 ? >LEU~B 191 40.99 20.76 22.76 40.81 20.11 24.85 40.90 20.43 23.81 3 0 1000.00 -999 ? >ASN~B 192 41.46 22.89 17.77 39.98 24.34 18.34 40.72 23.61 18.06 2 0 1000.00 -999 ? >ALA~B 193 43.92 19.08 16.95 45.44 19.24 17.22 44.68 19.16 17.09 2 0 1000.00 -999 ? >ILE.B 194 41.60 15.74 19.87 41.73 15.13 21.14 41.66 15.44 20.51 3 0 1000.00 -999 ? >LYS.B 195 39.81 14.96 15.46 38.59 12.47 10.44 39.20 13.71 12.95 2 0 1000.00 -999 ? >GLY~B 196 36.09 15.27 16.34 36.63 15.66 16.78 36.36 15.46 16.56 1 0 1000.00 -999 ? >GLU~B 197 38.32 17.27 21.78 37.69 15.70 23.10 38.01 16.48 22.44 2 0 1000.00 -999 ? >ALA~B 198 35.43 20.36 19.30 36.01 21.39 18.35 35.72 20.88 18.83 2 0 1000.00 -999 ? >SER~B 199 32.24 18.99 17.75 30.71 18.00 16.19 31.48 18.49 16.97 2 0 1000.00 -999 ? >ARG~B 200 34.14 13.77 21.38 36.43 12.98 19.44 35.28 13.37 20.41 2 0 1000.00 -999 ? >LEU~B 201 33.25 20.34 23.20 34.91 19.82 24.52 34.08 20.08 23.86 3 0 1000.00 -999 ? >ALA~B 202 29.56 21.61 20.80 29.72 21.91 19.34 29.64 21.76 20.07 2 0 1000.00 -999 ? >VAL~B 203 26.94 18.82 21.04 27.53 17.03 19.85 27.24 17.93 20.45 3 0 1000.00 -999 ? >LEU~B 204 28.73 18.18 25.53 29.55 16.14 25.79 29.14 17.16 25.66 3 0 1000.00 -999 ? >ALA~B 205 26.71 22.25 24.93 27.62 23.27 24.27 27.17 22.76 24.60 2 0 1000.00 -999 ? >GLY.B 206 23.44 21.62 23.01 24.09 21.81 22.56 23.77 21.71 22.78 1 0 1000.00 -999 ? >ALA.B 207 24.59 22.36 19.45 25.88 23.12 19.19 25.24 22.74 19.32 2 0 1000.00 -999 ? >LYS.B 208 24.18 20.35 16.26 26.62 24.30 13.44 25.40 22.33 14.85 2 0 1000.00 -999 ? >THR.B 209 27.08 18.08 15.34 27.41 15.97 14.74 27.25 17.03 15.04 2 0 1000.00 -999 ? >GLY.B 210 29.30 19.83 12.74 29.78 19.67 13.36 29.54 19.75 13.05 1 0 1000.00 -999 ? >ARG.B 211 35.33 22.44 10.03 38.13 22.89 8.79 36.73 22.66 9.41 2 0 1000.00 -999 ? >TRP.B 212 30.41 21.59 15.85 28.74 24.94 17.13 29.57 23.27 16.49 3 0 1000.00 -999 ? >LYS^B 213 36.46 24.87 16.77 38.98 28.77 12.82 37.72 26.82 14.80 2 0 1000.00 -999 ? >ILE^B 214 38.08 25.18 21.35 38.35 24.40 22.35 38.22 24.79 21.85 3 0 1000.00 -999 ? >THR^B 215 37.70 29.62 20.20 35.93 30.36 19.31 36.81 29.99 19.75 2 0 1000.00 -999 ? >SER^B 216 38.22 30.45 23.81 38.35 32.62 24.83 38.29 31.54 24.32 2 0 1000.00 -999 ? >ILE^B 217 39.66 27.65 27.38 40.15 26.40 27.52 39.90 27.02 27.45 3 0 1000.00 -999 ? >ASP^B 218 36.89 31.86 30.12 34.81 31.47 30.02 35.85 31.66 30.07 2 0 1000.00 -999 ? >PRO.B 219 38.36 31.72 34.54 37.29 30.09 33.44 37.83 30.90 33.99 3 0 1000.00 -999 ? >ASP.B 220 32.36 30.37 33.73 32.65 31.57 35.43 32.51 30.97 34.58 2 0 1000.00 -999 ? >GLY^B 221 33.38 27.32 30.29 33.94 27.88 30.19 33.66 27.60 30.24 1 0 1000.00 -999 ? >ILE^B 222 34.70 25.51 26.23 35.74 24.44 25.97 35.22 24.98 26.10 3 0 1000.00 -999 ? >ASP^B 223 33.50 30.57 23.49 32.38 31.76 24.90 32.94 31.17 24.19 2 0 1000.00 -999 ? >LEU^B 224 32.54 25.76 20.47 32.75 24.15 22.06 32.64 24.96 21.26 3 0 1000.00 -999 ? >ALA^B 225 32.37 28.35 16.78 33.16 29.63 16.43 32.76 28.99 16.61 2 0 1000.00 -999 ? >SER.B 226 31.39 26.62 13.56 29.00 26.40 13.39 30.19 26.51 13.47 2 0 1000.00 -999 ? >ALA.B 227 31.02 28.38 10.18 31.14 27.75 8.76 31.08 28.07 9.47 2 0 1000.00 -999 ? >SER.B 228 27.39 29.27 10.95 26.26 27.14 10.74 26.83 28.21 10.85 2 0 1000.00 -999 ? >ASP.B 229 26.04 27.40 14.77 24.67 27.35 16.41 25.35 27.38 15.59 2 0 1000.00 -999 ? >LEU^B 230 28.28 30.85 18.57 29.61 32.42 17.77 28.95 31.64 18.17 3 0 1000.00 -999 ? >ALA^B 231 28.05 27.29 21.31 28.23 25.81 21.05 28.14 26.55 21.18 2 0 1000.00 -999 ? >ARG^B 232 29.74 30.37 27.41 32.31 30.83 29.10 31.03 30.60 28.26 2 0 1000.00 -999 ? >LEU^B 233 30.79 23.46 26.74 30.78 21.51 27.53 30.78 22.48 27.13 3 0 1000.00 -999 ? >TRP^B 234 26.86 27.37 29.56 28.08 30.79 31.11 27.47 29.08 30.34 3 0 1000.00 -999 ? >PHE.B 235 33.99 24.48 32.91 36.05 24.74 30.98 35.02 24.61 31.94 3 0 1000.00 -999 ? >ALA.B 236 29.59 22.35 36.38 29.57 20.88 36.85 29.58 21.61 36.61 2 0 1000.00 -999 ? >GLU.B 237 31.39 23.22 40.84 32.29 21.89 42.30 31.84 22.55 41.57 2 0 1000.00 -999 ? >ARG.B 238 35.96 30.30 39.81 37.20 32.70 38.32 36.58 31.50 39.07 2 0 1000.00 -999 ? >VAL.B 239 37.94 25.96 36.70 38.20 24.58 34.96 38.07 25.27 35.83 3 0 1000.00 -999 ? >GLU.B 240 39.90 29.12 39.65 39.93 30.03 41.55 39.91 29.58 40.60 2 0 1000.00 -999 ? >THR~B 241 43.91 25.38 36.92 44.03 24.40 38.82 43.97 24.89 37.87 2 0 1000.00 -999 ? >LEU~B 242 46.32 22.93 33.48 47.13 21.92 31.70 46.73 22.43 32.59 3 0 1000.00 -999 ? >LYS~B 243 44.21 20.02 36.23 47.56 15.99 35.62 45.89 18.01 35.93 2 0 1000.00 -999 ? >GLN~B 244 40.75 22.37 39.37 40.55 24.24 40.40 40.65 23.31 39.89 2 0 1000.00 -999 ? >PHE~B 245 40.65 22.66 31.02 39.75 22.91 28.40 40.20 22.79 29.71 3 0 1000.00 -999 ? >GLU~B 246 43.63 18.34 32.00 45.68 18.01 32.50 44.66 18.18 32.25 2 0 1000.00 -999 ? >LYS~B 247 38.76 16.86 35.25 39.73 17.70 41.20 39.25 17.28 38.23 2 0 1000.00 -999 ? >ALA~B 248 35.85 18.96 33.91 35.84 20.48 33.80 35.84 19.72 33.86 2 0 1000.00 -999 ? >LEU~B 249 37.75 17.73 29.61 38.31 19.60 28.57 38.03 18.66 29.09 3 0 1000.00 -999 ? >ALA~B 250 36.31 14.05 31.80 37.35 13.52 32.79 36.83 13.79 32.29 2 0 1000.00 -999 ? >GLN~B 251 32.76 15.62 35.49 32.39 17.51 36.43 32.57 16.57 35.96 2 0 1000.00 -999 ?