REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 22-JAN-09 3FYF COMPND PROTEIN BVU-3222; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES VULGATUS ATCC 8482; SOURCE 3 ORGANISM_TAXID: 435590; SOURCE 4 ATCC: 8482; SOURCE 5 GENE: BVU-3222 AUTHOR Y.PATSKOVSKY,J.B.BONANNO,S.OZYURT,M.RUTTER,S.CHANG,C.GROSHONG,J.KOSS, AUTHOR 2 J.M.SAUDER,S.K.BURLEY,S.C.ALMO,NEW YORK SGX RESEARCH CENTER FOR AUTHOR 3 STRUCTURAL GENOMICS (NYSGXRC) >GLU.A 33 38.52 95.77 -35.90 39.29 97.51 -36.85 38.90 96.64 -36.38 2 0 1000.00 -999 ? >ALA.A 34 36.23 91.13 -38.97 37.04 90.98 -40.26 36.63 91.06 -39.61 2 0 1000.00 -999 ? >TRP.A 35 38.51 84.96 -36.09 36.13 82.31 -37.79 37.32 83.63 -36.94 3 0 1000.00 -999 ? >LYS.A 36 37.29 88.68 -33.86 43.53 87.62 -33.75 40.41 88.15 -33.81 2 0 1000.00 -999 ? >LYS~A 37 33.90 90.35 -33.25 34.44 96.58 -34.32 34.17 93.46 -33.79 2 0 1000.00 -999 ? >GLU~A 38 30.11 86.25 -35.98 30.27 84.75 -37.46 30.19 85.50 -36.72 2 0 1000.00 -999 ? >ARG~A 39 35.71 82.84 -30.89 37.90 80.70 -31.17 36.81 81.77 -31.03 2 0 1000.00 -999 ? >GLN~A 40 34.91 89.26 -29.03 35.46 91.32 -29.02 35.19 90.29 -29.02 2 0 1000.00 -999 ? >GLU~A 41 28.59 89.33 -31.14 27.59 89.96 -32.90 28.09 89.64 -32.02 2 0 1000.00 -999 ? >LYS~A 42 29.27 83.51 -29.68 31.01 80.24 -34.30 30.14 81.87 -31.99 2 0 1000.00 -999 ? >LYS~A 43 31.20 83.65 -26.39 35.83 86.48 -23.05 33.52 85.07 -24.72 2 0 1000.00 -999 ? >ALA~A 44 28.35 85.69 -24.84 28.03 87.13 -25.24 28.19 86.41 -25.04 2 0 1000.00 -999 ? >LEU~A 45 25.47 82.81 -27.52 24.18 83.75 -29.02 24.82 83.28 -28.27 3 0 1000.00 -999 ? >GLU~A 46 29.51 78.61 -24.16 31.52 78.09 -24.52 30.52 78.35 -24.34 2 0 1000.00 -999 ? >ALA~A 47 28.02 82.69 -21.24 28.78 84.01 -21.21 28.40 83.35 -21.22 2 0 1000.00 -999 ? >GLN~A 48 22.10 84.27 -21.75 21.42 85.90 -22.96 21.76 85.08 -22.35 2 0 1000.00 -999 ? >GLN~A 49 23.43 78.26 -23.99 24.28 77.25 -25.68 23.85 77.75 -24.83 2 0 1000.00 -999 ? >ASP~A 50 27.72 79.29 -18.68 29.15 78.17 -19.78 28.43 78.73 -19.23 2 0 1000.00 -999 ? >SER~A 51 24.20 80.90 -16.43 23.39 83.00 -15.53 23.80 81.95 -15.98 2 0 1000.00 -999 ? >VAL~A 52 21.03 78.90 -17.25 19.57 78.83 -18.93 20.30 78.87 -18.09 3 0 1000.00 -999 ? >SER~A 53 22.88 75.65 -16.51 23.66 74.70 -18.60 23.27 75.17 -17.56 2 0 1000.00 -999 ? >TYR~A 54 25.01 79.02 -11.67 25.47 80.03 -9.11 25.24 79.52 -10.39 3 0 1000.00 -999 ? >VAL~A 55 20.47 77.74 -11.92 19.08 79.46 -12.22 19.77 78.60 -12.07 3 0 1000.00 -999 ? >GLN~A 56 18.56 74.20 -15.35 18.74 73.62 -17.40 18.65 73.91 -16.38 2 0 1000.00 -999 ? >ALA~A 57 22.65 72.90 -11.09 24.11 73.31 -11.37 23.38 73.11 -11.23 2 0 1000.00 -999 ? >ILE~A 58 21.78 76.46 -7.86 22.02 77.69 -6.90 21.90 77.08 -7.38 3 0 1000.00 -999 ? >ASN~A 59 17.11 73.96 -9.01 16.56 76.02 -9.07 16.83 74.99 -9.04 2 0 1000.00 -999 ? >ALA~A 60 19.36 70.04 -8.53 20.16 69.60 -9.75 19.76 69.82 -9.14 2 0 1000.00 -999 ? >LEU~A 61 22.96 71.09 -5.38 25.04 70.73 -5.93 24.00 70.91 -5.65 3 0 1000.00 -999 ? >LYS~A 62 18.99 71.79 -3.37 17.57 75.34 0.77 18.28 73.56 -1.30 2 0 1000.00 -999 ? >ASN~A 63 15.72 69.04 -5.70 14.55 70.77 -6.12 15.13 69.90 -5.91 2 0 1000.00 -999 ? >GLY.A 64 18.95 66.29 -3.67 18.54 66.45 -4.38 18.74 66.37 -4.02 1 0 1000.00 -999 ? >SER.A 65 18.53 65.10 -7.25 16.77 64.09 -8.57 17.65 64.60 -7.91 2 0 1000.00 -999 ? >PHE^A 66 23.14 66.33 -7.53 24.46 65.67 -5.17 23.80 66.00 -6.35 3 0 1000.00 -999 ? >VAL^A 67 24.43 63.82 -11.35 24.08 62.65 -13.22 24.25 63.24 -12.28 3 0 1000.00 -999 ? >LEU^A 68 29.01 65.45 -11.07 30.99 66.34 -11.61 30.00 65.89 -11.34 3 0 1000.00 -999 ? >GLU^A 69 27.80 64.65 -16.69 26.17 64.53 -18.05 26.98 64.59 -17.37 2 0 1000.00 -999 ? >ALA^A 70 33.17 63.08 -14.94 33.95 62.08 -14.09 33.56 62.58 -14.51 2 0 1000.00 -999 ? >ASP^A 71 35.33 65.83 -18.28 36.59 66.05 -19.95 35.96 65.94 -19.11 2 0 1000.00 -999 ? >ASN^A 72 39.59 64.64 -16.29 39.36 66.55 -15.42 39.47 65.59 -15.86 2 0 1000.00 -999 ? >VAL^A 73 39.61 62.06 -12.72 38.78 60.00 -12.94 39.19 61.03 -12.83 3 0 1000.00 -999 ? >VAL^A 74 42.51 63.10 -10.48 43.31 65.17 -10.36 42.91 64.14 -10.42 3 0 1000.00 -999 ? >PHE^A 75 43.76 58.51 -9.72 42.07 57.19 -11.49 42.91 57.85 -10.61 3 0 1000.00 -999 ? >ASN.A 77 49.96 58.95 -6.81 49.07 57.91 -8.45 49.51 58.43 -7.63 2 0 1000.00 -999 ? >GLY.A 78 48.65 63.24 -8.84 48.44 62.53 -9.08 48.54 62.89 -8.96 1 0 1000.00 -999 ? >ILE.A 79 47.69 59.62 -11.98 48.06 58.36 -12.51 47.87 58.99 -12.25 3 0 1000.00 -999 ? >MET^A 80 44.89 62.64 -13.99 43.51 64.70 -16.71 44.20 63.67 -15.35 2 0 1000.00 -999 ? >ARG^A 81 42.99 58.13 -18.55 43.38 57.04 -21.37 43.18 57.59 -19.96 2 0 1000.00 -999 ? >PHE^A 82 41.13 64.05 -20.29 42.05 66.66 -20.03 41.59 65.36 -20.16 3 0 1000.00 -999 ? >VAL.A 83 37.51 59.44 -18.96 37.51 59.25 -16.73 37.51 59.34 -17.84 3 0 1000.00 -999 ? >SER.A 84 34.04 58.63 -20.25 32.48 57.60 -21.79 33.26 58.12 -21.02 2 0 1000.00 -999 ? >SER.A 85 31.19 60.26 -18.32 29.83 61.41 -19.99 30.51 60.83 -19.15 2 0 1000.00 -999 ? >ASN.A 86 28.50 56.46 -19.60 29.85 56.36 -21.25 29.17 56.41 -20.42 2 0 1000.00 -999 ? >THR.A 87 31.63 54.89 -16.37 32.76 53.90 -17.95 32.20 54.40 -17.16 2 0 1000.00 -999 ? >ASN.A 88 34.17 58.19 -14.28 35.67 56.70 -14.39 34.92 57.45 -14.34 2 0 1000.00 -999 ? >TYR^A 89 28.19 58.10 -12.96 26.98 55.57 -12.84 27.59 56.84 -12.90 3 0 1000.00 -999 ? >VAL^A 90 28.32 60.64 -8.94 29.74 61.96 -7.82 29.03 61.30 -8.38 3 0 1000.00 -999 ? >GLU^A 91 24.22 58.74 -10.12 22.92 57.78 -11.50 23.57 58.26 -10.81 2 0 1000.00 -999 ? >VAL^A 92 22.19 61.54 -5.70 22.76 62.53 -3.80 22.48 62.03 -4.75 3 0 1000.00 -999 ? >ASN^A 93 18.04 60.33 -7.28 15.95 60.49 -7.68 17.00 60.41 -7.48 2 0 1000.00 -999 ? >ASP.A 94 14.71 59.56 -4.00 12.73 59.72 -3.28 13.72 59.64 -3.64 2 0 1000.00 -999 ? >GLY.A 95 17.98 60.25 -0.32 18.13 59.89 -1.02 18.06 60.07 -0.67 1 0 1000.00 -999 ? >GLN^A 96 18.80 55.62 -1.51 18.80 53.50 -1.82 18.80 54.56 -1.66 2 0 1000.00 -999 ? >GLY^A 97 23.55 58.08 -3.81 23.45 57.31 -3.63 23.50 57.70 -3.72 1 0 1000.00 -999 ? >ILE^A 98 25.52 55.28 -7.00 25.53 54.65 -8.38 25.53 54.96 -7.69 3 0 1000.00 -999 ? >ILE^A 99 30.83 57.03 -5.56 31.66 57.72 -4.76 31.25 57.37 -5.16 3 0 1000.00 -999 ? >GLN^A 100 30.03 53.51 -11.84 30.39 51.60 -10.94 30.21 52.55 -11.39 2 0 1000.00 -999 ? >THR.A 101 34.35 54.74 -11.07 36.13 55.22 -9.87 35.24 54.98 -10.47 2 0 1000.00 -999 ? >ALA.A 102 36.25 52.47 -13.49 36.43 52.83 -14.96 36.34 52.65 -14.22 2 0 1000.00 -999 ? >PHE~A 103 40.15 54.32 -12.39 40.20 55.71 -14.81 40.18 55.01 -13.60 3 0 1000.00 -999 ? >THR~A 104 39.63 49.55 -8.52 39.72 47.40 -8.87 39.67 48.48 -8.69 2 0 1000.00 -999 ? >ASN~A 105 41.64 50.00 -4.45 41.21 48.65 -2.85 41.42 49.32 -3.65 2 0 1000.00 -999 ? >PHE~A 106 38.19 55.10 -4.94 35.43 54.81 -4.60 36.81 54.95 -4.77 3 0 1000.00 -999 ? >VAL~A 107 43.81 54.05 -7.70 45.47 53.33 -6.38 44.64 53.69 -7.04 3 0 1000.00 -999 ? >TYR.A 108 45.62 55.42 -13.53 45.90 55.17 -16.30 45.76 55.29 -14.92 3 0 1000.00 -999 ? >ASN.A 109 48.48 51.61 -11.59 49.13 52.95 -13.13 48.81 52.28 -12.36 2 0 1000.00 -999 ? >GLY.A 117 35.77 49.25 -10.88 35.70 48.66 -10.31 35.73 48.95 -10.60 1 0 1000.00 -999 ? >VAL.A 118 34.31 50.33 -7.52 35.55 50.83 -5.75 34.93 50.58 -6.64 3 0 1000.00 -999 ? >THR^A 119 30.63 50.96 -6.86 28.98 50.13 -8.02 29.80 50.55 -7.44 2 0 1000.00 -999 ? >VAL^A 120 29.75 52.85 -3.67 31.19 53.82 -2.31 30.47 53.34 -2.99 3 0 1000.00 -999 ? >GLN^A 121 23.89 52.56 -4.53 22.73 51.25 -5.74 23.31 51.90 -5.13 2 0 1000.00 -999 ? >GLY^A 122 24.00 53.89 -0.03 23.82 54.44 -0.58 23.91 54.17 -0.30 1 0 1000.00 -999 ? >ASN^A 123 21.11 55.97 3.13 19.76 54.35 2.74 20.43 55.16 2.93 2 0 1000.00 -999 ? >VAL^A 124 22.74 60.12 1.79 22.88 61.39 -0.02 22.81 60.75 0.89 3 0 1000.00 -999 ? >ASN^A 125 23.33 60.90 6.34 25.18 59.83 6.39 24.26 60.37 6.36 2 0 1000.00 -999 ? >GLY^A 126 24.81 65.01 6.75 24.51 64.94 5.98 24.66 64.98 6.36 1 0 1000.00 -999 ? >ILE^A 127 22.89 67.32 2.97 22.11 66.98 1.90 22.50 67.15 2.44 3 0 1000.00 -999 ? >SER^A 128 25.77 70.81 3.93 26.95 70.97 6.07 26.36 70.89 5.00 2 0 1000.00 -999 ? >MET^A 129 25.17 73.34 1.16 22.35 73.39 -1.92 23.76 73.37 -0.38 2 0 1000.00 -999 ? >ARG^A 130 29.07 76.31 4.56 29.25 74.45 7.01 29.16 75.38 5.78 2 0 1000.00 -999 ? >GLN^A 131 26.41 80.83 -3.05 24.65 81.86 -3.69 25.53 81.35 -3.37 2 0 1000.00 -999 ? >ASP.A 132 31.91 81.74 -1.61 32.35 81.74 -3.70 32.13 81.74 -2.65 2 0 1000.00 -999 ? >LYS.A 133 30.25 85.79 -2.18 34.78 89.16 0.19 32.51 87.47 -0.99 2 0 1000.00 -999 ? >ASP.A 134 32.58 84.54 -6.19 34.09 85.76 -5.32 33.33 85.15 -5.76 2 0 1000.00 -999 ? >GLY.A 135 28.35 82.44 -5.99 29.10 82.18 -5.91 28.72 82.31 -5.95 1 0 1000.00 -999 ? >ASN.A 136 31.97 79.18 -5.78 33.05 80.51 -7.03 32.51 79.84 -6.40 2 0 1000.00 -999 ? >VAL^A 137 28.56 76.42 -4.25 26.40 76.06 -4.58 27.48 76.24 -4.42 3 0 1000.00 -999 ? >TYR^A 138 32.00 75.64 -1.17 33.90 77.36 -2.28 32.95 76.50 -1.72 3 0 1000.00 -999 ? >TYR^A 139 25.88 69.71 -2.26 23.66 68.07 -1.77 24.77 68.89 -2.02 3 0 1000.00 -999 ? >ASN^A 140 29.97 68.61 2.31 31.28 70.22 1.82 30.62 69.41 2.06 2 0 1000.00 -999 ? >TYR^A 141 26.57 64.14 -0.17 27.18 63.28 -2.76 26.87 63.71 -1.46 3 0 1000.00 -999 ? >GLY^A 142 28.12 61.32 3.31 27.41 61.45 2.88 27.76 61.38 3.10 1 0 1000.00 -999 ? >ILE^A 143 27.54 57.63 0.38 27.31 57.39 -1.03 27.43 57.51 -0.33 3 0 1000.00 -999 ? >ASN^A 144 25.86 55.32 5.57 27.28 56.40 6.74 26.57 55.86 6.15 2 0 1000.00 -999 ? >GLY.A 145 25.94 51.69 2.49 26.34 51.65 3.20 26.14 51.67 2.84 1 0 1000.00 -999 ? >ILE.A 146 25.69 46.86 2.37 24.77 46.04 2.05 25.23 46.45 2.21 3 0 1000.00 -999 ? >ALA.A 147 29.80 47.68 4.89 30.26 46.21 4.79 30.03 46.94 4.84 2 0 1000.00 -999 ? >VAL.A 148 30.94 50.73 2.88 30.81 50.77 0.64 30.87 50.75 1.76 3 0 1000.00 -999 ? >SER^A 149 30.89 54.51 3.35 32.12 54.85 5.44 31.51 54.68 4.40 2 0 1000.00 -999 ? >ALA^A 150 32.10 57.69 1.67 32.02 57.51 0.16 32.06 57.60 0.91 2 0 1000.00 -999 ? >THR^A 151 32.17 61.43 2.32 33.34 61.78 4.12 32.76 61.60 3.22 2 0 1000.00 -999 ? >VAL^A 152 31.83 63.67 -0.73 30.68 62.75 -2.41 31.26 63.21 -1.57 3 0 1000.00 -999 ? >SER^A 153 32.70 67.33 -1.38 35.13 67.45 -1.14 33.91 67.39 -1.26 2 0 1000.00 -999 ? >ILE^A 154 29.92 68.89 -4.91 28.94 68.24 -5.83 29.43 68.56 -5.37 3 0 1000.00 -999 ? >VAL^A 155 32.51 72.61 -5.50 34.32 73.61 -4.79 33.42 73.11 -5.15 3 0 1000.00 -999 ? >LEU^A 156 28.78 74.07 -8.09 27.19 74.32 -9.53 27.98 74.20 -8.81 3 0 1000.00 -999 ? >THR.A 157 31.82 77.01 -10.15 33.66 77.05 -11.29 32.74 77.03 -10.72 2 0 1000.00 -999 ? >GLY.A 158 29.51 80.05 -9.95 29.98 79.83 -10.57 29.74 79.94 -10.26 1 0 1000.00 -999 ? >GLY.A 159 27.85 81.17 -13.18 28.07 80.40 -13.02 27.96 80.79 -13.10 1 0 1000.00 -999 ? >THR.A 160 28.47 77.71 -14.68 30.71 77.71 -14.68 29.59 77.71 -14.68 2 0 1000.00 -999 ? >ASN.A 161 26.96 73.39 -15.82 25.41 72.00 -15.41 26.19 72.70 -15.62 2 0 1000.00 -999 ? >GLN^A 162 32.30 73.90 -16.15 33.40 75.45 -17.10 32.85 74.67 -16.62 2 0 1000.00 -999 ? >ALA^A 163 31.93 71.21 -10.80 30.58 70.77 -10.21 31.25 70.99 -10.50 2 0 1000.00 -999 ? >SER^A 164 34.59 69.27 -8.94 36.98 69.36 -8.58 35.78 69.32 -8.76 2 0 1000.00 -999 ? >VAL^A 165 33.69 66.31 -6.77 31.78 65.28 -7.11 32.73 65.79 -6.94 3 0 1000.00 -999 ? >THR^A 166 36.14 64.98 -4.19 37.95 66.05 -3.55 37.05 65.51 -3.87 2 0 1000.00 -999 ? >ILE^A 167 35.18 60.43 -3.76 34.50 59.85 -4.59 34.84 60.14 -4.18 3 0 1000.00 -999 ? >ASN^A 168 37.07 61.07 1.76 38.40 60.36 3.27 37.74 60.72 2.51 2 0 1000.00 -999 ? >PRO^A 169 37.83 56.11 -0.93 36.40 57.02 0.57 37.12 56.57 -0.18 3 0 1000.00 -999 ? >ASN.A 170 36.30 53.11 3.75 34.87 52.17 2.47 35.58 52.64 3.11 2 0 1000.00 -999 ? >PHE.A 171 36.13 57.02 7.91 33.44 57.04 8.66 34.79 57.03 8.29 3 0 1000.00 -999 ? >SER.A 172 41.03 56.45 4.09 40.46 55.83 1.81 40.74 56.14 2.95 2 0 1000.00 -999 ? >GLY.A 173 42.09 59.76 2.50 42.02 59.02 2.17 42.05 59.39 2.34 1 0 1000.00 -999 ? >ASN.A 174 42.68 56.18 -0.74 44.36 55.26 0.22 43.52 55.72 -0.26 2 0 1000.00 -999 ? >THR.A 175 41.05 60.60 -2.40 40.93 62.70 -1.72 40.99 61.65 -2.06 2 0 1000.00 -999 ? >LEU^A 176 38.94 59.48 -6.35 38.14 58.67 -8.20 38.54 59.07 -7.27 3 0 1000.00 -999 ? >THR^A 177 38.50 63.94 -7.61 39.08 65.95 -6.97 38.79 64.94 -7.29 2 0 1000.00 -999 ? >MET^A 178 36.09 64.00 -10.57 33.40 60.76 -10.53 34.75 62.38 -10.55 2 0 1000.00 -999 ? >ASN^A 179 37.16 67.83 -13.17 38.39 68.20 -11.47 37.78 68.01 -12.32 2 0 1000.00 -999 ? >GLY^A 180 32.95 67.58 -15.13 32.82 68.09 -14.49 32.89 67.84 -14.81 1 0 1000.00 -999 ? >TYR^A 181 29.89 69.72 -17.77 31.69 71.14 -19.33 30.79 70.43 -18.55 3 0 1000.00 -999 ? >LEU^A 182 26.90 69.54 -11.53 26.27 69.17 -9.50 26.59 69.36 -10.51 3 0 1000.00 -999 ? >VAL^A 183 23.13 68.25 -14.24 23.75 67.36 -16.17 23.44 67.81 -15.21 3 0 1000.00 -999 ? >PRO^A 184 18.86 69.40 -13.92 20.20 67.74 -13.23 19.53 68.57 -13.58 3 0 1000.00 -999 ? >TYR.A 185 18.81 61.55 -10.81 18.83 58.76 -10.63 18.82 60.16 -10.72 3 0 1000.00 -999 ? >ASN.A 186 15.26 63.40 -15.02 14.83 65.35 -14.25 15.04 64.38 -14.63 2 0 1000.00 -999 ? >GLU.A 187 18.40 67.46 -18.16 16.67 68.00 -17.06 17.53 67.73 -17.61 2 0 1000.00 -999 ? >GLY.A 188 21.86 62.62 -16.97 21.22 62.41 -16.49 21.54 62.51 -16.73 1 0 1000.00 -999 ? >SER~B 20 12.56 35.56 -44.14 14.54 34.15 -44.12 13.55 34.85 -44.13 2 0 1000.00 -999 ? >LEU~B 21 11.15 35.79 -39.51 9.13 36.62 -39.15 10.14 36.20 -39.33 3 0 1000.00 -999 ? >GLN~B 22 14.44 31.62 -39.82 12.40 31.66 -40.47 13.42 31.64 -40.15 2 0 1000.00 -999 ? >THR~B 23 17.50 36.09 -42.42 17.97 35.73 -44.51 17.74 35.91 -43.46 2 0 1000.00 -999 ? >ARG~B 24 12.90 41.49 -41.16 10.19 40.65 -42.41 11.54 41.07 -41.79 2 0 1000.00 -999 ? >LYS~B 25 17.45 38.22 -37.42 16.02 32.83 -36.79 16.73 35.52 -37.11 2 0 1000.00 -999 ? >GLN~B 26 20.72 34.24 -39.30 20.46 32.81 -40.87 20.59 33.53 -40.08 2 0 1000.00 -999 ? >ARG~B 27 21.10 40.44 -44.07 23.27 41.91 -45.68 22.18 41.18 -44.87 2 0 1000.00 -999 ? >GLU~B 28 18.88 42.93 -36.68 17.15 43.31 -35.53 18.02 43.12 -36.11 2 0 1000.00 -999 ? >ASP~B 29 22.67 37.70 -34.58 20.81 37.61 -33.56 21.74 37.65 -34.07 2 0 1000.00 -999 ? >ALA~B 30 26.04 39.54 -37.27 26.04 39.02 -38.70 26.04 39.28 -37.99 2 0 1000.00 -999 ? >LYS~B 31 25.60 43.32 -36.89 22.18 47.77 -38.79 23.89 45.55 -37.84 2 0 1000.00 -999 ? >ARG~B 32 22.88 42.89 -31.83 21.09 44.71 -33.54 21.99 43.80 -32.69 2 0 1000.00 -999 ? >GLU~B 33 28.79 38.63 -33.58 28.27 36.83 -34.57 28.53 37.73 -34.08 2 0 1000.00 -999 ? >ALA~B 34 30.35 44.09 -36.16 29.72 44.17 -37.55 30.04 44.13 -36.85 2 0 1000.00 -999 ? >TRP~B 35 27.26 49.99 -34.20 27.35 50.57 -30.31 27.30 50.28 -32.25 3 0 1000.00 -999 ? >LYS~B 36 30.86 45.80 -31.02 25.64 43.88 -27.99 28.25 44.84 -29.50 2 0 1000.00 -999 ? >LYS.B 37 34.04 44.87 -32.93 34.07 39.20 -34.74 34.05 42.04 -33.84 2 0 1000.00 -999 ? >GLU.B 38 34.80 48.29 -38.14 36.90 48.19 -38.44 35.85 48.24 -38.29 2 0 1000.00 -999 ? >ARG.B 39 30.17 52.86 -34.78 30.18 55.93 -34.60 30.17 54.40 -34.69 2 0 1000.00 -999 ? >GLN.B 40 32.51 49.19 -29.38 31.55 48.20 -27.75 32.03 48.70 -28.57 2 0 1000.00 -999 ? >GLU.B 41 39.62 47.46 -33.70 39.90 46.57 -35.61 39.76 47.01 -34.66 2 0 1000.00 -999 ? >LYS.B 42 38.62 52.68 -31.49 33.29 56.13 -31.13 35.95 54.40 -31.31 2 0 1000.00 -999 ? >LYS.B 43 39.72 51.54 -28.00 34.15 50.05 -25.33 36.93 50.80 -26.67 2 0 1000.00 -999 ? >ALA~B 44 42.70 49.38 -29.01 42.56 47.96 -29.54 42.63 48.67 -29.28 2 0 1000.00 -999 ? >LEU~B 45 42.89 51.99 -33.13 42.77 50.68 -34.88 42.83 51.33 -34.00 3 0 1000.00 -999 ? >GLU~B 46 41.74 56.64 -28.50 40.17 57.02 -27.12 40.96 56.83 -27.81 2 0 1000.00 -999 ? >ALA~B 47 45.51 52.99 -27.07 45.29 51.59 -26.53 45.40 52.29 -26.80 2 0 1000.00 -999 ? >GLN~B 48 48.22 50.52 -30.82 47.71 49.31 -32.52 47.96 49.92 -31.67 2 0 1000.00 -999 ? >GLN~B 49 46.05 58.58 -31.14 44.06 59.23 -31.59 45.06 58.91 -31.36 2 0 1000.00 -999 ? >ASP~B 50 46.89 56.88 -25.75 45.14 58.08 -25.70 46.01 57.48 -25.73 2 0 1000.00 -999 ? >SER~B 51 51.08 55.29 -26.91 50.63 53.01 -26.27 50.85 54.15 -26.59 2 0 1000.00 -999 ? >VAL~B 52 52.38 57.46 -29.79 52.10 57.63 -31.99 52.24 57.55 -30.89 3 0 1000.00 -999 ? >SER~B 53 51.54 60.65 -27.86 49.24 60.87 -28.60 50.39 60.76 -28.23 2 0 1000.00 -999 ? >TYR~B 54 53.73 57.26 -23.08 55.28 56.34 -20.95 54.50 56.80 -22.01 3 0 1000.00 -999 ? >VAL~B 55 56.60 58.54 -26.43 57.42 56.81 -27.56 57.01 57.68 -27.00 3 0 1000.00 -999 ? >GLN~B 56 55.42 62.12 -30.32 53.88 62.84 -31.61 54.65 62.48 -30.96 2 0 1000.00 -999 ? >ALA~B 57 55.72 63.46 -24.43 54.47 63.19 -23.60 55.10 63.33 -24.02 2 0 1000.00 -999 ? >ILE~B 58 58.77 59.88 -23.02 59.00 59.27 -21.66 58.89 59.58 -22.34 3 0 1000.00 -999 ? >ASN~B 59 60.95 62.24 -27.07 61.38 60.17 -27.37 61.17 61.21 -27.22 2 0 1000.00 -999 ? >ALA~B 60 59.70 66.25 -25.21 58.28 66.69 -25.37 58.99 66.47 -25.29 2 0 1000.00 -999 ? >LEU~B 61 59.72 65.19 -20.45 57.88 65.52 -19.32 58.80 65.35 -19.88 3 0 1000.00 -999 ? >LYS~B 62 63.89 64.52 -22.00 64.82 59.42 -20.65 64.35 61.97 -21.33 2 0 1000.00 -999 ? >ASN~B 63 64.60 67.07 -26.02 65.27 65.19 -26.79 64.93 66.13 -26.41 2 0 1000.00 -999 ? >GLY.B 64 63.43 69.99 -22.34 63.24 69.84 -23.12 63.33 69.91 -22.73 1 0 1000.00 -999 ? >SER.B 65 61.24 71.23 -25.19 61.40 72.05 -27.49 61.32 71.64 -26.34 2 0 1000.00 -999 ? >PHE^B 66 57.88 70.03 -21.89 58.67 70.60 -19.28 58.27 70.31 -20.59 3 0 1000.00 -999 ? >VAL^B 67 54.25 72.56 -23.49 53.16 73.60 -25.13 53.70 73.08 -24.31 3 0 1000.00 -999 ? >LEU^B 68 51.28 71.12 -19.90 49.61 70.12 -18.83 50.45 70.62 -19.36 3 0 1000.00 -999 ? >GLU^B 69 48.96 72.40 -25.56 48.51 71.67 -27.49 48.73 72.04 -26.53 2 0 1000.00 -999 ? >ALA^B 70 45.61 73.12 -20.31 45.68 74.22 -19.26 45.65 73.67 -19.79 2 0 1000.00 -999 ? >ASP^B 71 41.86 70.22 -20.85 39.81 69.80 -20.99 40.83 70.01 -20.92 2 0 1000.00 -999 ? >ASN^B 72 40.03 71.71 -16.55 40.79 69.84 -15.90 40.41 70.77 -16.23 2 0 1000.00 -999 ? >VAL^B 73 42.46 74.45 -14.09 43.56 76.36 -14.33 43.01 75.40 -14.21 3 0 1000.00 -999 ? >VAL^B 74 41.87 73.57 -10.41 41.28 71.51 -9.80 41.57 72.54 -10.11 3 0 1000.00 -999 ? >PHE^B 75 41.49 78.13 -9.07 41.41 79.29 -11.61 41.45 78.71 -10.34 3 0 1000.00 -999 ? >ARG.B 76 45.15 78.25 -1.75 44.29 79.24 1.04 44.72 78.75 -0.36 2 0 1000.00 -999 ? >ASN.B 77 39.04 78.01 -3.07 38.48 78.75 -4.98 38.76 78.38 -4.03 2 0 1000.00 -999 ? >GLY.B 78 38.47 73.51 -5.00 38.49 74.21 -5.37 38.48 73.86 -5.18 1 0 1000.00 -999 ? >ILE.B 79 37.01 77.00 -8.11 36.33 78.25 -8.33 36.67 77.63 -8.22 3 0 1000.00 -999 ? >MET^B 80 37.65 73.88 -11.38 36.69 71.78 -14.10 37.17 72.83 -12.74 2 0 1000.00 -999 ? >ARG^B 81 35.88 78.31 -16.38 33.68 79.22 -18.30 34.78 78.76 -17.34 2 0 1000.00 -999 ? >PHE^B 82 36.14 72.03 -18.58 35.92 69.42 -17.67 36.03 70.72 -18.12 3 0 1000.00 -999 ? >VAL.B 83 39.66 76.39 -20.23 41.33 77.17 -18.99 40.50 76.78 -19.61 3 0 1000.00 -999 ? >SER.B 84 41.30 77.28 -23.55 41.89 78.58 -25.51 41.60 77.93 -24.53 2 0 1000.00 -999 ? >SER.B 85 44.91 76.09 -23.95 44.80 74.52 -25.81 44.86 75.31 -24.88 2 0 1000.00 -999 ? >ASN.B 86 44.99 79.94 -26.95 44.98 79.03 -28.89 44.99 79.49 -27.92 2 0 1000.00 -999 ? >THR.B 87 45.77 81.34 -22.73 43.92 82.42 -23.10 44.85 81.88 -22.92 2 0 1000.00 -999 ? >ASN.B 88 45.38 78.11 -19.30 44.00 79.63 -18.73 44.69 78.87 -19.02 2 0 1000.00 -999 ? >TYR^B 89 50.82 78.22 -22.45 51.96 80.68 -23.18 51.39 79.45 -22.82 3 0 1000.00 -999 ? >VAL^B 90 53.08 75.64 -19.07 53.33 74.71 -17.08 53.20 75.18 -18.08 3 0 1000.00 -999 ? >GLU^B 91 56.68 76.47 -23.76 56.88 78.14 -25.03 56.78 77.31 -24.39 2 0 1000.00 -999 ? >VAL^B 92 59.80 74.79 -21.15 60.82 73.82 -19.44 60.31 74.31 -20.29 3 0 1000.00 -999 ? >ASN^B 93 61.20 76.05 -25.29 62.07 75.75 -27.22 61.64 75.90 -26.26 2 0 1000.00 -999 ? >ASP.B 94 65.97 77.04 -25.68 67.88 77.03 -26.63 66.93 77.04 -26.15 2 0 1000.00 -999 ? >GLY.B 95 66.53 76.31 -20.78 65.88 76.63 -21.14 66.21 76.47 -20.96 1 0 1000.00 -999 ? >GLN^B 96 65.08 80.77 -21.60 65.27 82.31 -20.14 65.18 81.54 -20.87 2 0 1000.00 -999 ? >GLY^B 97 60.25 78.37 -19.05 60.38 79.14 -19.07 60.31 78.75 -19.06 1 0 1000.00 -999 ? >ILE^B 98 56.26 80.44 -20.56 56.09 81.25 -21.67 56.17 80.85 -21.11 3 0 1000.00 -999 ? >ILE^B 99 53.92 79.55 -15.26 53.94 78.90 -14.06 53.93 79.22 -14.66 3 0 1000.00 -999 ? >GLN^B 100 49.87 82.77 -20.35 50.40 84.74 -19.76 50.13 83.76 -20.05 2 0 1000.00 -999 ? >THR^B 101 47.37 81.63 -16.82 46.71 81.08 -14.80 47.04 81.36 -15.81 2 0 1000.00 -999 ? >ALA.B 102 44.33 83.92 -17.18 43.17 83.57 -18.12 43.75 83.74 -17.65 2 0 1000.00 -999 ? >PHE.B 103 42.56 82.18 -13.27 40.89 80.40 -14.60 41.72 81.29 -13.93 3 0 1000.00 -999 ? >THR.B 104 45.56 86.94 -11.30 44.52 88.81 -11.02 45.04 87.88 -11.16 2 0 1000.00 -999 ? >ASN.B 105 47.17 86.23 -6.80 49.12 86.86 -6.22 48.15 86.55 -6.51 2 0 1000.00 -999 ? >PHE.B 106 48.63 81.24 -9.09 51.13 81.61 -10.24 49.88 81.42 -9.66 3 0 1000.00 -999 ? >VAL.B 107 42.69 82.70 -7.76 42.27 83.63 -5.77 42.48 83.16 -6.77 3 0 1000.00 -999 ? >TYR.B 108 37.52 81.05 -10.89 35.64 81.03 -12.95 36.58 81.04 -11.92 3 0 1000.00 -999 ? >ASN.B 109 36.54 85.18 -7.71 35.31 83.46 -8.04 35.93 84.32 -7.87 2 0 1000.00 -999 ? >GLY.B 116 44.80 88.82 -17.85 44.58 88.08 -17.53 44.69 88.45 -17.69 1 0 1000.00 -999 ? >GLY.B 117 46.55 87.00 -15.02 47.09 87.40 -15.47 46.82 87.20 -15.24 1 0 1000.00 -999 ? >VAL^B 118 50.25 86.24 -14.58 50.22 85.64 -12.47 50.23 85.94 -13.52 3 0 1000.00 -999 ? >THR^B 119 53.21 85.41 -16.80 53.28 86.04 -18.88 53.24 85.73 -17.84 2 0 1000.00 -999 ? >VAL^B 120 55.95 83.64 -14.86 55.73 82.66 -12.89 55.84 83.15 -13.87 3 0 1000.00 -999 ? >GLN^B 121 58.84 86.06 -18.42 57.64 87.29 -19.69 58.24 86.67 -19.06 2 0 1000.00 -999 ? >GLY^B 122 62.44 82.88 -16.77 62.14 82.24 -17.11 62.29 82.56 -16.94 1 0 1000.00 -999 ? >ASN^B 123 66.58 80.71 -15.63 67.61 82.25 -16.68 67.10 81.48 -16.16 2 0 1000.00 -999 ? >VAL^B 124 64.51 76.64 -15.61 63.16 75.32 -16.73 63.83 75.98 -16.17 3 0 1000.00 -999 ? >ASN^B 125 67.24 76.10 -11.91 65.86 77.25 -10.75 66.55 76.68 -11.33 2 0 1000.00 -999 ? >GLY^B 126 66.51 71.95 -10.56 66.26 71.96 -11.32 66.39 71.95 -10.94 1 0 1000.00 -999 ? >ILE^B 127 65.44 69.64 -14.71 65.14 69.94 -16.06 65.29 69.79 -15.39 3 0 1000.00 -999 ? >SER^B 128 64.48 65.95 -12.06 63.14 65.77 -10.01 63.81 65.86 -11.04 2 0 1000.00 -999 ? >MET^B 129 62.70 63.24 -14.05 62.42 62.98 -18.18 62.56 63.11 -16.12 2 0 1000.00 -999 ? >ARG^B 130 61.96 61.00 -8.63 64.39 61.36 -6.79 63.17 61.18 -7.71 2 0 1000.00 -999 ? >GLN^B 131 58.96 55.65 -15.66 59.54 55.09 -17.64 59.25 55.37 -16.65 2 0 1000.00 -999 ? >ASP.B 132 56.00 54.87 -10.87 54.26 54.90 -12.10 55.13 54.88 -11.48 2 0 1000.00 -999 ? >LYS.B 133 56.79 50.90 -12.45 52.96 48.54 -8.81 54.87 49.72 -10.63 2 0 1000.00 -999 ? >ASP.B 134 52.42 52.01 -14.00 51.77 50.40 -12.80 52.09 51.20 -13.40 2 0 1000.00 -999 ? >GLY.B 135 55.62 54.33 -16.72 55.11 54.52 -16.14 55.37 54.43 -16.43 1 0 1000.00 -999 ? >ASN.B 136 53.08 57.37 -13.80 51.42 56.06 -13.95 52.25 56.71 -13.87 2 0 1000.00 -999 ? >VAL^B 137 56.54 60.19 -15.16 57.78 60.51 -16.93 57.16 60.35 -16.05 3 0 1000.00 -999 ? >TYR^B 138 56.15 61.19 -10.64 53.96 59.53 -10.12 55.06 60.36 -10.38 3 0 1000.00 -999 ? >TYR^B 139 59.64 66.90 -15.99 61.51 68.40 -17.43 60.57 67.65 -16.71 3 0 1000.00 -999 ? >ASN^B 140 60.09 68.08 -9.83 58.44 66.96 -9.03 59.27 67.52 -9.43 2 0 1000.00 -999 ? >TYR^B 141 60.58 72.50 -14.06 58.33 73.19 -15.57 59.45 72.84 -14.81 3 0 1000.00 -999 ? >GLY^B 142 61.84 75.58 -10.64 62.00 75.39 -11.44 61.92 75.48 -11.04 1 0 1000.00 -999 ? >ILE^B 143 59.86 79.07 -13.19 59.90 79.03 -14.74 59.88 79.05 -13.97 3 0 1000.00 -999 ? >ASN^B 144 64.72 81.97 -11.49 65.25 81.09 -9.61 64.99 81.53 -10.55 2 0 1000.00 -999 ? >GLY.B 145 61.14 85.00 -12.72 61.66 85.12 -12.12 61.40 85.06 -12.42 1 0 1000.00 -999 ? >ILE.B 146 61.09 89.78 -13.60 61.52 90.78 -14.55 61.30 90.28 -14.08 3 0 1000.00 -999 ? >ALA.B 147 58.35 89.47 -10.12 56.99 89.98 -10.59 57.67 89.72 -10.35 2 0 1000.00 -999 ? >VAL.B 148 57.47 85.96 -8.91 55.26 86.13 -9.13 56.36 86.05 -9.02 3 0 1000.00 -999 ? >SER.B 149 59.19 82.57 -8.70 61.19 81.27 -8.24 60.19 81.92 -8.47 2 0 1000.00 -999 ? >ALA^B 150 57.68 79.05 -8.74 56.50 79.08 -9.73 57.09 79.07 -9.24 2 0 1000.00 -999 ? >THR^B 151 58.23 75.34 -8.33 58.86 74.93 -6.31 58.55 75.13 -7.32 2 0 1000.00 -999 ? >VAL^B 152 56.42 73.18 -10.86 56.19 74.01 -12.90 56.30 73.60 -11.88 3 0 1000.00 -999 ? >SER^B 153 55.38 69.54 -10.55 53.86 69.65 -8.63 54.62 69.59 -9.59 2 0 1000.00 -999 ? >ILE^B 154 54.84 67.81 -14.99 54.89 68.36 -16.32 54.86 68.09 -15.66 3 0 1000.00 -999 ? >VAL^B 155 52.75 64.07 -13.42 51.95 63.08 -11.63 52.35 63.58 -12.53 3 0 1000.00 -999 ? >LEU^B 156 53.54 62.47 -17.89 53.62 62.04 -20.03 53.58 62.26 -18.96 3 0 1000.00 -999 ? >THR.B 157 50.05 59.41 -17.07 47.90 59.29 -16.69 48.97 59.35 -16.88 2 0 1000.00 -999 ? >GLY.B 158 51.82 56.35 -18.55 51.05 56.57 -18.67 51.44 56.46 -18.61 1 0 1000.00 -999 ? >GLY.B 159 50.76 55.27 -22.05 50.67 56.02 -21.75 50.71 55.65 -21.90 1 0 1000.00 -999 ? >THR.B 160 49.14 58.70 -22.66 47.77 58.75 -20.93 48.46 58.73 -21.80 2 0 1000.00 -999 ? >ASN.B 161 50.44 63.10 -24.41 48.70 63.84 -25.45 49.57 63.47 -24.93 2 0 1000.00 -999 ? >GLN^B 162 45.49 62.33 -21.31 44.00 60.83 -21.14 44.74 61.58 -21.22 2 0 1000.00 -999 ? >ALA^B 163 49.34 65.27 -17.64 50.72 65.67 -18.17 50.03 65.47 -17.90 2 0 1000.00 -999 ? >SER^B 164 48.74 67.34 -14.52 47.38 67.49 -12.54 48.06 67.42 -13.53 2 0 1000.00 -999 ? >VAL^B 165 50.89 70.38 -13.63 51.95 71.49 -15.19 51.42 70.94 -14.41 3 0 1000.00 -999 ? >THR^B 166 50.86 71.75 -10.07 50.00 70.74 -8.32 50.43 71.25 -9.19 2 0 1000.00 -999 ? >ILE^B 167 51.94 76.33 -10.59 51.92 76.91 -11.71 51.93 76.62 -11.15 3 0 1000.00 -999 ? >ASN^B 168 54.33 75.60 -5.30 54.69 76.26 -3.29 54.51 75.93 -4.29 2 0 1000.00 -999 ? >PRO^B 169 52.01 80.73 -6.49 54.03 79.74 -6.36 53.02 80.24 -6.43 3 0 1000.00 -999 ? >ASN.B 170 56.22 83.55 -3.83 56.08 84.62 -5.66 56.15 84.08 -4.75 2 0 1000.00 -999 ? >PHE.B 171 59.43 79.40 -1.40 61.90 79.39 -2.73 60.66 79.40 -2.06 3 0 1000.00 -999 ? >SER.B 172 53.31 80.01 -0.49 52.09 80.75 -2.48 52.70 80.38 -1.48 2 0 1000.00 -999 ? >GLY.B 173 51.90 76.52 -1.13 52.05 76.98 -1.83 51.98 76.75 -1.48 1 0 1000.00 -999 ? >ASN.B 174 50.09 73.08 -4.07 51.81 71.90 -4.52 50.95 72.49 -4.30 2 0 1000.00 -999 ? >THR.B 175 47.85 77.02 -5.46 48.40 79.03 -4.85 48.13 78.03 -5.16 2 0 1000.00 -999 ? >LEU^B 176 47.30 77.33 -9.96 46.68 77.95 -11.97 46.99 77.64 -10.97 3 0 1000.00 -999 ? >THR^B 177 46.84 72.84 -11.04 46.76 70.91 -10.05 46.80 71.87 -10.55 2 0 1000.00 -999 ? >MET^B 178 46.53 72.61 -14.86 48.37 75.78 -16.89 47.45 74.20 -15.87 2 0 1000.00 -999 ? >ASN^B 179 43.99 68.67 -15.72 44.17 68.48 -13.60 44.08 68.58 -14.66 2 0 1000.00 -999 ? >GLY^B 180 45.71 68.80 -20.05 46.21 68.28 -19.68 45.96 68.54 -19.86 1 0 1000.00 -999 ? >TYR^B 181 45.80 66.80 -24.13 43.21 65.74 -23.96 44.50 66.27 -24.04 3 0 1000.00 -999 ? >LEU^B 182 52.47 66.55 -21.77 54.21 67.18 -20.65 53.34 66.86 -21.21 3 0 1000.00 -999 ? >VAL^B 183 53.06 67.91 -26.38 51.29 68.93 -27.28 52.18 68.42 -26.83 3 0 1000.00 -999 ? >PRO^B 184 56.30 66.51 -29.04 55.82 68.31 -27.80 56.06 67.41 -28.42 3 0 1000.00 -999 ? >TYR.B 185 58.41 74.54 -28.26 58.72 77.12 -29.31 58.56 75.83 -28.79 3 0 1000.00 -999 ? >ASN.B 186 54.97 72.63 -32.28 54.62 72.58 -34.35 54.79 72.60 -33.31 2 0 1000.00 -999 ? >GLU.B 187 59.81 76.84 -33.86 60.31 74.98 -33.05 60.06 75.91 -33.45 2 0 1000.00 -999 ? >GLY.B 188 54.20 76.43 -35.45 54.35 76.49 -34.62 54.27 76.46 -35.03 1 0 1000.00 -999 ? >HIS.B 189 50.95 73.45 -33.23 51.00 71.90 -34.64 50.98 72.67 -33.94 3 0 1000.00 -999 ? >HIS.B 190 53.33 75.57 -29.00 52.71 73.60 -28.65 53.02 74.59 -28.83 3 0 1000.00 -999 ? >HIS.B 191 51.99 81.93 -30.84 51.09 82.01 -32.74 51.54 81.97 -31.79 3 0 1000.00 -999 ?