==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 13-NOV-07 3BCK . COMPND 2 MOLECULE: DISULFIDE BOND PROTEIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR B.HERAS,L.THONY-MEYER,J.L.MARTIN . 164 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9219.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 76.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 13 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 71 43.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 0 1 0 2 1 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 14 A G 0 0 130 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-144.9 -31.3 -3.0 -6.2 2 15 A K - 0 0 102 1,-0.1 35,-0.2 35,-0.1 36,-0.1 -0.384 360.0-100.5 -67.4 141.7 -28.3 -4.6 -4.5 3 16 A P - 0 0 40 0, 0.0 35,-2.5 0, 0.0 2,-0.6 -0.265 35.1-134.2 -60.5 149.0 -26.1 -6.7 -6.7 4 17 A L E -a 38 0A 63 33,-0.2 142,-2.3 -3,-0.1 2,-0.6 -0.932 15.5-164.8-113.1 118.7 -26.7 -10.5 -6.3 5 18 A V E -aB 39 145A 0 33,-3.0 35,-2.4 -2,-0.6 2,-0.5 -0.886 8.4-172.5-104.1 115.7 -23.7 -12.8 -5.9 6 19 A V E -aB 40 144A 12 138,-2.8 138,-2.5 -2,-0.6 2,-0.5 -0.925 5.8-171.3-111.5 129.8 -24.4 -16.5 -6.5 7 20 A V E -aB 41 143A 3 33,-2.5 35,-2.6 -2,-0.5 2,-0.4 -0.985 9.5-155.4-120.1 126.0 -21.9 -19.3 -5.8 8 21 A Y E +aB 42 142A 11 134,-3.0 134,-1.1 -2,-0.5 2,-0.3 -0.821 39.5 104.2 -99.3 139.3 -22.7 -22.8 -6.9 9 22 A G E -a 43 0A 0 33,-2.4 35,-2.6 -2,-0.4 36,-0.6 -0.928 55.3-105.7-177.2-157.0 -21.1 -25.7 -5.1 10 23 A D > - 0 0 0 -2,-0.3 3,-1.3 33,-0.2 6,-0.2 -0.936 25.1-126.3-161.0 139.4 -21.1 -28.6 -2.6 11 24 A Y T 3 S+ 0 0 0 -2,-0.3 69,-0.0 1,-0.3 -1,-0.0 0.718 113.1 52.3 -64.2 -19.1 -19.6 -28.8 0.9 12 25 A K T 3 S+ 0 0 2 68,-0.1 -1,-0.3 71,-0.1 71,-0.1 0.520 84.3 102.2 -93.1 -10.4 -17.9 -32.1 -0.2 13 26 A a <> - 0 0 10 -3,-1.3 4,-0.9 1,-0.1 3,-0.3 -0.688 63.1-152.0 -79.9 118.2 -16.4 -30.5 -3.4 14 27 A P H > S+ 0 0 50 0, 0.0 4,-1.2 0, 0.0 -1,-0.1 0.795 93.9 51.8 -57.2 -38.9 -12.6 -29.8 -2.7 15 28 A Y H > S+ 0 0 137 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.844 104.9 56.8 -70.6 -32.7 -12.4 -26.8 -5.1 16 29 A a H > S+ 0 0 3 -3,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.788 104.0 54.2 -67.2 -27.0 -15.4 -25.2 -3.5 17 30 A K H X S+ 0 0 52 -4,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.860 106.0 52.3 -72.7 -35.0 -13.4 -25.4 -0.3 18 31 A E H X S+ 0 0 66 -4,-1.2 4,-2.9 2,-0.2 5,-0.3 0.913 107.6 51.3 -65.7 -43.6 -10.6 -23.6 -2.1 19 32 A L H X>S+ 0 0 4 -4,-2.2 4,-3.3 2,-0.2 5,-0.7 0.972 110.1 48.6 -57.7 -54.3 -13.0 -20.8 -3.1 20 33 A D H X5S+ 0 0 12 -4,-2.0 4,-0.6 1,-0.2 -1,-0.2 0.929 114.9 46.6 -50.1 -52.2 -14.3 -20.4 0.4 21 34 A E H <5S+ 0 0 94 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.908 122.0 32.5 -58.6 -50.2 -10.8 -20.2 1.7 22 35 A K H <5S+ 0 0 121 -4,-2.9 134,-0.3 -5,-0.1 4,-0.2 0.828 131.0 26.4 -78.2 -37.4 -9.3 -17.8 -0.9 23 36 A V H >X5S+ 0 0 0 -4,-3.3 4,-2.5 -5,-0.3 3,-0.7 0.890 104.1 63.4 -94.4 -57.2 -12.4 -15.6 -1.6 24 37 A M H 3X S+ 0 0 80 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.928 116.1 31.9 -51.4 -48.3 -12.8 -13.6 3.9 26 39 A K H <> S+ 0 0 115 -3,-0.7 4,-2.2 -4,-0.2 5,-0.3 0.905 119.7 50.7 -77.6 -43.9 -12.4 -10.6 1.7 27 40 A L H X>S+ 0 0 0 -4,-2.5 5,-1.8 1,-0.2 4,-1.7 0.856 112.3 50.1 -62.1 -35.5 -15.8 -10.7 -0.0 28 41 A R H <>S+ 0 0 49 -4,-3.2 5,-2.9 -5,-0.3 6,-0.4 0.944 112.3 44.1 -67.9 -50.4 -17.5 -11.0 3.4 29 42 A K H <5S+ 0 0 148 -4,-1.5 -2,-0.2 -5,-0.3 -1,-0.2 0.912 123.1 35.5 -61.7 -47.3 -15.7 -8.1 5.0 30 43 A N H <5S+ 0 0 48 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.685 136.0 3.4 -82.0 -26.5 -16.1 -5.7 2.0 31 44 A Y T <>S+ 0 0 27 -4,-1.7 5,-2.3 -5,-0.3 6,-1.6 0.656 123.5 46.9-131.4 -37.8 -19.5 -6.5 0.5 32 45 A I T > > S- 0 0 35 -3,-0.1 3,-1.3 1,-0.1 4,-0.5 -0.624 70.3 -77.9 134.9 159.7 -22.9 -38.4 -2.1 49 62 A K T 34 S+ 0 0 156 1,-0.3 4,-0.4 -2,-0.2 3,-0.1 0.655 125.5 57.6 -64.6 -16.5 -26.0 -39.3 -0.1 50 63 A D T 3> S+ 0 0 8 1,-0.2 4,-2.1 2,-0.1 -1,-0.3 0.626 86.2 80.2 -89.5 -13.7 -24.7 -37.2 2.8 51 64 A S H <> S+ 0 0 0 -3,-1.3 4,-1.9 1,-0.2 -40,-0.2 0.899 91.6 49.2 -57.3 -45.9 -24.5 -34.0 0.6 52 65 A I H X S+ 0 0 25 -4,-0.5 4,-2.1 -7,-0.2 -1,-0.2 0.824 108.5 54.2 -66.0 -31.3 -28.2 -33.3 0.9 53 66 A V H > S+ 0 0 24 -4,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.918 108.2 48.7 -68.9 -42.6 -28.1 -33.7 4.6 54 67 A G H X S+ 0 0 0 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.878 110.7 52.5 -62.9 -37.0 -25.3 -31.2 4.9 55 68 A S H X S+ 0 0 1 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.877 106.3 52.0 -67.5 -40.3 -27.3 -28.8 2.7 56 69 A R H X S+ 0 0 32 -4,-2.1 4,-2.4 2,-0.2 5,-0.2 0.965 110.6 47.8 -61.2 -50.5 -30.4 -29.0 4.9 57 70 A A H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.902 111.5 51.6 -56.1 -42.7 -28.4 -28.2 8.0 58 71 A S H X S+ 0 0 3 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.897 110.5 47.8 -62.1 -42.8 -26.8 -25.3 6.2 59 72 A H H X S+ 0 0 23 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.846 109.6 53.0 -69.7 -31.8 -30.2 -23.9 5.1 60 73 A A H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 5,-0.3 0.896 109.9 48.5 -69.1 -37.9 -31.6 -24.3 8.6 61 74 A V H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.2 7,-0.3 0.898 111.9 50.5 -66.9 -38.9 -28.6 -22.2 9.9 62 75 A L H < S+ 0 0 69 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.916 113.9 42.5 -65.9 -45.1 -29.2 -19.6 7.3 63 76 A M H < S+ 0 0 68 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.831 126.1 31.2 -74.2 -30.1 -32.9 -19.2 7.9 64 77 A Y H < S+ 0 0 52 -4,-2.0 -2,-0.2 -5,-0.2 -3,-0.2 0.652 135.6 20.6-102.3 -18.8 -32.7 -19.2 11.7 65 78 A A >X + 0 0 11 -4,-2.3 3,-2.5 -5,-0.3 4,-0.6 -0.352 65.9 162.4-147.2 61.5 -29.3 -17.7 12.4 66 79 A P G >4 S+ 0 0 83 0, 0.0 3,-1.0 0, 0.0 4,-0.5 0.804 74.8 61.4 -51.6 -36.4 -28.3 -15.7 9.3 67 80 A K G 34 S+ 0 0 194 1,-0.2 4,-0.1 2,-0.1 -5,-0.1 0.594 108.5 44.6 -70.8 -7.9 -25.7 -13.7 11.1 68 81 A S G <> S+ 0 0 24 -3,-2.5 4,-2.1 -7,-0.3 3,-0.3 0.433 88.0 95.8-109.2 -5.5 -23.9 -17.0 11.9 69 82 A F H S+ 0 0 19 -4,-0.5 4,-2.2 1,-0.2 -1,-0.2 0.831 112.1 50.9 -65.3 -29.6 -20.8 -17.4 6.9 71 84 A D H > S+ 0 0 56 -3,-0.3 4,-2.8 2,-0.2 -1,-0.2 0.906 109.8 50.9 -70.8 -41.3 -19.0 -18.8 10.0 72 85 A F H X S+ 0 0 1 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.947 111.4 47.7 -59.1 -50.6 -20.9 -22.0 9.6 73 86 A Q H X S+ 0 0 1 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.935 113.8 46.5 -55.0 -51.9 -20.0 -22.3 6.0 74 87 A K H X S+ 0 0 120 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.917 115.0 46.0 -58.9 -46.2 -16.3 -21.5 6.6 75 88 A Q H X S+ 0 0 67 -4,-2.8 4,-0.8 2,-0.2 -1,-0.2 0.829 112.5 50.1 -69.0 -33.6 -16.1 -24.0 9.5 76 89 A L H >< S+ 0 0 0 -4,-2.6 3,-0.9 -5,-0.2 -2,-0.2 0.926 109.7 50.3 -71.6 -43.9 -17.9 -26.8 7.7 77 90 A F H >< S+ 0 0 6 -4,-2.6 3,-1.6 1,-0.2 -2,-0.2 0.885 105.4 58.9 -60.2 -36.2 -15.6 -26.4 4.6 78 91 A A H 3< S+ 0 0 74 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.784 103.0 52.4 -63.8 -27.3 -12.6 -26.6 6.9 79 92 A A T << S+ 0 0 27 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.304 80.3 141.7 -91.0 8.3 -13.7 -30.0 8.2 80 93 A Q < - 0 0 32 -3,-1.6 2,-0.2 -4,-0.1 -68,-0.1 -0.249 28.2-174.2 -56.1 133.9 -14.0 -31.4 4.7 81 94 A Q - 0 0 108 1,-0.2 -1,-0.1 4,-0.1 7,-0.0 -0.431 46.0 -41.2-113.0-169.4 -12.9 -35.1 4.3 82 95 A D > - 0 0 79 -2,-0.2 3,-1.9 1,-0.2 5,-0.3 -0.342 53.8-131.5 -58.8 132.1 -12.4 -37.4 1.4 83 96 A E T 3 S+ 0 0 77 1,-0.3 -1,-0.2 -71,-0.1 -71,-0.1 0.551 105.3 62.8 -65.1 -7.1 -15.4 -36.9 -0.9 84 97 A N T 3 S+ 0 0 142 -36,-0.0 2,-0.3 2,-0.0 -1,-0.3 0.552 90.8 82.4 -93.0 -9.9 -15.9 -40.7 -1.1 85 98 A K S < S- 0 0 108 -3,-1.9 2,-1.6 1,-0.1 3,-0.2 -0.735 83.0-131.6 -94.1 143.5 -16.6 -40.7 2.6 86 99 A E + 0 0 108 -2,-0.3 -3,-0.1 1,-0.2 -38,-0.1 -0.542 50.8 151.3 -91.4 68.1 -20.1 -39.9 3.8 87 100 A W + 0 0 18 -2,-1.6 2,-2.1 -5,-0.3 -1,-0.2 0.640 42.8 89.2 -75.7 -17.1 -18.6 -37.5 6.4 88 101 A L + 0 0 2 -3,-0.2 -1,-0.2 4,-0.1 2,-0.1 -0.427 62.2 157.2 -83.4 67.9 -21.6 -35.1 6.6 89 102 A T > - 0 0 62 -2,-2.1 4,-2.8 1,-0.1 5,-0.2 -0.443 57.2-112.3 -87.2 164.2 -23.3 -37.1 9.4 90 103 A K H > S+ 0 0 104 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.818 117.9 57.5 -66.2 -31.2 -25.9 -35.7 11.8 91 104 A E H > S+ 0 0 167 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.905 111.3 41.0 -66.2 -42.3 -23.4 -36.1 14.6 92 105 A L H > S+ 0 0 29 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.938 117.3 48.1 -72.0 -44.8 -20.8 -33.9 12.8 93 106 A L H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 -2,-0.2 0.913 111.5 49.4 -62.2 -43.5 -23.5 -31.4 11.7 94 107 A D H X S+ 0 0 29 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.938 110.4 52.5 -61.1 -41.6 -25.0 -31.2 15.1 95 108 A K H X S+ 0 0 110 -4,-1.8 4,-1.1 -5,-0.2 -2,-0.2 0.900 111.0 46.9 -59.3 -41.3 -21.5 -30.7 16.5 96 109 A H H X S+ 0 0 9 -4,-2.3 4,-0.5 2,-0.2 3,-0.2 0.897 109.2 53.0 -69.6 -38.9 -20.9 -27.8 14.0 97 110 A I H >< S+ 0 0 0 -4,-2.7 3,-1.3 1,-0.2 5,-0.4 0.922 109.2 49.7 -62.5 -42.2 -24.3 -26.2 14.8 98 111 A K H >< S+ 0 0 105 -4,-2.4 3,-1.7 1,-0.3 -1,-0.2 0.770 98.6 67.6 -69.4 -23.1 -23.5 -26.2 18.5 99 112 A Q H 3< S+ 0 0 77 -4,-1.1 -1,-0.3 1,-0.3 -2,-0.2 0.685 85.6 70.4 -68.4 -17.2 -20.0 -24.6 17.8 100 113 A L T << S- 0 0 23 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.618 99.3-141.3 -73.6 -10.9 -21.9 -21.5 16.7 101 114 A H < + 0 0 166 -3,-1.7 -2,-0.1 -4,-0.2 -3,-0.1 0.906 37.7 168.9 49.3 51.1 -22.7 -21.1 20.4 102 115 A L - 0 0 32 -5,-0.4 -1,-0.1 1,-0.2 2,-0.1 -0.335 48.1 -74.9 -84.0 172.3 -26.2 -19.9 19.6 103 116 A D >> - 0 0 97 1,-0.1 4,-2.2 -2,-0.1 3,-0.9 -0.442 53.2-108.8 -69.1 141.5 -28.9 -19.5 22.3 104 117 A K H 3> S+ 0 0 130 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.768 113.0 49.0 -40.0 -46.6 -30.1 -23.0 23.3 105 118 A E H 3> S+ 0 0 135 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.835 111.6 47.3 -70.3 -32.8 -33.6 -22.8 21.7 106 119 A T H <> S+ 0 0 22 -3,-0.9 4,-2.8 2,-0.2 5,-0.2 0.938 111.0 54.0 -71.8 -44.2 -32.5 -21.5 18.3 107 120 A E H X S+ 0 0 17 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.941 112.3 42.8 -50.8 -53.7 -29.8 -24.2 18.4 108 121 A N H X S+ 0 0 65 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.845 111.7 54.9 -61.5 -38.4 -32.6 -26.9 19.0 109 122 A K H X S+ 0 0 99 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.912 110.9 45.1 -62.6 -43.9 -34.9 -25.3 16.4 110 123 A I H X S+ 0 0 0 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.933 113.1 49.4 -64.6 -49.6 -32.2 -25.5 13.7 111 124 A I H X S+ 0 0 22 -4,-2.3 4,-0.6 -5,-0.2 -2,-0.2 0.870 115.0 44.5 -60.0 -40.5 -31.2 -29.1 14.6 112 125 A K H < S+ 0 0 138 -4,-2.3 4,-0.5 -5,-0.2 3,-0.2 0.857 110.0 55.9 -75.6 -33.7 -34.9 -30.3 14.6 113 126 A D H >< S+ 0 0 17 -4,-2.0 3,-1.2 1,-0.2 6,-0.3 0.945 105.8 47.9 -64.8 -49.6 -35.7 -28.4 11.4 114 127 A Y H 3< S+ 0 0 1 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.702 113.7 49.0 -67.8 -16.5 -33.0 -29.9 9.1 115 128 A K T 3< S+ 0 0 73 -4,-0.6 2,-0.7 -3,-0.2 -1,-0.3 0.457 92.5 93.9 -97.8 -6.0 -33.9 -33.5 10.4 116 129 A T S X S- 0 0 46 -3,-1.2 3,-1.7 -4,-0.5 6,-0.3 -0.808 81.7-119.3 -95.7 117.3 -37.7 -33.0 9.8 117 130 A K T 3 S+ 0 0 140 -2,-0.7 3,-0.1 1,-0.3 -2,-0.1 -0.234 93.7 7.6 -54.3 132.6 -39.0 -34.2 6.4 118 131 A D T 3 S+ 0 0 91 1,-0.2 -1,-0.3 2,-0.0 2,-0.0 0.663 92.1 145.3 68.3 21.0 -40.6 -31.5 4.3 119 132 A S <> - 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