==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-MAY-07 2PRE . COMPND 2 MOLECULE: ERVATAMIN-C; . SOURCE 2 ORGANISM_SCIENTIFIC: TABERNAEMONTANA DIVARICATA; . AUTHOR R.GHOSH,C.CHAKRABARTI,J.K.DATTAGUPTA,S.BISWAS . 416 2 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17500.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 268 64.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 17.5 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 2 0.5 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 . 37 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 20.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.2 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 2 0 0 2 0 0 3 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 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 0 PARALLEL BRIDGES PER LADDER . 10 2 0 3 5 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 0 0 0 0 0 2 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 1 A L 0 0 123 0, 0.0 120,-0.1 0, 0.0 119,-0.0 0.000 360.0 360.0 360.0 171.3 0.9 53.4 18.3 2 2 A P - 0 0 73 0, 0.0 3,-0.1 0, 0.0 122,-0.0 -0.150 360.0-135.5 -52.1 142.4 4.1 53.7 20.5 3 3 A E S S+ 0 0 159 1,-0.2 2,-0.3 162,-0.0 0, 0.0 0.860 90.0 14.1 -68.4 -33.7 7.2 55.0 18.7 4 4 A Q + 0 0 91 161,-0.1 2,-0.3 162,-0.1 161,-0.2 -0.989 64.7 173.2-143.3 149.9 9.1 52.2 20.4 5 5 A I E -A 164 0A 22 159,-2.0 159,-1.8 -2,-0.3 2,-0.3 -0.979 8.0-175.0-154.6 148.6 8.4 49.1 22.4 6 6 A D E >> -A 163 0A 12 -2,-0.3 3,-1.0 157,-0.2 4,-0.6 -0.829 12.2-161.2-149.6 104.0 10.5 46.3 23.8 7 7 A W T 34>S+ 0 0 23 155,-2.9 5,-2.6 -2,-0.3 6,-0.6 0.723 93.0 65.0 -62.2 -18.6 8.7 43.4 25.4 8 8 A R T >45S+ 0 0 64 154,-0.3 3,-1.7 1,-0.2 -1,-0.3 0.923 99.0 53.5 -67.2 -40.1 12.0 42.5 27.2 9 9 A K T <45S+ 0 0 119 -3,-1.0 -1,-0.2 1,-0.3 -2,-0.2 0.663 108.7 50.8 -67.3 -15.3 11.6 45.8 29.1 10 10 A K T 3<5S- 0 0 105 -4,-0.6 -1,-0.3 -3,-0.4 -2,-0.2 0.220 115.8-111.5-107.2 14.1 8.1 44.7 30.1 11 11 A G T < 5S+ 0 0 4 -3,-1.7 -3,-0.2 208,-0.1 -2,-0.1 0.826 85.0 118.7 62.6 32.8 9.1 41.2 31.4 12 12 A A < + 0 0 0 -5,-2.6 2,-0.5 150,-0.1 27,-0.2 0.571 57.7 73.8-102.5 -11.8 7.3 39.4 28.6 13 13 A V - 0 0 7 -6,-0.6 3,-0.1 -5,-0.1 -2,-0.1 -0.906 69.8-141.4-114.2 127.3 10.5 37.7 27.2 14 14 A T - 0 0 2 -2,-0.5 3,-0.1 1,-0.2 240,-0.1 -0.305 45.4 -72.6 -75.3 161.0 12.4 34.8 28.8 15 15 A P - 0 0 28 0, 0.0 -1,-0.2 0, 0.0 240,-0.1 -0.122 66.0 -83.4 -51.7 149.7 16.3 34.6 28.7 16 16 A V - 0 0 28 238,-0.4 2,-0.3 166,-0.2 161,-0.2 -0.203 49.6-152.6 -56.7 145.4 17.8 33.9 25.3 17 17 A K - 0 0 31 156,-0.4 159,-2.2 159,-0.2 2,-0.5 -0.770 10.2-131.1-120.4 165.9 18.0 30.2 24.3 18 18 A N B -I 175 0B 90 157,-0.3 157,-0.2 -2,-0.3 3,-0.1 -0.911 8.5-169.3-124.2 107.7 20.3 28.0 22.1 19 19 A Q - 0 0 11 155,-2.8 3,-0.4 -2,-0.5 5,-0.2 0.514 34.7-163.9 -68.5 -4.7 18.7 25.6 19.6 20 20 A G - 0 0 36 154,-0.2 2,-1.5 1,-0.2 -1,-0.2 -0.054 52.3 -18.8 53.6-153.2 22.2 24.2 19.2 21 21 A K S S+ 0 0 211 -3,-0.1 2,-0.3 2,-0.1 -1,-0.2 -0.340 109.7 97.2 -85.6 58.3 23.0 22.0 16.2 22 22 A a S S- 0 0 8 -2,-1.5 2,-3.0 -3,-0.4 3,-0.1 -0.986 78.1-121.0-147.7 130.5 19.4 21.1 15.3 23 23 A G B S+j 64 0C 33 40,-1.4 42,-1.3 -2,-0.3 3,-0.2 -0.294 71.0 121.3 -70.8 64.1 17.1 22.6 12.6 24 24 A S >> + 0 0 0 -2,-3.0 3,-2.4 -5,-0.2 4,-1.7 0.122 16.0 124.0-114.6 21.8 14.4 23.6 15.1 25 25 A C H 3> S+ 0 0 21 1,-0.3 4,-2.2 2,-0.2 5,-0.4 0.795 73.2 64.5 -51.7 -28.1 14.1 27.4 14.7 26 26 A W H 3> S+ 0 0 5 -3,-0.2 4,-0.9 1,-0.2 -1,-0.3 0.805 106.5 43.6 -65.0 -28.9 10.4 26.8 14.0 27 27 A A H <> S+ 0 0 0 -3,-2.4 4,-3.5 3,-0.2 5,-0.3 0.932 113.2 47.8 -81.0 -51.8 10.0 25.5 17.5 28 28 A F H X S+ 0 0 12 -4,-1.7 4,-1.7 2,-0.2 -2,-0.2 0.885 115.9 42.9 -58.3 -43.7 12.1 28.1 19.4 29 29 A S H X S+ 0 0 4 -4,-2.2 4,-1.8 -5,-0.2 -1,-0.2 0.936 117.3 47.6 -69.1 -46.5 10.5 31.1 17.7 30 30 A T H X S+ 0 0 0 -4,-0.9 4,-1.5 -5,-0.4 3,-0.3 0.957 112.6 47.4 -57.8 -55.5 7.0 29.6 18.0 31 31 A V H X S+ 0 0 0 -4,-3.5 4,-2.9 1,-0.2 -1,-0.2 0.859 108.1 57.4 -57.0 -37.0 7.4 28.6 21.7 32 32 A S H X S+ 0 0 3 -4,-1.7 4,-2.1 -5,-0.3 -1,-0.2 0.899 105.1 48.9 -62.5 -43.1 8.8 32.1 22.5 33 33 A T H X S+ 0 0 0 -4,-1.8 4,-2.6 -3,-0.3 -1,-0.2 0.816 112.1 51.2 -67.1 -28.9 5.7 33.9 21.2 34 34 A V H X S+ 0 0 0 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.950 108.3 49.4 -71.3 -48.2 3.6 31.5 23.3 35 35 A E H X S+ 0 0 1 -4,-2.9 4,-1.4 1,-0.2 11,-0.3 0.876 115.0 49.5 -55.5 -37.0 5.6 32.2 26.4 36 36 A S H X S+ 0 0 1 -4,-2.1 4,-2.6 2,-0.2 3,-0.3 0.962 108.8 45.1 -69.2 -56.7 5.1 35.9 25.6 37 37 A I H X S+ 0 0 1 -4,-2.6 4,-1.9 1,-0.2 5,-0.2 0.887 112.4 56.5 -57.6 -35.6 1.4 36.0 25.0 38 38 A N H X S+ 0 0 7 -4,-2.3 4,-3.0 -5,-0.2 6,-0.5 0.893 109.5 43.3 -62.9 -40.7 1.0 33.9 28.1 39 39 A Q H X S+ 0 0 24 -4,-1.4 4,-2.2 -3,-0.3 -1,-0.2 0.893 111.7 54.0 -71.6 -40.0 2.9 36.4 30.3 40 40 A I H < S+ 0 0 46 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.845 119.6 34.9 -60.9 -34.5 1.1 39.4 28.8 41 41 A R H < S+ 0 0 129 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.862 131.1 25.7 -89.6 -42.3 -2.2 37.7 29.6 42 42 A T H < S- 0 0 51 -4,-3.0 -3,-0.2 2,-0.2 -2,-0.2 0.560 93.6-123.5-103.3 -9.5 -1.6 35.9 32.9 43 43 A G S < S+ 0 0 43 -4,-2.2 2,-0.4 -5,-0.3 -4,-0.2 0.383 74.7 121.0 82.5 -5.3 1.2 37.9 34.4 44 44 A N - 0 0 46 -6,-0.5 2,-0.7 2,-0.0 -1,-0.3 -0.787 52.7-154.2 -98.1 132.0 3.2 34.7 34.6 45 45 A L + 0 0 26 -2,-0.4 180,-0.4 -3,-0.1 2,-0.4 -0.924 26.3 169.4-105.0 113.0 6.6 34.4 32.9 46 46 A I - 0 0 11 -2,-0.7 2,-0.7 -11,-0.3 -32,-0.1 -0.989 33.7-130.3-130.6 135.0 7.1 30.7 32.2 47 47 A S - 0 0 29 -2,-0.4 37,-3.1 1,-0.0 38,-0.5 -0.727 32.1-155.2 -86.1 117.8 9.8 29.0 30.0 48 48 A L B -K 83 0D 0 -2,-0.7 2,-0.6 35,-0.3 35,-0.3 -0.398 18.2 -95.4 -92.8 168.4 8.1 26.5 27.7 49 49 A S > + 0 0 0 33,-3.1 4,-0.9 1,-0.2 33,-0.2 -0.736 28.3 175.6 -92.9 115.2 9.3 23.3 26.0 50 50 A E H > S+ 0 0 1 -2,-0.6 4,-2.3 1,-0.2 -1,-0.2 0.908 84.1 63.4 -73.8 -44.0 10.6 23.4 22.4 51 51 A Q H > S+ 0 0 3 36,-0.3 4,-3.1 2,-0.2 5,-0.3 0.843 94.1 60.1 -49.6 -42.4 11.5 19.7 22.7 52 52 A Q H > S+ 0 0 2 35,-0.4 4,-3.6 1,-0.2 3,-0.4 0.984 108.5 44.0 -50.6 -63.8 7.9 18.7 23.1 53 53 A L H X S+ 0 0 0 -4,-0.9 4,-0.9 1,-0.3 -2,-0.2 0.894 111.6 53.9 -45.3 -52.8 7.1 20.2 19.7 54 54 A V H < S+ 0 0 3 -4,-2.3 3,-0.4 1,-0.2 8,-0.3 0.928 119.9 33.1 -49.1 -49.8 10.2 18.6 18.2 55 55 A D H < S+ 0 0 8 -4,-3.1 41,-0.4 -3,-0.4 -2,-0.2 0.872 126.2 37.1 -77.3 -40.2 9.1 15.1 19.4 56 56 A b H < S+ 0 0 16 -4,-3.6 2,-0.2 -5,-0.3 -1,-0.2 0.088 91.7 89.7-104.1 25.0 5.3 15.3 19.3 57 57 A N >< + 0 0 10 -4,-0.9 3,-3.6 -3,-0.4 5,-0.2 -0.415 41.8 174.0-124.4 62.9 4.6 17.4 16.1 58 58 A K T 3 S+ 0 0 146 1,-0.3 -1,-0.2 -2,-0.2 -2,-0.0 0.719 77.3 65.6 -33.8 -42.4 4.3 15.0 13.1 59 59 A K T 3 S+ 0 0 129 11,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.800 105.0 48.6 -57.7 -30.0 3.3 17.9 10.8 60 60 A N S < S- 0 0 8 -3,-3.6 6,-0.2 -7,-0.2 5,-0.0 -0.417 90.2-117.5-100.5-176.9 6.7 19.4 11.3 61 61 A H > - 0 0 120 4,-2.6 3,-3.0 1,-0.3 5,-0.1 -0.222 27.4-131.5-125.2 53.3 10.1 17.7 11.0 62 62 A G T > S- 0 0 2 -8,-0.3 3,-1.0 1,-0.3 -1,-0.3 -0.090 88.8 -6.6 43.1-129.3 12.0 17.7 14.2 63 63 A a T 3 S+ 0 0 36 1,-0.3 -40,-1.4 -39,-0.1 -1,-0.3 0.575 129.3 72.9 -72.4 -6.0 15.6 18.8 13.6 64 64 A K B < S-j 23 0C 194 -3,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.090 111.5 -84.4 -95.8 23.4 14.9 18.8 9.9 65 65 A G < - 0 0 23 -42,-1.3 -4,-2.6 -3,-1.0 -1,-0.3 -0.249 45.2-163.7 104.1 168.4 12.7 21.9 9.8 66 66 A G - 0 0 39 -6,-0.2 2,-0.3 -5,-0.1 -6,-0.1 -0.962 16.6-103.6-172.1-173.8 9.1 23.0 10.4 67 67 A A > - 0 0 44 -2,-0.3 4,-2.1 1,-0.1 5,-0.1 -0.987 19.1-127.6-138.0 148.1 6.4 25.7 9.9 68 68 A F H > S+ 0 0 17 -2,-0.3 4,-2.3 1,-0.2 5,-0.3 0.917 104.3 53.9 -53.1 -56.1 4.7 28.3 12.0 69 69 A V H > S+ 0 0 37 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.920 110.9 44.4 -49.9 -54.4 1.1 27.3 11.3 70 70 A Y H > S+ 0 0 99 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.958 110.4 54.0 -61.6 -49.0 1.5 23.7 12.3 71 71 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 3,-0.5 0.952 113.9 42.1 -46.4 -61.2 3.4 24.4 15.5 72 72 A Y H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.3 -1,-0.2 0.947 113.4 52.9 -49.9 -54.7 0.7 26.7 16.7 73 73 A Q H X S+ 0 0 60 -4,-2.8 4,-2.9 -5,-0.3 -1,-0.3 0.822 109.3 51.1 -52.1 -35.9 -2.0 24.3 15.5 74 74 A Y H X S+ 0 0 25 -4,-2.8 4,-3.9 -3,-0.5 5,-0.4 0.999 107.5 49.1 -64.7 -66.9 -0.3 21.5 17.5 75 75 A I H <>S+ 0 0 0 -4,-2.2 5,-1.3 1,-0.2 4,-0.3 0.810 117.0 45.9 -39.9 -39.9 -0.1 23.4 20.8 76 76 A I H ><5S+ 0 0 39 -4,-2.3 3,-1.4 -5,-0.3 -1,-0.2 0.965 115.7 43.2 -70.1 -55.6 -3.7 24.3 20.3 77 77 A D H 3<5S+ 0 0 120 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.913 111.2 55.1 -56.4 -47.3 -4.9 20.8 19.3 78 78 A N T 3<5S- 0 0 50 -4,-3.9 -1,-0.3 -5,-0.2 -2,-0.2 0.589 112.3-121.9 -65.0 -10.8 -2.8 19.2 22.0 79 79 A G T < 5S- 0 0 37 -3,-1.4 2,-0.2 -5,-0.4 -3,-0.2 0.535 73.4 -14.7 81.3 6.9 -4.5 21.4 24.6 80 80 A G < - 0 0 0 -5,-1.3 2,-0.3 -6,-0.2 24,-0.3 -0.823 66.6-102.3 149.9 171.4 -1.4 23.0 25.9 81 81 A I B -L 103 0E 0 22,-2.8 22,-2.1 -2,-0.2 21,-0.8 -0.939 29.3-124.1-128.8 150.2 2.4 22.9 26.1 82 82 A D - 0 0 3 -2,-0.3 -33,-3.1 -33,-0.2 -30,-0.1 -0.467 32.4 -92.6 -91.7 165.3 4.8 21.8 28.9 83 83 A T B > -K 48 0D 5 -35,-0.3 4,-1.5 -2,-0.1 -35,-0.3 -0.294 28.3-114.9 -75.1 159.7 7.6 23.7 30.6 84 84 A E T 4 S+ 0 0 45 -37,-3.1 5,-0.2 1,-0.2 -36,-0.1 0.761 114.9 56.3 -60.8 -28.8 11.3 23.8 29.6 85 85 A A T 4 S+ 0 0 80 -38,-0.5 -1,-0.2 1,-0.2 -37,-0.1 0.934 108.5 40.1 -74.0 -48.5 12.0 22.1 33.0 86 86 A N T 4 S+ 0 0 67 1,-0.3 -2,-0.2 14,-0.1 -1,-0.2 0.736 130.4 29.7 -73.8 -23.0 9.7 19.0 32.7 87 87 A Y S < S- 0 0 3 -4,-1.5 -35,-0.4 12,-0.0 -36,-0.3 -0.531 89.6-164.2-135.4 65.4 10.6 18.4 29.1 88 88 A P - 0 0 53 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 0.007 24.2-102.2 -52.7 156.9 14.1 19.7 28.6 89 89 A Y + 0 0 43 -5,-0.2 -40,-0.0 1,-0.1 -5,-0.0 -0.613 34.2 177.2 -82.4 140.4 15.6 20.5 25.2 90 90 A K - 0 0 142 -2,-0.3 -1,-0.1 2,-0.2 3,-0.1 0.452 38.2-127.0-123.3 -6.6 18.1 17.9 23.8 91 91 A A S S+ 0 0 37 1,-0.1 2,-0.3 -71,-0.1 -68,-0.1 0.732 88.4 78.7 63.5 21.3 19.0 19.3 20.3 92 92 A V S S- 0 0 95 -70,-0.1 -2,-0.2 -30,-0.0 -1,-0.1 -0.924 86.1-109.4-159.3 131.0 18.1 15.9 18.9 93 93 A Q + 0 0 93 -2,-0.3 -38,-0.1 -39,-0.1 -42,-0.0 -0.226 40.1 168.1 -65.7 152.2 14.6 14.5 18.2 94 94 A G - 0 0 23 -43,-0.2 3,-0.1 3,-0.0 -32,-0.0 -0.934 40.6 -58.8-153.5 175.1 13.0 11.7 20.2 95 95 A P - 0 0 119 0, 0.0 2,-0.5 0, 0.0 -39,-0.1 -0.289 65.0 -96.3 -61.2 143.2 9.7 9.8 20.9 96 96 A b - 0 0 73 -41,-0.4 2,-0.1 -42,-0.1 -44,-0.1 -0.478 42.2-158.5 -66.1 114.9 6.9 11.9 22.1 97 97 A R - 0 0 124 -2,-0.5 2,-0.2 1,-0.1 -3,-0.0 -0.412 30.6 -94.6 -83.7 168.6 6.8 11.7 25.9 98 98 A A - 0 0 95 -2,-0.1 2,-0.3 1,-0.0 -1,-0.1 -0.619 50.5-157.8 -82.6 147.9 3.6 12.5 27.8 99 99 A A - 0 0 28 -2,-0.2 2,-0.3 -19,-0.1 -12,-0.0 -0.958 19.4-114.7-137.4 152.8 3.5 16.1 28.9 100 100 A K - 0 0 129 -2,-0.3 2,-1.6 -17,-0.1 3,-0.3 -0.586 28.8-129.9 -79.3 136.1 1.8 18.5 31.4 101 101 A K + 0 0 122 -2,-0.3 -19,-0.2 1,-0.2 3,-0.1 -0.574 47.8 151.7 -86.8 77.0 -0.4 21.1 29.8 102 102 A V + 0 0 34 -2,-1.6 2,-0.4 -21,-0.8 -1,-0.2 0.950 63.8 28.0 -71.9 -50.2 1.0 24.1 31.6 103 103 A V B -L 81 0E 2 -22,-2.1 -22,-2.8 -3,-0.3 2,-0.3 -0.947 67.6-173.5-121.5 136.6 0.2 26.8 29.0 104 104 A R - 0 0 144 -2,-0.4 2,-0.3 -24,-0.3 -28,-0.1 -0.871 6.1-159.2-125.1 155.9 -2.6 26.9 26.4 105 105 A I - 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