==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-SEP-05 2C0Y . COMPND 2 MOLECULE: PROCATHEPSIN S; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR G.KAULMANN,G.J.PALM,K.SCHILLING,R.HILGENFELD,B.WIEDERANDERS . 308 2 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14339.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 208 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 14.9 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 24 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.3 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 1 0 0 2 0 0 1 2 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 0 PARALLEL BRIDGES PER LADDER . 4 2 1 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 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 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 3 A L 0 0 170 0, 0.0 2,-0.4 0, 0.0 32,-0.1 0.000 360.0 360.0 360.0-123.1 20.2 86.2 23.2 2 4 A H - 0 0 170 31,-0.1 2,-0.0 1,-0.0 0, 0.0 -0.907 360.0-122.6-113.3 139.2 21.2 86.3 19.5 3 5 A K - 0 0 93 -2,-0.4 3,-0.1 1,-0.1 30,-0.1 -0.299 22.4-116.4 -74.8 159.7 21.3 83.2 17.2 4 6 A D > - 0 0 61 1,-0.2 3,-2.9 -2,-0.0 4,-0.4 -0.847 17.0-156.2 -99.5 105.9 24.4 82.2 15.4 5 7 A P G > S+ 0 0 82 0, 0.0 3,-1.6 0, 0.0 4,-0.4 0.784 90.5 69.0 -51.0 -29.0 23.7 82.5 11.6 6 8 A T G 3 S+ 0 0 103 1,-0.3 4,-0.3 2,-0.1 3,-0.2 0.708 98.8 51.1 -64.9 -17.7 26.5 79.9 10.9 7 9 A L G <> S+ 0 0 37 -3,-2.9 4,-2.6 1,-0.2 -1,-0.3 0.479 79.5 101.0 -97.3 -2.3 24.2 77.3 12.5 8 10 A D H <> S+ 0 0 63 -3,-1.6 4,-2.0 -4,-0.4 5,-0.2 0.879 82.3 47.9 -47.3 -50.3 21.1 78.2 10.4 9 11 A H H > S+ 0 0 115 -4,-0.4 4,-2.4 1,-0.2 -1,-0.2 0.908 113.5 46.8 -61.8 -43.2 21.5 75.3 8.1 10 12 A H H > S+ 0 0 114 -4,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.855 110.2 53.5 -67.2 -35.3 22.0 72.8 10.9 11 13 A W H X S+ 0 0 7 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.873 110.2 48.2 -65.2 -38.4 19.0 74.2 12.8 12 14 A H H X S+ 0 0 100 -4,-2.0 4,-2.3 -5,-0.3 -2,-0.2 0.928 111.9 49.0 -66.6 -47.0 17.0 73.7 9.6 13 15 A L H X S+ 0 0 69 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.898 110.6 51.2 -59.8 -41.5 18.3 70.1 9.3 14 16 A W H X S+ 0 0 18 -4,-2.7 4,-1.9 2,-0.2 6,-0.2 0.920 109.2 49.6 -64.5 -44.1 17.5 69.4 12.9 15 17 A K H X>S+ 0 0 38 -4,-2.1 5,-2.3 1,-0.2 4,-0.7 0.947 112.1 48.1 -60.1 -47.7 13.9 70.6 12.6 16 18 A K H ><5S+ 0 0 168 -4,-2.3 3,-0.8 1,-0.2 -1,-0.2 0.904 107.6 56.3 -60.6 -41.5 13.3 68.5 9.5 17 19 A T H 3<5S+ 0 0 101 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.907 119.7 29.8 -58.6 -42.2 14.8 65.4 11.2 18 20 A Y H 3<5S- 0 0 78 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.311 109.4-115.9-102.6 10.8 12.4 65.6 14.1 19 21 A G T <<5 + 0 0 58 -3,-0.8 -3,-0.2 -4,-0.7 2,-0.2 0.819 46.7 179.9 61.7 33.3 9.5 67.2 12.3 20 22 A K < + 0 0 45 -5,-2.3 2,-0.4 -6,-0.2 -1,-0.2 -0.459 4.7 177.9 -68.1 135.3 9.6 70.3 14.4 21 23 A Q - 0 0 144 -2,-0.2 2,-0.8 -5,-0.0 -1,-0.0 -0.948 13.5-165.5-141.5 117.1 6.9 72.8 13.3 22 24 A Y + 0 0 26 -2,-0.4 6,-0.3 1,-0.1 4,-0.1 -0.845 15.3 167.3-109.9 100.5 6.5 76.1 15.2 23 25 A K + 0 0 188 -2,-0.8 2,-0.3 4,-0.1 -1,-0.1 0.568 50.3 89.6 -87.6 -10.9 3.1 77.7 14.2 24 26 A E S >> S- 0 0 148 1,-0.1 3,-1.8 2,-0.0 4,-0.6 -0.692 90.1 -98.6 -90.3 141.3 3.0 80.4 16.9 25 27 A K T 34 S+ 0 0 185 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.1 -0.323 105.2 4.6 -60.5 132.2 4.5 83.7 16.2 26 28 A N T 3> S+ 0 0 112 -4,-0.1 4,-1.7 1,-0.1 -1,-0.3 0.349 98.2 109.6 75.5 -5.8 8.0 84.2 17.6 27 29 A E H <> S+ 0 0 38 -3,-1.8 4,-2.8 2,-0.2 5,-0.3 0.958 72.0 59.7 -62.3 -48.0 8.1 80.6 18.8 28 30 A E H X S+ 0 0 77 -4,-0.6 4,-2.7 -6,-0.3 -1,-0.2 0.908 106.0 46.0 -41.9 -58.8 10.6 79.7 16.1 29 31 A A H > S+ 0 0 58 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.881 112.8 49.2 -55.9 -46.0 13.2 82.2 17.4 30 32 A V H X S+ 0 0 82 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.924 112.1 48.7 -61.7 -44.8 12.7 81.1 21.1 31 33 A R H X S+ 0 0 24 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.926 107.1 56.1 -60.8 -45.3 13.1 77.5 20.1 32 34 A R H X S+ 0 0 11 -4,-2.7 4,-2.3 -5,-0.3 -1,-0.2 0.884 107.6 48.7 -55.0 -42.2 16.3 78.3 18.1 33 35 A L H X S+ 0 0 47 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.859 110.9 49.0 -69.0 -36.4 17.9 79.9 21.1 34 36 A I H X S+ 0 0 36 -4,-1.8 4,-2.4 2,-0.2 5,-0.2 0.940 111.1 52.0 -67.4 -42.4 17.1 76.9 23.4 35 37 A W H X S+ 0 0 8 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.904 108.5 49.7 -59.5 -44.0 18.5 74.6 20.8 36 38 A E H X S+ 0 0 28 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.898 109.9 50.6 -64.6 -39.5 21.7 76.5 20.5 37 39 A K H X S+ 0 0 143 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.911 112.9 45.8 -64.6 -41.9 22.2 76.5 24.3 38 40 A N H X S+ 0 0 26 -4,-2.4 4,-3.5 26,-0.3 -2,-0.2 0.887 109.4 56.1 -68.5 -35.9 21.6 72.7 24.4 39 41 A L H X S+ 0 0 55 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.896 108.8 46.5 -61.4 -43.1 24.0 72.2 21.4 40 42 A K H X S+ 0 0 138 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.894 113.3 49.5 -67.8 -37.5 26.8 74.0 23.3 41 43 A F H X S+ 0 0 88 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.962 114.2 45.1 -64.5 -48.0 26.0 71.9 26.4 42 44 A V H X S+ 0 0 7 -4,-3.5 4,-2.4 1,-0.2 16,-0.3 0.910 113.0 51.1 -60.0 -45.5 26.0 68.7 24.4 43 45 A M H X S+ 0 0 99 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.939 111.5 46.0 -58.6 -50.8 29.2 69.7 22.5 44 46 A L H X S+ 0 0 74 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.879 113.1 50.0 -62.9 -38.6 31.1 70.5 25.7 45 47 A H H X S+ 0 0 11 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.895 111.2 47.5 -68.9 -39.4 30.0 67.3 27.4 46 48 A N H X S+ 0 0 36 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.861 108.3 56.0 -70.1 -31.2 31.0 65.1 24.5 47 49 A L H X S+ 0 0 88 -4,-2.1 4,-0.9 2,-0.2 -2,-0.2 0.952 110.0 45.7 -61.3 -48.9 34.3 66.9 24.3 48 50 A E H ><>S+ 0 0 64 -4,-2.0 5,-2.0 1,-0.2 3,-0.6 0.884 111.6 53.1 -60.6 -39.3 34.9 65.9 27.9 49 51 A H H ><5S+ 0 0 66 -4,-2.2 3,-2.1 1,-0.3 5,-0.3 0.873 102.4 56.9 -64.6 -37.8 33.6 62.4 27.1 50 52 A S H 3<5S+ 0 0 92 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.738 105.2 53.5 -66.3 -20.0 36.2 62.1 24.3 51 53 A M T <<5S- 0 0 119 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.104 125.7-106.2 -99.1 20.3 38.8 62.9 27.0 52 54 A G T < 5S+ 0 0 65 -3,-2.1 -3,-0.2 -5,-0.1 -2,-0.1 0.804 81.0 130.7 62.2 35.6 37.4 60.0 29.1 53 55 A M < + 0 0 109 -5,-2.0 2,-0.3 -8,-0.2 -4,-0.2 0.523 65.9 34.8 -95.5 -6.6 35.6 62.2 31.6 54 56 A H - 0 0 53 -5,-0.3 -2,-0.1 -6,-0.2 -1,-0.1 -0.989 63.2-138.0-146.3 154.1 32.3 60.5 31.6 55 57 A S S S+ 0 0 41 -2,-0.3 189,-2.2 189,-0.3 2,-0.3 0.376 92.8 41.5 -90.4 3.6 30.8 57.0 31.2 56 58 A Y E -A 243 0A 5 187,-0.3 2,-0.2 190,-0.1 187,-0.2 -0.981 68.2-147.3-147.3 156.9 28.0 58.4 29.0 57 59 A D E -A 242 0A 26 185,-1.9 184,-2.5 -2,-0.3 185,-1.0 -0.732 14.6-127.7-121.3 171.6 27.6 61.0 26.2 58 60 A L E -A 240 0A 0 -16,-0.3 2,-0.3 182,-0.2 182,-0.2 -0.744 16.1-167.8-118.3 164.7 24.8 63.3 25.0 59 61 A G - 0 0 8 180,-2.5 2,-1.8 -2,-0.2 224,-0.1 -0.987 35.7-107.9-149.3 156.7 22.9 64.1 21.8 60 62 A M + 0 0 26 -2,-0.3 179,-0.1 2,-0.1 -21,-0.0 -0.602 56.0 166.1 -84.5 78.5 20.5 66.7 20.4 61 63 A N > - 0 0 8 -2,-1.8 3,-2.1 177,-0.1 221,-0.1 -0.062 59.3 -70.7 -78.9-167.3 17.4 64.4 20.5 62 64 A H G > S+ 0 0 17 1,-0.3 3,-0.5 219,-0.2 -1,-0.1 0.619 131.1 64.6 -63.4 -13.2 13.8 65.7 20.1 63 65 A L G > + 0 0 21 175,-0.2 3,-2.4 1,-0.2 -1,-0.3 0.474 69.5 104.0 -87.9 -1.6 14.0 67.4 23.5 64 66 A G G < S+ 0 0 0 -3,-2.1 -26,-0.3 1,-0.3 -1,-0.2 0.610 85.6 41.0 -56.3 -12.9 16.8 69.7 22.3 65 67 A D G < S+ 0 0 4 -3,-0.5 -1,-0.3 -4,-0.1 -30,-0.1 0.150 81.1 145.9-120.8 16.9 14.3 72.6 22.0 66 68 A M < - 0 0 21 -3,-2.4 2,-0.1 -32,-0.1 -3,-0.1 -0.345 38.9-138.6 -64.0 131.5 12.3 72.0 25.2 67 69 A T > - 0 0 26 -2,-0.1 4,-2.7 1,-0.1 5,-0.2 -0.335 25.2-103.6 -84.4 168.9 11.0 75.2 26.9 68 70 A S H > S+ 0 0 106 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.890 123.7 51.4 -57.5 -42.8 10.9 76.0 30.6 69 71 A E H > S+ 0 0 159 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.951 110.7 46.0 -61.3 -51.9 7.2 75.3 30.5 70 72 A E H > S+ 0 0 66 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.873 110.5 53.2 -62.4 -37.7 7.6 71.9 28.9 71 73 A V H X S+ 0 0 43 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.914 107.2 55.0 -61.9 -40.9 10.4 70.9 31.3 72 74 A M H < S+ 0 0 122 -4,-2.1 3,-0.2 2,-0.2 -2,-0.2 0.960 109.1 44.2 -55.9 -57.0 8.0 71.9 34.1 73 75 A S H >< S+ 0 0 40 -4,-2.1 3,-2.3 1,-0.2 -1,-0.2 0.942 112.5 53.7 -52.9 -50.0 5.2 69.5 33.0 74 76 A L H >< S+ 0 0 12 -4,-2.4 3,-0.8 1,-0.3 -1,-0.2 0.851 109.9 47.2 -53.7 -40.6 7.8 66.8 32.4 75 77 A M T 3< S+ 0 0 31 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.109 103.6 65.4 -91.1 21.8 9.1 67.2 35.9 76 78 A S T < + 0 0 45 -3,-2.3 -1,-0.2 82,-0.1 -2,-0.2 0.228 67.9 98.6-123.4 8.7 5.6 67.1 37.3 77 79 A S S < S+ 0 0 0 -3,-0.8 84,-2.5 178,-0.6 2,-0.7 0.844 72.6 70.7 -66.2 -34.2 4.6 63.6 36.4 78 80 A L B +b 161 0B 18 177,-1.0 2,-0.9 82,-0.2 84,-0.2 -0.765 48.5 178.2 -96.4 116.3 5.4 62.2 39.8 79 81 A R - 0 0 106 82,-2.4 176,-0.1 -2,-0.7 -1,-0.1 -0.665 27.8-170.8-105.7 71.8 3.2 63.0 42.8 80 82 A V - 0 0 49 -2,-0.9 3,-0.1 174,-0.2 82,-0.1 -0.400 12.5-133.8 -68.0 139.6 5.3 60.8 45.1 81 83 A P - 0 0 40 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.155 36.8 -74.4 -81.7-177.6 3.9 60.2 48.6 82 84 A S > - 0 0 40 1,-0.1 3,-1.5 3,-0.1 0, 0.0 -0.504 40.5-121.2 -77.0 149.4 5.8 60.4 51.9 83 85 A Q G > S+ 0 0 46 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.949 112.9 53.3 -55.0 -53.7 8.3 57.6 52.6 84 86 A W G 3 S+ 0 0 213 1,-0.3 -1,-0.3 3,-0.1 4,-0.1 0.472 99.1 68.7 -63.3 -0.4 6.6 56.6 55.9 85 87 A Q G < S+ 0 0 122 -3,-1.5 2,-0.5 2,-0.1 -1,-0.3 0.166 77.4 100.5-103.6 16.4 3.4 56.4 53.9 86 88 A R S < S- 0 0 13 -3,-1.7 2,-2.0 -5,-0.1 -3,-0.0 -0.902 74.9-130.7-108.1 126.2 4.4 53.3 51.9 87 89 A N - 0 0 118 -2,-0.5 120,-0.8 1,-0.1 2,-0.7 -0.528 32.8-163.8 -73.8 85.7 3.2 49.9 52.9 88 90 A I B +c 207 0C 75 -2,-2.0 120,-0.2 1,-0.1 -1,-0.1 -0.640 34.0 126.3 -80.0 110.4 6.7 48.3 52.8 89 91 A T 0 0 85 118,-1.1 -1,-0.1 -2,-0.7 117,-0.1 0.422 360.0 360.0-123.6 -98.9 6.4 44.5 52.7 90 92 A Y 0 0 80 118,-0.1 116,-0.0 129,-0.0 129,-0.0 0.949 360.0 360.0 58.2 360.0 8.1 42.2 50.1 91 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 92 99 A I 0 0 211 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 127.6 21.9 34.9 45.5 93 100 A L - 0 0 38 129,-0.0 125,-0.1 1,-0.0 124,-0.0 -0.936 360.0 -94.6-137.5 158.4 21.3 36.5 42.2 94 101 A P - 0 0 70 0, 0.0 127,-0.1 0, 0.0 3,-0.0 -0.326 33.2-122.7 -69.4 155.0 22.7 36.7 38.6 95 102 A D S S+ 0 0 121 1,-0.1 2,-0.3 170,-0.0 -2,-0.0 0.704 93.0 29.3 -70.9 -20.3 25.2 39.5 37.8 96 103 A S - 0 0 65 168,-0.1 2,-0.3 125,-0.0 168,-0.2 -0.987 60.7-179.6-142.6 152.0 22.9 40.7 35.0 97 104 A V E +D 263 0C 20 166,-2.8 166,-1.9 -2,-0.3 2,-0.3 -0.989 7.4 174.5-151.1 139.2 19.3 40.7 34.0 98 105 A D E > -D 262 0C 26 -2,-0.3 3,-1.8 164,-0.2 4,-0.5 -0.795 13.0-165.3-148.3 99.9 17.3 42.0 31.0 99 106 A W T 3 >S+ 0 0 18 162,-2.6 5,-2.2 -2,-0.3 3,-0.4 0.617 85.6 74.1 -62.3 -11.5 13.6 41.2 30.9 100 107 A R T > 5S+ 0 0 99 161,-0.3 3,-1.7 1,-0.2 -1,-0.3 0.856 88.3 60.7 -69.7 -31.6 13.6 42.1 27.3 101 108 A E T < 5S+ 0 0 161 -3,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.791 105.0 48.3 -64.9 -25.9 15.4 38.9 26.6 102 109 A K T 3 5S- 0 0 124 -4,-0.5 -1,-0.3 -3,-0.4 -2,-0.2 0.307 117.3-114.1 -96.4 9.9 12.4 37.0 28.0 103 110 A G T < 5S+ 0 0 28 -3,-1.7 -3,-0.2 1,-0.1 -2,-0.1 0.875 79.3 126.5 62.2 38.2 9.9 39.1 26.0 104 111 A C < + 0 0 1 -5,-2.2 2,-0.4 157,-0.1 -4,-0.2 0.275 51.5 76.7-108.9 11.8 8.4 40.8 29.0 105 112 A V - 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