==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-MAY-11 3RXH . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR J.YAMANE,M.YAO,Y.ZHOU,I.TANAKA . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9301.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 60.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 30.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 15 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 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 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 3 2 2 5 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 19 A I 0 0 2 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 124.7 -8.0 -8.5 14.5 2 20 A V B +A 171 0A 10 169,-3.0 169,-2.0 1,-0.2 123,-0.1 -0.890 360.0 5.1-102.3 130.3 -10.3 -9.3 17.5 3 21 A G S S+ 0 0 47 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.746 102.6 120.1 73.5 25.9 -12.0 -6.4 19.4 4 22 A G - 0 0 34 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.018 57.3-110.6 -99.9-156.4 -10.7 -3.8 16.9 5 23 A Y E -B 137 0B 96 132,-2.6 132,-3.1 -3,-0.1 2,-0.5 -0.941 34.6 -88.9-139.0 159.2 -12.4 -1.3 14.7 6 24 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.610 36.9-150.8 -69.1 118.0 -12.9 -0.8 10.9 7 25 A a - 0 0 18 128,-2.0 -1,-0.2 -2,-0.5 129,-0.1 0.896 35.5-112.5 -57.8 -45.2 -9.8 1.3 9.9 8 26 A G > - 0 0 25 127,-0.5 3,-1.8 -3,-0.1 4,-0.3 -0.040 47.5 -57.8 107.0 139.4 -11.5 3.1 7.0 9 27 A A T 3 S- 0 0 52 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.263 117.5 -11.7 -59.5 125.1 -10.5 2.6 3.4 10 28 A N T 3 S+ 0 0 24 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.651 92.0 126.0 62.1 22.4 -6.8 3.3 2.6 11 29 A T S < S+ 0 0 85 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.541 74.3 50.4 -82.9 -9.8 -6.2 5.0 6.0 12 30 A V S > S+ 0 0 7 -4,-0.3 3,-1.9 87,-0.1 -1,-0.2 -0.727 74.1 175.6-123.8 75.6 -3.3 2.5 6.6 13 31 A P T 3 S+ 0 0 30 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.595 72.4 55.7 -71.6 -11.2 -1.5 3.1 3.3 14 32 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.504 81.6 108.9 -90.9 -10.4 1.5 0.9 4.1 15 33 A Q E < -J 28 0C 5 -3,-1.9 37,-0.4 13,-0.2 36,-0.4 -0.562 49.7-174.0 -71.8 125.1 -0.6 -2.2 4.8 16 34 A V E -J 27 0C 0 11,-2.4 11,-1.2 -2,-0.4 2,-0.5 -0.848 20.0-139.0-115.9 155.9 -0.4 -4.8 2.1 17 35 A S E -JK 26 49C 0 32,-2.4 32,-2.8 -2,-0.3 2,-0.5 -0.968 14.6-143.8-108.4 129.3 -2.2 -8.1 1.5 18 36 A L E -JK 25 48C 0 7,-3.1 6,-2.4 -2,-0.5 7,-1.0 -0.856 24.0-168.4 -91.5 126.5 -0.1 -11.1 0.3 19 37 A N E +JK 23 47C 21 28,-2.8 28,-2.5 -2,-0.5 4,-0.2 -0.966 30.9 166.6-127.0 127.6 -2.2 -13.1 -2.1 20 38 A S S S- 0 0 30 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.319 98.1 -45.2-125.9 47.6 -1.6 -16.6 -3.6 21 39 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.179 140.9 26.1 102.3 -11.3 -5.1 -17.1 -5.0 22 40 A Y S S- 0 0 132 -4,-0.0 -2,-2.2 0, 0.0 2,-0.3 -0.935 102.6 -79.7-171.2 154.2 -6.4 -15.7 -1.7 23 41 A H E +J 19 0C 36 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.554 51.6 157.9 -64.1 129.6 -5.2 -13.5 1.1 24 42 A F E + 0 0 33 -6,-2.4 2,-0.3 1,-0.4 151,-0.2 0.493 58.4 6.0-129.1 -11.6 -2.9 -15.4 3.4 25 43 A b E -J 18 0C 6 -7,-1.0 -7,-3.1 151,-0.1 -1,-0.4 -0.982 61.3-120.7-165.5 156.7 -0.8 -12.8 5.2 26 44 A G E +J 17 0C 0 151,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.438 28.2 177.7 -91.3 173.7 -0.2 -9.1 5.8 27 45 A G E -J 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.2 2,-0.4 -0.956 24.4-118.5-163.5 173.6 2.9 -7.1 5.1 28 46 A S E -JL 15 36C 0 8,-2.6 8,-2.8 -2,-0.3 2,-0.5 -0.992 19.0-132.7-127.7 128.8 4.3 -3.6 5.3 29 47 A L E + L 0 35C 1 -15,-2.4 74,-2.4 -2,-0.4 6,-0.2 -0.674 27.4 172.3 -77.0 122.6 5.5 -1.5 2.4 30 48 A I E - 0 0 20 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.553 67.1 -7.5-112.9 -14.4 8.9 0.1 3.3 31 49 A N E > S- L 0 34C 47 3,-1.2 3,-0.8 70,-0.1 -1,-0.3 -0.943 89.1 -77.9-160.3-177.0 9.8 1.5 -0.1 32 50 A S T 3 S+ 0 0 40 -2,-0.3 62,-3.4 1,-0.2 60,-0.1 0.727 128.0 27.9 -59.0 -22.2 8.5 1.5 -3.6 33 51 A Q T 3 S+ 0 0 77 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.424 110.8 69.5-117.9 -1.8 10.0 -2.0 -4.3 34 52 A W E < -LM 31 89C 2 -3,-0.8 -4,-2.3 55,-0.2 -3,-1.2 -0.972 47.2-170.6-135.6 139.4 10.1 -3.8 -1.0 35 53 A V E -LM 29 88C 0 53,-2.7 53,-2.7 -2,-0.4 2,-0.4 -0.945 13.8-147.2-121.8 140.0 7.7 -5.3 1.6 36 54 A V E +LM 28 87C 0 -8,-2.8 -8,-2.6 -2,-0.4 2,-0.2 -0.921 33.0 147.6-104.3 135.3 8.5 -6.6 5.1 37 55 A S E - M 0 86C 0 49,-2.6 49,-2.2 -2,-0.4 2,-0.3 -0.742 49.8 -66.2-144.3-168.6 6.4 -9.5 6.4 38 56 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.684 32.6-132.3 -89.1 143.7 6.8 -12.6 8.7 39 57 A A G > S+ 0 0 3 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.836 108.5 64.4 -60.4 -33.0 9.1 -15.4 7.8 40 58 A H G 3 S+ 0 0 61 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.590 92.8 64.5 -70.2 -6.9 6.3 -17.8 8.6 41 59 A b G < S+ 0 0 4 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.417 76.4 130.1 -87.5 -1.4 4.4 -16.2 5.7 42 60 A Y < + 0 0 137 -3,-2.0 2,-0.3 -4,-0.1 -3,-0.0 -0.289 22.3 129.8 -57.8 132.9 7.0 -17.6 3.2 43 61 A K - 0 0 55 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.921 53.4 -99.0-165.0 167.8 5.6 -19.4 0.2 44 62 A S S S+ 0 0 98 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.450 94.3 41.6 -86.0 164.8 6.1 -19.3 -3.6 45 63 A G S S+ 0 0 67 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.889 73.7 171.8 70.6 43.3 3.8 -17.5 -6.0 46 64 A I - 0 0 10 -3,-0.3 21,-2.5 21,-0.1 2,-0.5 -0.720 18.6-167.8 -89.1 129.6 3.1 -14.4 -4.0 47 65 A Q E -KN 19 66C 51 -28,-2.5 -28,-2.8 -2,-0.4 2,-0.5 -0.983 17.9-139.8-108.9 128.4 1.3 -11.4 -5.4 48 66 A V E -KN 18 65C 0 17,-3.0 17,-2.7 -2,-0.5 2,-0.6 -0.763 13.3-159.5 -87.9 127.8 1.5 -8.2 -3.4 49 67 A R E -KN 17 64C 49 -32,-2.8 -32,-2.4 -2,-0.5 3,-0.3 -0.940 13.2-179.2-114.3 112.2 -1.7 -6.3 -3.2 50 68 A L E + N 0 63C 2 13,-2.9 13,-1.8 -2,-0.6 -34,-0.1 -0.664 60.4 33.3-105.0 161.1 -1.4 -2.6 -2.2 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.707 84.3 155.8 68.1 22.1 -4.1 0.0 -1.8 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.576 22.3 149.1 -84.9 139.7 -6.6 -2.5 -0.5 53 71 A D S S+ 0 0 13 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.345 81.5 30.9-116.2 -81.2 -9.6 -2.1 1.8 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.662 72.5-162.0 -74.6 112.2 -12.1 -4.7 0.8 55 73 A I T 3 S+ 0 0 31 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.605 86.8 54.1 -75.1 -8.8 -9.9 -7.6 -0.3 56 74 A N T 3 S+ 0 0 125 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.459 106.2 56.8 -99.4 -3.0 -12.8 -9.3 -2.2 57 75 A V S < S- 0 0 75 -3,-1.1 2,-0.9 76,-0.1 -4,-0.3 -0.993 77.1-129.3-134.3 133.5 -13.8 -6.2 -4.3 58 76 A V + 0 0 113 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.739 33.1 172.4 -79.9 109.0 -11.8 -4.1 -6.8 59 77 A E - 0 0 98 -2,-0.9 -1,-0.2 -5,-0.2 -7,-0.0 0.548 51.2 -99.7-102.5 -12.4 -12.5 -0.6 -5.4 60 78 A G S S+ 0 0 61 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.356 104.1 76.3 117.8 -3.8 -10.2 1.5 -7.6 61 79 A N + 0 0 69 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.326 67.7 118.8-114.6 7.1 -7.0 2.2 -5.5 62 80 A E - 0 0 30 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.361 42.3-166.0 -75.1 149.2 -5.3 -1.2 -5.7 63 81 A Q E -N 50 0C 39 -13,-1.8 -13,-2.9 -2,-0.1 2,-0.6 -0.986 8.0-161.5-127.3 125.0 -2.0 -2.0 -7.3 64 82 A F E +N 49 0C 75 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.947 17.9 169.6-106.8 117.5 -1.3 -5.7 -7.8 65 83 A I E -N 48 0C 14 -17,-2.7 -17,-3.0 -2,-0.6 2,-0.1 -0.994 28.8-128.8-135.3 125.6 2.4 -6.5 -8.3 66 84 A S E -N 47 0C 53 -2,-0.4 25,-3.0 -19,-0.3 26,-0.3 -0.399 28.5-111.2 -70.0 146.8 4.0 -10.0 -8.3 67 85 A A E -O 90 0C 16 -21,-2.5 23,-0.3 23,-0.2 3,-0.1 -0.615 21.8-167.1 -76.1 136.6 7.0 -10.7 -6.1 68 86 A S E S- 0 0 62 21,-2.7 2,-0.3 1,-0.4 22,-0.2 0.719 72.9 -3.2 -91.8 -29.4 10.3 -11.2 -7.9 69 87 A K E -O 89 0C 83 20,-1.2 20,-2.8 2,-0.0 2,-0.4 -0.984 56.1-149.7-159.3 153.5 12.0 -12.6 -4.9 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.968 8.5-163.1-123.1 142.2 11.6 -13.4 -1.2 71 89 A I E -O 87 0C 35 16,-3.1 16,-2.7 -2,-0.4 2,-0.2 -0.910 5.7-160.8-129.1 101.8 14.3 -13.3 1.4 72 90 A V E -O 86 0C 46 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.581 41.4 -90.0 -74.8 142.3 13.7 -15.1 4.7 73 91 A H > - 0 0 23 12,-2.3 3,-1.9 10,-0.3 -1,-0.1 -0.281 33.4-126.8 -55.2 136.2 16.0 -14.0 7.5 74 92 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.764 108.1 44.6 -58.8 -26.5 19.1 -16.3 7.6 75 93 A S T 3 S+ 0 0 71 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.221 79.1 138.0-104.0 11.0 18.5 -17.1 11.3 76 94 A Y < - 0 0 53 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.396 35.3-163.6 -60.0 127.6 14.8 -17.8 11.1 77 95 A N > - 0 0 68 5,-2.2 4,-2.0 -2,-0.1 5,-0.4 -0.973 7.5-162.0-113.8 114.2 13.8 -20.8 13.2 78 96 A S T 4 S+ 0 0 80 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.691 87.9 55.1 -71.5 -18.7 10.3 -22.1 12.3 79 97 A N T 4 S+ 0 0 151 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.934 123.8 22.2 -76.6 -48.5 10.0 -24.1 15.6 80 98 A T T 4 S- 0 0 75 2,-0.1 -2,-0.2 3,-0.0 -1,-0.1 0.590 96.9-132.4 -92.2 -14.6 10.7 -21.2 18.0 81 99 A L >< + 0 0 32 -4,-2.0 3,-0.8 1,-0.2 2,-0.2 0.611 48.4 159.9 62.1 18.8 9.7 -18.4 15.5 82 100 A N T 3 + 0 0 38 -5,-0.4 -5,-2.2 1,-0.2 -1,-0.2 -0.499 66.5 16.7 -67.1 136.6 12.9 -16.6 16.5 83 101 A N T 3 S- 0 0 18 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.907 79.7-179.9 63.6 47.0 13.8 -14.1 13.8 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.485 35.6 114.4 -80.8 74.9 10.3 -14.2 12.2 85 103 A I + 0 0 0 -2,-2.1 -12,-2.3 -47,-0.3 2,-0.3 -0.998 36.3 177.1-148.1 143.3 11.0 -11.7 9.4 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.6 -2,-0.3 2,-0.4 -0.993 18.7-140.6-146.7 144.2 11.1 -11.8 5.6 87 105 A L E -MO 36 71C 0 -16,-2.7 -16,-3.1 -2,-0.3 2,-0.4 -0.884 13.3-164.3-105.5 141.7 11.7 -9.3 2.8 88 106 A I E -MO 35 70C 0 -53,-2.7 -53,-2.7 -2,-0.4 2,-0.4 -0.994 7.1-151.2-126.5 124.7 9.7 -9.5 -0.5 89 107 A K E -MO 34 69C 43 -20,-2.8 -21,-2.7 -2,-0.4 -20,-1.2 -0.834 16.1-130.8 -96.2 136.0 10.8 -7.6 -3.6 90 108 A L E - 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0 0 29 -88,-1.3 -72,-0.3 -2,-0.4 2,-0.1 -0.965 44.9-112.5-141.4 149.2 2.8 4.8 1.0 102 120 A S - 0 0 55 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.424 25.4-132.5 -78.5 157.3 5.8 3.4 2.7 103 121 A I - 0 0 15 -74,-2.4 83,-0.1 -89,-0.2 2,-0.1 -0.928 26.2-112.1-110.9 137.7 6.3 3.2 6.5 104 122 A S B -c 186 0B 62 81,-0.7 83,-2.7 -2,-0.4 -73,-0.1 -0.358 24.8-123.7 -68.6 143.3 9.5 4.4 8.1 105 123 A L - 0 0 27 81,-0.2 83,-0.1 -75,-0.1 -1,-0.1 -0.513 38.0 -96.1 -77.1 153.9 11.8 1.9 9.8 106 124 A P - 0 0 5 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.411 21.7-162.7 -69.3 148.3 12.7 2.6 13.4 107 125 A T S S+ 0 0 136 1,-0.3 2,-0.3 -2,-0.1 -2,-0.0 0.539 84.7 14.8 -97.6 -18.8 15.9 4.4 14.3 108 126 A S S S- 0 0 81 -3,-0.0 -1,-0.3 0, 0.0 2,-0.1 -0.979 92.0 -92.8-147.1 161.5 15.5 3.1 17.9 109 127 A c - 0 0 54 -2,-0.3 2,-0.2 -3,-0.1 79,-0.0 -0.395 41.1-118.7 -72.7 147.9 13.5 0.4 19.7 110 128 A A - 0 0 29 78,-0.1 2,-0.2 -2,-0.1 -1,-0.1 -0.627 28.3-124.9 -89.1 149.8 10.1 1.4 21.2 111 129 A S > - 0 0 84 -2,-0.2 3,-2.2 1,-0.1 31,-0.3 -0.482 31.3 -82.8 -93.7 160.3 9.5 1.0 25.0 112 130 A A T 3 S+ 0 0 59 1,-0.3 31,-0.2 -2,-0.2 -1,-0.1 -0.337 118.9 34.2 -52.1 136.6 6.9 -0.7 27.0 113 131 A G T 3 S+ 0 0 52 29,-3.2 -1,-0.3 1,-0.4 30,-0.1 0.125 82.2 137.0 95.1 -19.5 3.8 1.5 27.2 114 132 A T < - 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