==== 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 3RXL . 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) . 9286.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 59.6 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 . 67 30.0 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 . 3 1.3 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 . 13 5.8 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 . 2 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,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 123.9 -8.0 -8.5 14.6 2 20 A V B +A 171 0A 10 169,-3.0 169,-2.0 1,-0.2 123,-0.1 -0.881 360.0 5.6-101.4 131.9 -10.3 -9.3 17.5 3 21 A G S S+ 0 0 47 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.741 102.3 121.7 72.1 24.9 -12.0 -6.4 19.4 4 22 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.016 57.0-110.3 -97.4-158.1 -10.7 -3.8 16.9 5 23 A Y E -B 137 0B 95 132,-2.6 132,-3.2 -3,-0.1 2,-0.5 -0.946 34.4 -90.7-137.2 157.9 -12.4 -1.2 14.6 6 24 A T E -B 136 0B 75 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.594 36.9-150.5 -68.5 118.4 -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 34.9-112.9 -58.8 -44.7 -9.9 1.3 9.9 8 26 A G > - 0 0 26 127,-0.5 3,-1.7 -3,-0.1 4,-0.3 -0.048 47.4 -57.2 107.2 140.2 -11.5 3.1 7.0 9 27 A A T 3 S- 0 0 54 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.271 117.9 -12.0 -58.8 125.2 -10.5 2.6 3.3 10 28 A N T 3 S+ 0 0 25 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.650 91.8 126.7 60.2 23.3 -6.8 3.4 2.6 11 29 A T S < S+ 0 0 84 -3,-1.7 -2,-0.1 1,-0.2 -1,-0.1 0.543 74.4 50.1 -83.0 -9.4 -6.2 5.0 6.0 12 30 A V S > S+ 0 0 7 -4,-0.3 3,-1.8 87,-0.1 -1,-0.2 -0.733 74.2 175.8-124.6 76.7 -3.3 2.6 6.6 13 31 A P T 3 S+ 0 0 31 0, 0.0 88,-1.2 0, 0.0 38,-0.3 0.596 72.5 55.4 -72.4 -11.9 -1.5 3.1 3.3 14 32 A Y T 3 S+ 0 0 19 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.493 81.8 109.4 -91.6 -9.9 1.6 0.9 4.0 15 33 A Q E < -J 28 0C 5 -3,-1.8 36,-0.4 13,-0.2 37,-0.4 -0.564 49.5-173.8 -71.7 125.5 -0.6 -2.1 4.8 16 34 A V E -J 27 0C 0 11,-2.3 11,-1.1 -2,-0.4 2,-0.5 -0.847 19.7-139.8-116.1 155.6 -0.3 -4.8 2.1 17 35 A S E -JK 26 49C 0 32,-2.3 32,-2.8 -2,-0.3 2,-0.5 -0.971 14.6-143.7-109.2 129.4 -2.2 -8.1 1.5 18 36 A L E -JK 25 48C 0 7,-3.0 6,-2.5 -2,-0.5 7,-1.0 -0.857 24.0-168.2 -91.6 126.2 -0.1 -11.1 0.3 19 37 A N E +JK 23 47C 21 28,-2.9 28,-2.6 -2,-0.5 4,-0.2 -0.962 30.9 166.6-126.4 129.2 -2.2 -13.1 -2.1 20 38 A S S S- 0 0 31 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.306 97.9 -45.1-127.9 48.2 -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 0.156 140.8 25.4 102.6 -12.6 -5.1 -17.0 -5.0 22 40 A Y S S- 0 0 131 -4,-0.0 -2,-2.2 0, 0.0 2,-0.3 -0.936 102.7 -78.9-169.7 156.0 -6.5 -15.7 -1.7 23 41 A H E +J 19 0C 37 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.559 51.6 158.1 -65.1 129.6 -5.2 -13.4 1.1 24 42 A F E + 0 0 32 -6,-2.5 2,-0.3 1,-0.4 151,-0.2 0.506 58.2 5.4-128.6 -11.5 -2.9 -15.4 3.4 25 43 A b E -J 18 0C 6 -7,-1.0 -7,-3.0 151,-0.1 -1,-0.4 -0.983 61.1-120.2-165.6 157.1 -0.8 -12.7 5.2 26 44 A G E +J 17 0C 0 151,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.434 28.6 177.5 -91.4 174.9 -0.2 -9.1 5.8 27 45 A G E -J 16 0C 0 -11,-1.1 -11,-2.3 -2,-0.2 2,-0.4 -0.956 24.5-118.1-164.8 173.1 2.9 -7.1 5.1 28 46 A S E -JL 15 36C 0 8,-2.5 8,-2.8 -2,-0.3 2,-0.5 -0.991 18.7-132.8-127.9 128.1 4.3 -3.5 5.3 29 47 A L E + L 0 35C 1 -15,-2.4 74,-2.3 -2,-0.4 6,-0.2 -0.670 27.7 171.9 -76.2 122.0 5.5 -1.4 2.4 30 48 A I E - 0 0 19 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.558 66.9 -7.0-112.7 -16.0 8.9 0.1 3.3 31 49 A N E > S- L 0 34C 45 3,-1.3 3,-0.9 70,-0.1 -1,-0.3 -0.941 90.9 -75.3-159.0-175.9 9.8 1.5 -0.1 32 50 A S T 3 S+ 0 0 39 -2,-0.3 62,-3.4 1,-0.2 60,-0.1 0.721 128.2 22.9 -58.9 -22.4 8.5 1.5 -3.6 33 51 A Q T 3 S+ 0 0 76 60,-0.2 57,-2.6 1,-0.1 2,-0.4 0.340 110.3 75.7-128.9 12.2 9.8 -2.0 -4.3 34 52 A W E < -LM 31 89C 1 -3,-0.9 -4,-2.3 55,-0.2 -3,-1.3 -0.983 47.3-171.4-134.3 137.7 10.1 -3.8 -0.9 35 53 A V E -LM 29 88C 0 53,-2.8 53,-2.7 -2,-0.4 2,-0.4 -0.945 13.4-147.2-120.8 139.5 7.7 -5.3 1.6 36 54 A V E +LM 28 87C 0 -8,-2.8 -8,-2.5 -2,-0.4 2,-0.2 -0.926 33.0 148.0-103.7 133.9 8.5 -6.6 5.1 37 55 A S E - M 0 86C 0 49,-2.7 49,-2.1 -2,-0.4 2,-0.3 -0.729 49.7 -67.8-143.6-169.1 6.5 -9.5 6.4 38 56 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.701 32.8-131.8 -89.2 143.5 6.8 -12.5 8.7 39 57 A A G > S+ 0 0 3 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.834 108.4 65.1 -60.3 -32.0 9.1 -15.4 7.7 40 58 A H G 3 S+ 0 0 61 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.600 92.6 64.2 -70.2 -7.3 6.3 -17.8 8.6 41 59 A b G < S+ 0 0 3 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.429 76.5 129.8 -86.9 -2.3 4.4 -16.2 5.7 42 60 A Y < + 0 0 138 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.285 22.5 130.6 -58.8 132.7 7.0 -17.5 3.2 43 61 A K - 0 0 54 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.927 53.2-100.0-162.4 168.9 5.6 -19.3 0.2 44 62 A S S S+ 0 0 99 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.474 94.4 42.2 -86.7 165.3 6.1 -19.3 -3.6 45 63 A G S S+ 0 0 68 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.867 74.0 171.4 71.8 41.0 3.8 -17.5 -6.0 46 64 A I - 0 0 9 -3,-0.3 21,-2.6 21,-0.1 2,-0.5 -0.690 19.1-167.7 -88.3 129.9 3.2 -14.4 -4.0 47 65 A Q E -KN 19 66C 50 -28,-2.6 -28,-2.9 -2,-0.4 2,-0.5 -0.981 17.8-140.0-109.2 128.5 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 -0.770 13.9-160.5 -88.1 128.0 1.6 -8.2 -3.4 49 67 A R E -KN 17 64C 51 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.938 13.0-180.0-114.0 112.4 -1.7 -6.3 -3.2 50 68 A L E + N 0 63C 2 13,-3.0 13,-1.8 -2,-0.6 -34,-0.1 -0.681 59.5 34.7-107.0 164.4 -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 0.720 84.2 155.8 66.7 23.7 -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 -0.601 22.4 149.1 -85.9 139.6 -6.6 -2.5 -0.5 53 71 A D S S+ 0 0 13 1,-0.4 2,-0.8 -2,-0.3 -1,-0.2 0.344 81.6 30.4-116.4 -82.0 -9.5 -2.0 1.7 54 72 A N S > S- 0 0 28 80,-0.2 3,-1.2 1,-0.2 -1,-0.4 -0.662 73.0-161.6 -74.8 111.9 -12.1 -4.7 0.8 55 73 A I T 3 S+ 0 0 29 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.594 86.7 54.4 -75.2 -8.1 -9.9 -7.6 -0.3 56 74 A N T 3 S+ 0 0 125 77,-0.1 2,-0.4 1,-0.1 -1,-0.2 0.469 105.7 57.1 -99.7 -3.6 -12.8 -9.2 -2.2 57 75 A V S < S- 0 0 74 -3,-1.2 2,-0.9 76,-0.1 -4,-0.3 -0.991 77.3-129.4-133.6 133.4 -13.8 -6.2 -4.3 58 76 A V + 0 0 114 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.742 33.3 172.5 -79.8 108.3 -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 0.544 51.0 -99.4-102.4 -11.3 -12.5 -0.6 -5.4 60 78 A G S S+ 0 0 60 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.316 104.2 75.8 118.2 -6.6 -10.1 1.5 -7.6 61 79 A N + 0 0 69 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.339 67.8 118.6-113.6 6.7 -7.0 2.2 -5.6 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -11,-0.3 -0.347 42.7-165.2 -74.6 149.4 -5.3 -1.2 -5.7 63 81 A Q E -N 50 0C 39 -13,-1.8 -13,-3.0 -2,-0.1 2,-0.6 -0.986 7.9-161.2-127.1 125.5 -1.9 -2.0 -7.3 64 82 A F E +N 49 0C 76 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.944 18.4 168.7-106.7 117.0 -1.3 -5.7 -7.8 65 83 A I E -N 48 0C 13 -17,-2.7 -17,-3.0 -2,-0.6 2,-0.1 -0.991 28.7-130.2-136.0 124.0 2.4 -6.5 -8.3 66 84 A S E -N 47 0C 52 -2,-0.4 25,-3.0 -19,-0.3 2,-0.3 -0.379 28.9-109.9 -69.8 147.9 4.0 -10.0 -8.3 67 85 A A E -O 90 0C 17 -21,-2.6 23,-0.3 23,-0.2 3,-0.1 -0.626 22.0-167.3 -76.6 134.9 7.0 -10.7 -6.1 68 86 A S E S- 0 0 60 21,-2.5 2,-0.3 1,-0.3 22,-0.2 0.716 73.6 -2.5 -89.3 -29.3 10.3 -11.2 -8.0 69 87 A K E -O 89 0C 83 20,-1.2 20,-2.8 2,-0.0 2,-0.4 -0.985 56.2-150.2-159.5 153.3 12.0 -12.6 -4.9 70 88 A S E -O 88 0C 41 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.972 8.5-163.4-123.9 141.8 11.6 -13.4 -1.2 71 89 A I E -O 87 0C 34 16,-3.2 16,-2.7 -2,-0.4 2,-0.2 -0.918 5.6-160.8-128.8 103.8 14.4 -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 -0.598 41.4 -90.0 -77.4 142.2 13.7 -15.1 4.7 73 91 A H > - 0 0 24 12,-2.2 3,-1.8 10,-0.3 -1,-0.1 -0.270 33.3-126.7 -54.1 136.5 16.0 -14.0 7.6 74 92 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.769 108.2 44.5 -58.8 -26.3 19.1 -16.2 7.6 75 93 A S T 3 S+ 0 0 73 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.209 79.1 138.2-104.9 11.8 18.5 -17.1 11.3 76 94 A Y < - 0 0 53 -3,-1.8 2,-0.5 9,-0.1 7,-0.2 -0.415 34.5-165.0 -61.4 126.8 14.8 -17.7 11.2 77 95 A N > - 0 0 67 5,-2.1 4,-2.0 -2,-0.2 5,-0.5 -0.975 7.6-161.6-114.0 114.1 13.8 -20.8 13.2 78 96 A S T 4 S+ 0 0 78 -2,-0.5 -1,-0.1 2,-0.2 -2,-0.0 0.697 87.5 55.4 -70.6 -20.0 10.3 -22.0 12.4 79 97 A N T 4 S+ 0 0 150 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.945 123.7 22.2 -75.8 -49.3 10.0 -24.0 15.6 80 98 A T T 4 S- 0 0 74 2,-0.1 -2,-0.2 3,-0.0 -1,-0.1 0.602 97.2-133.0 -90.8 -15.3 10.7 -21.1 18.0 81 99 A L >< + 0 0 34 -4,-2.0 3,-0.8 1,-0.2 2,-0.2 0.638 47.5 160.3 61.4 21.2 9.7 -18.3 15.6 82 100 A N T 3 + 0 0 39 -5,-0.5 -5,-2.1 1,-0.3 -1,-0.2 -0.523 67.2 16.1 -68.7 137.1 12.9 -16.5 16.5 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.1 -2,-0.2 -10,-0.3 0.905 79.6 179.7 62.7 46.2 13.8 -14.0 13.8 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.496 35.7 115.0 -80.0 75.0 10.3 -14.1 12.2 85 103 A I + 0 0 0 -2,-2.1 -12,-2.2 -47,-0.3 2,-0.3 -0.997 36.5 177.3-147.2 144.3 11.0 -11.6 9.5 86 104 A M E -MO 37 72C 0 -49,-2.1 -49,-2.7 -2,-0.3 2,-0.4 -0.993 18.9-140.2-147.5 144.8 11.1 -11.8 5.6 87 105 A L E -MO 36 71C 0 -16,-2.7 -16,-3.2 -2,-0.3 2,-0.4 -0.891 13.5-165.0-106.4 140.8 11.7 -9.3 2.8 88 106 A I E -MO 35 70C 0 -53,-2.7 -53,-2.8 -2,-0.4 2,-0.4 -0.994 7.3-151.6-126.1 125.2 9.7 -9.4 -0.5 89 107 A K E -MO 34 69C 44 -20,-2.8 -21,-2.5 -2,-0.4 -20,-1.2 -0.836 16.1-130.4 -97.5 135.9 10.8 -7.5 -3.6 90 108 A L E - 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0 0 28 -88,-1.2 -72,-0.3 -2,-0.4 2,-0.1 -0.969 44.2-113.5-141.6 148.5 2.8 4.8 1.0 102 120 A S - 0 0 56 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.432 25.1-133.0 -79.4 157.2 5.8 3.4 2.6 103 121 A I - 0 0 15 -74,-2.3 83,-0.1 -89,-0.2 2,-0.1 -0.942 26.0-112.8-110.9 135.7 6.3 3.2 6.4 104 122 A S B -c 186 0B 64 81,-0.7 83,-2.6 -2,-0.4 -73,-0.1 -0.338 24.6-122.7 -66.9 142.9 9.6 4.4 8.0 105 123 A L - 0 0 28 81,-0.2 83,-0.1 -75,-0.2 2,-0.1 -0.496 38.5 -97.0 -75.5 153.6 11.9 1.9 9.7 106 124 A P - 0 0 4 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.424 21.1-161.5 -70.8 148.6 12.7 2.6 13.4 107 125 A T S S+ 0 0 135 1,-0.3 2,-0.3 -2,-0.1 -2,-0.0 0.533 84.5 14.6 -97.7 -17.6 15.9 4.5 14.3 108 126 A S S S- 0 0 80 -3,-0.0 -1,-0.3 0, 0.0 2,-0.1 -0.981 91.7 -92.0-149.8 161.1 15.5 3.1 17.9 109 127 A c - 0 0 54 -2,-0.3 2,-0.3 -3,-0.1 79,-0.0 -0.367 40.3-118.6 -73.3 148.1 13.5 0.5 19.7 110 128 A A - 0 0 25 78,-0.1 2,-0.1 -2,-0.1 -1,-0.1 -0.660 28.3-126.6 -89.2 146.6 10.1 1.4 21.2 111 129 A S > - 0 0 85 -2,-0.3 3,-2.1 1,-0.1 31,-0.3 -0.444 31.7 -82.8 -91.2 160.7 9.5 1.1 25.0 112 130 A A T 3 S+ 0 0 58 1,-0.2 31,-0.2 -2,-0.1 -1,-0.1 -0.340 118.7 35.2 -53.6 139.1 6.9 -0.7 27.0 113 131 A G T 3 S+ 0 0 53 29,-3.3 -1,-0.2 1,-0.3 2,-0.1 0.149 82.3 136.7 93.8 -18.6 3.8 1.6 27.2 114 132 A T < - 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