==== 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 3RXI . 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) . 9238.0 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,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 122.0 -8.1 -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 -0.870 360.0 5.0-100.5 131.4 -10.3 -9.3 17.5 3 21 A G S S+ 0 0 46 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.738 102.9 119.7 72.1 25.5 -12.0 -6.5 19.4 4 22 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.009 57.3-109.9 -99.9-155.6 -10.8 -3.8 17.0 5 23 A Y E -B 137 0B 95 132,-2.7 132,-3.0 -3,-0.1 2,-0.5 -0.941 34.5 -89.1-139.6 159.3 -12.5 -1.3 14.7 6 24 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.615 36.8-151.7 -69.9 117.6 -13.0 -0.8 10.9 7 25 A a - 0 0 19 128,-1.9 -1,-0.2 -2,-0.5 129,-0.1 0.904 35.5-113.2 -57.3 -46.0 -9.9 1.3 9.9 8 26 A G > - 0 0 26 127,-0.5 3,-1.8 -3,-0.1 4,-0.3 -0.058 47.2 -56.0 107.6 140.7 -11.6 3.1 7.0 9 27 A A T 3 S- 0 0 54 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.256 117.3 -13.2 -58.7 122.6 -10.6 2.7 3.4 10 28 A N T 3 S+ 0 0 25 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.659 91.9 126.0 63.2 22.6 -6.9 3.3 2.6 11 29 A T S < S+ 0 0 86 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.528 74.3 51.4 -83.5 -8.7 -6.3 5.0 6.0 12 30 A V S > S+ 0 0 8 -4,-0.3 3,-2.0 87,-0.1 -1,-0.2 -0.700 74.0 174.5-123.9 74.1 -3.4 2.5 6.6 13 31 A P T 3 S+ 0 0 30 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.591 72.2 55.4 -71.3 -12.7 -1.6 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 0.500 82.4 108.8 -90.5 -9.3 1.4 0.9 4.1 15 33 A Q E < -J 28 0C 5 -3,-2.0 37,-0.4 13,-0.2 36,-0.4 -0.571 49.4-175.1 -73.4 125.5 -0.7 -2.1 4.8 16 34 A V E -J 27 0C 1 11,-2.3 11,-1.2 -2,-0.4 2,-0.5 -0.850 20.5-139.0-117.4 156.5 -0.5 -4.8 2.1 17 35 A S E -JK 26 49C 1 32,-2.3 32,-2.8 -2,-0.3 2,-0.5 -0.963 14.4-143.6-108.7 130.7 -2.3 -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 -0.867 23.7-168.3 -93.8 126.7 -0.2 -11.1 0.3 19 37 A N E +JK 23 47C 23 28,-2.7 28,-2.6 -2,-0.5 4,-0.2 -0.965 30.4 166.9-126.1 128.8 -2.2 -13.1 -2.1 20 38 A S S S- 0 0 30 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.299 97.9 -45.0-126.7 46.4 -1.6 -16.6 -3.6 21 39 A G S S+ 0 0 69 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.152 140.9 25.9 104.1 -12.6 -5.1 -17.1 -5.0 22 40 A Y S S- 0 0 129 -4,-0.0 -2,-2.1 0, 0.0 2,-0.3 -0.939 102.7 -79.1-169.8 155.9 -6.5 -15.8 -1.7 23 41 A H E +J 19 0C 38 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.547 51.9 158.1 -65.1 130.3 -5.3 -13.5 1.1 24 42 A F E + 0 0 33 -6,-2.5 2,-0.3 1,-0.4 151,-0.2 0.513 57.6 5.0-130.0 -14.3 -3.0 -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 -0.985 61.1-120.2-162.9 159.8 -0.9 -12.8 5.2 26 44 A G E +J 17 0C 0 151,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.454 28.5 177.1 -92.6 173.8 -0.3 -9.1 5.8 27 45 A G E -J 16 0C 0 -11,-1.2 -11,-2.3 -2,-0.2 2,-0.4 -0.952 24.6-118.0-163.9 173.8 2.8 -7.1 5.1 28 46 A S E -JL 15 36C 0 8,-2.5 8,-2.9 -2,-0.3 2,-0.5 -0.993 18.9-131.9-128.5 128.7 4.2 -3.5 5.3 29 47 A L E + L 0 35C 0 -15,-2.4 74,-2.4 -2,-0.4 6,-0.2 -0.675 28.0 171.9 -76.0 120.8 5.4 -1.4 2.4 30 48 A I E - 0 0 19 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.571 67.3 -6.5-111.0 -15.7 8.8 0.1 3.3 31 49 A N E > S- L 0 34C 50 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.936 90.6 -77.2-158.7-176.9 9.7 1.6 -0.0 32 50 A S T 3 S+ 0 0 43 -2,-0.3 62,-3.5 1,-0.2 60,-0.1 0.698 128.0 25.0 -60.8 -18.8 8.4 1.5 -3.6 33 51 A Q T 3 S+ 0 0 56 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.381 110.1 72.3-127.5 6.4 9.7 -2.0 -4.3 34 52 A W E < -LM 31 89C 8 -3,-0.8 -4,-2.3 55,-0.2 -3,-1.3 -0.979 48.2-169.9-134.0 139.4 10.0 -3.8 -0.9 35 53 A V E -LM 29 88C 0 53,-2.6 53,-2.6 -2,-0.4 2,-0.5 -0.948 13.6-145.9-121.8 140.1 7.6 -5.3 1.6 36 54 A V E +LM 28 87C 0 -8,-2.9 -8,-2.5 -2,-0.4 2,-0.2 -0.918 33.7 147.7-103.2 132.7 8.4 -6.5 5.1 37 55 A S E - M 0 86C 0 49,-2.7 49,-2.2 -2,-0.5 2,-0.3 -0.740 49.5 -68.5-142.6-168.8 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 -0.701 31.9-132.0 -90.0 143.5 6.8 -12.5 8.7 39 57 A A G > S+ 0 0 2 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.836 108.3 64.5 -60.0 -33.2 9.1 -15.4 7.8 40 58 A H G 3 S+ 0 0 62 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.604 93.0 64.4 -70.1 -7.8 6.3 -17.8 8.7 41 59 A b G < S+ 0 0 4 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.417 76.2 130.7 -86.4 -1.2 4.3 -16.2 5.8 42 60 A Y < + 0 0 138 -3,-2.0 2,-0.3 -4,-0.1 -3,-0.0 -0.286 21.5 131.4 -58.5 133.0 6.9 -17.5 3.3 43 61 A K - 0 0 54 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.923 52.5-101.7-163.0 167.5 5.5 -19.3 0.2 44 62 A S S S+ 0 0 98 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.455 93.9 42.6 -86.4 165.6 6.1 -19.2 -3.5 45 63 A G S S+ 0 0 68 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.878 74.0 170.8 70.7 42.1 3.7 -17.5 -6.0 46 64 A I - 0 0 9 -3,-0.3 21,-2.5 21,-0.1 2,-0.5 -0.716 19.7-167.2 -89.8 130.4 3.1 -14.3 -4.0 47 65 A Q E -KN 19 66C 50 -28,-2.6 -28,-2.7 -2,-0.4 2,-0.5 -0.980 17.9-139.6-109.8 128.1 1.2 -11.4 -5.4 48 66 A V E -KN 18 65C 0 17,-2.9 17,-2.7 -2,-0.5 2,-0.6 -0.761 13.8-159.4 -87.9 128.0 1.5 -8.2 -3.4 49 67 A R E -KN 17 64C 49 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.938 13.2-178.3-114.9 112.2 -1.8 -6.3 -3.2 50 68 A L E + N 0 63C 2 13,-3.0 13,-1.9 -2,-0.6 -34,-0.1 -0.666 59.9 32.0-105.5 160.5 -1.5 -2.6 -2.3 51 69 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.723 84.3 155.6 67.9 24.1 -4.2 0.0 -1.8 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.584 22.7 150.1 -86.2 141.4 -6.7 -2.5 -0.5 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.336 81.7 30.9-117.7 -82.1 -9.7 -2.1 1.7 54 72 A N S > S- 0 0 28 80,-0.2 3,-1.2 1,-0.2 -1,-0.4 -0.654 72.9-162.3 -73.4 111.3 -12.2 -4.7 0.8 55 73 A I T 3 S+ 0 0 30 78,-2.4 -1,-0.2 -2,-0.8 79,-0.1 0.599 86.4 54.5 -75.1 -8.7 -10.0 -7.6 -0.4 56 74 A N T 3 S+ 0 0 127 77,-0.1 2,-0.4 1,-0.1 -1,-0.2 0.467 106.1 56.0 -98.1 -4.0 -12.9 -9.3 -2.2 57 75 A V S < S- 0 0 76 -3,-1.2 2,-0.8 76,-0.1 -4,-0.3 -0.993 78.0-128.5-133.6 133.7 -13.9 -6.2 -4.3 58 76 A V + 0 0 112 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.743 33.5 172.6 -79.8 109.7 -11.9 -4.1 -6.8 59 77 A E - 0 0 96 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.531 50.7 -99.5-103.4 -12.7 -12.6 -0.6 -5.4 60 78 A G S S+ 0 0 61 -9,-0.0 -8,-0.1 0, 0.0 -2,-0.1 0.325 104.1 75.8 118.5 -5.5 -10.2 1.5 -7.6 61 79 A N + 0 0 68 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.330 68.4 119.4-113.5 7.8 -7.1 2.3 -5.5 62 80 A E - 0 0 31 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.346 41.9-166.5 -75.7 150.2 -5.4 -1.1 -5.8 63 81 A Q E -N 50 0C 39 -13,-1.9 -13,-3.0 -2,-0.1 2,-0.6 -0.981 7.5-161.9-129.9 123.9 -2.1 -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 -0.943 17.9 169.0-106.1 117.9 -1.4 -5.7 -7.8 65 83 A I E -N 48 0C 13 -17,-2.7 -17,-2.9 -2,-0.6 2,-0.1 -0.992 28.9-129.2-136.0 124.8 2.3 -6.5 -8.3 66 84 A S E -N 47 0C 50 -2,-0.4 25,-3.0 -19,-0.3 26,-0.3 -0.379 28.3-110.7 -70.8 147.8 3.9 -10.0 -8.3 67 85 A A E -O 90 0C 15 -21,-2.5 23,-0.3 23,-0.2 3,-0.1 -0.622 21.9-167.6 -76.3 136.8 6.9 -10.7 -6.1 68 86 A S E S- 0 0 63 21,-2.6 2,-0.3 1,-0.3 22,-0.2 0.727 73.2 -1.5 -91.0 -30.9 10.2 -11.2 -7.9 69 87 A K E -O 89 0C 84 20,-1.1 20,-2.8 2,-0.0 2,-0.4 -0.987 56.4-150.8-158.3 150.5 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 -0.964 8.8-163.0-121.3 142.6 11.5 -13.4 -1.2 71 89 A I E -O 87 0C 34 16,-3.1 16,-2.7 -2,-0.4 2,-0.3 -0.913 5.1-161.0-130.0 101.5 14.3 -13.3 1.4 72 90 A V E -O 86 0C 48 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.602 41.3 -91.1 -75.2 141.2 13.6 -15.1 4.7 73 91 A H > - 0 0 24 12,-2.2 3,-1.9 10,-0.3 -1,-0.1 -0.265 33.2-126.1 -54.9 136.5 15.9 -14.0 7.5 74 92 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.782 108.0 44.9 -58.7 -27.6 19.0 -16.2 7.6 75 93 A S T 3 S+ 0 0 72 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.210 78.7 137.9-102.9 13.2 18.5 -17.0 11.3 76 94 A Y < - 0 0 53 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.427 34.7-165.0 -61.9 126.0 14.7 -17.7 11.2 77 95 A N > - 0 0 67 5,-2.1 4,-1.9 -2,-0.2 5,-0.5 -0.973 7.9-162.1-113.6 115.5 13.8 -20.7 13.2 78 96 A S T 4 S+ 0 0 78 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.655 87.4 56.3 -74.5 -15.2 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 0.928 123.8 21.4 -78.8 -47.6 10.0 -24.0 15.6 80 98 A T T 4 S- 0 0 75 2,-0.1 -2,-0.2 76,-0.0 -1,-0.1 0.565 97.2-132.5 -92.8 -13.8 10.7 -21.1 18.1 81 99 A L >< + 0 0 34 -4,-1.9 3,-0.8 1,-0.2 2,-0.2 0.629 48.0 160.2 60.0 20.6 9.7 -18.4 15.6 82 100 A N T 3 + 0 0 38 -5,-0.5 -5,-2.1 1,-0.2 -1,-0.2 -0.511 66.8 16.3 -67.9 136.1 12.9 -16.5 16.5 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.902 79.4 179.5 64.5 46.1 13.8 -14.0 13.8 84 102 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.495 35.4 114.7 -81.8 75.1 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 36.6 178.2-147.2 144.6 10.9 -11.6 9.5 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.7 -2,-0.3 2,-0.4 -0.994 18.4-140.6-147.8 143.9 11.0 -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 -0.879 13.2-164.1-106.5 141.4 11.6 -9.3 2.8 88 106 A I E -MO 35 70C 0 -53,-2.6 -53,-2.6 -2,-0.4 2,-0.4 -0.993 7.0-151.6-126.7 123.6 9.6 -9.4 -0.5 89 107 A K E -MO 34 69C 44 -20,-2.8 -21,-2.6 -2,-0.4 -20,-1.1 -0.818 15.7-131.1 -95.8 135.8 10.7 -7.5 -3.6 90 108 A L E - 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0 0 27 -88,-1.4 -72,-0.3 -2,-0.4 2,-0.1 -0.969 44.7-113.2-142.7 148.6 2.6 4.8 0.9 102 120 A S - 0 0 57 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.445 25.1-133.3 -79.6 157.2 5.7 3.4 2.7 103 121 A I - 0 0 15 -74,-2.4 83,-0.1 -89,-0.2 2,-0.1 -0.927 26.3-111.6-111.0 138.0 6.1 3.3 6.4 104 122 A S B -c 186 0B 65 81,-0.7 83,-2.7 -2,-0.4 -73,-0.1 -0.364 24.4-123.6 -68.1 142.6 9.4 4.4 8.1 105 123 A L - 0 0 28 81,-0.2 83,-0.1 -75,-0.2 -1,-0.1 -0.537 39.5 -95.4 -75.9 152.7 11.7 1.9 9.7 106 124 A P - 0 0 5 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.389 23.1-164.7 -69.1 146.9 12.6 2.7 13.4 107 125 A T S S+ 0 0 134 1,-0.3 2,-0.3 -2,-0.1 -2,-0.0 0.544 85.2 19.6 -97.7 -19.0 15.7 4.6 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 91.1 -98.9-143.3 156.5 15.2 3.4 17.9 109 127 A c - 0 0 54 -2,-0.3 2,-0.3 -3,-0.1 79,-0.0 -0.443 40.5-118.0 -71.3 146.3 13.3 0.6 19.6 110 128 A A - 0 0 27 -2,-0.1 2,-0.1 78,-0.1 -1,-0.1 -0.658 28.7-125.1 -88.1 145.3 9.9 1.5 21.2 111 129 A S > - 0 0 86 -2,-0.3 3,-2.2 1,-0.1 31,-0.3 -0.458 31.5 -84.4 -89.7 158.3 9.4 1.2 24.9 112 130 A A T 3 S+ 0 0 56 1,-0.3 31,-0.2 -2,-0.1 -1,-0.1 -0.340 118.8 36.9 -53.0 137.7 6.8 -0.7 26.9 113 131 A G T 3 S+ 0 0 53 29,-3.1 -1,-0.3 1,-0.4 2,-0.1 0.140 82.5 135.1 95.5 -18.7 3.8 1.6 27.2 114 132 A T < - 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