==== 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 3RXU . 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) . 9217.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 61.0 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 . 16 7.2 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,-0.4 0.000 360.0 360.0 360.0 122.7 -8.1 -8.5 14.5 2 20 A V B +A 171 0A 10 169,-3.2 169,-2.0 1,-0.2 123,-0.1 -0.875 360.0 5.8-101.7 131.8 -10.3 -9.3 17.5 3 21 A G S S+ 0 0 46 121,-0.6 -1,-0.2 -2,-0.5 169,-0.1 0.735 103.5 120.2 72.6 24.9 -12.0 -6.4 19.4 4 22 A G - 0 0 37 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.055 57.1-109.4-101.4-158.0 -10.8 -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 -0.927 33.8 -91.4-136.8 159.1 -12.4 -1.3 14.6 6 24 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.628 36.6-151.0 -70.4 119.3 -12.9 -0.8 10.9 7 25 A a - 0 0 19 128,-2.0 -1,-0.2 -2,-0.5 129,-0.1 0.901 34.6-112.6 -60.1 -45.1 -9.9 1.3 9.9 8 26 A G > - 0 0 26 127,-0.5 3,-1.7 -3,-0.1 4,-0.2 -0.022 47.5 -58.1 107.5 138.7 -11.5 3.2 7.0 9 27 A A T 3 S- 0 0 54 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.239 117.5 -10.3 -58.7 125.9 -10.5 2.7 3.3 10 28 A N T 3 S+ 0 0 26 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.671 91.6 125.9 62.1 24.6 -6.9 3.4 2.6 11 29 A T S < S+ 0 0 85 -3,-1.7 -2,-0.1 1,-0.2 -1,-0.1 0.508 74.5 49.8 -86.0 -7.6 -6.2 5.0 6.0 12 30 A V S > S+ 0 0 8 -4,-0.2 3,-1.8 87,-0.1 -1,-0.2 -0.728 74.0 175.4-126.9 75.6 -3.3 2.6 6.6 13 31 A P T 3 S+ 0 0 31 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.612 72.7 55.8 -70.4 -14.2 -1.5 3.2 3.3 14 32 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.5 88,-0.1 2,-0.4 0.490 82.3 108.8 -90.0 -8.7 1.5 1.0 4.0 15 33 A Q E < -J 28 0C 5 -3,-1.8 36,-0.4 13,-0.2 37,-0.4 -0.584 49.1-175.1 -74.2 126.9 -0.6 -2.1 4.7 16 34 A V E -J 27 0C 1 11,-2.3 11,-1.2 -2,-0.4 2,-0.5 -0.846 20.9-138.2-118.8 156.0 -0.4 -4.8 2.0 17 35 A S E -JK 26 49C 0 32,-2.3 32,-2.8 -2,-0.3 2,-0.6 -0.964 15.2-143.2-107.8 129.8 -2.2 -8.1 1.5 18 36 A L E -JK 25 48C 0 7,-3.0 6,-2.3 -2,-0.5 7,-0.9 -0.863 24.4-168.1 -91.9 124.6 -0.1 -11.0 0.3 19 37 A N E +JK 23 47C 21 28,-3.0 28,-2.6 -2,-0.6 4,-0.2 -0.963 30.6 166.7-124.4 127.5 -2.2 -13.0 -2.2 20 38 A S S S- 0 0 30 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.307 97.6 -46.4-124.8 46.7 -1.5 -16.5 -3.6 21 39 A G S S+ 0 0 69 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.146 140.9 27.3 102.7 -12.6 -5.0 -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 -0.937 102.1 -81.9-169.7 152.3 -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 -0.564 51.1 157.9 -63.7 129.3 -5.2 -13.4 1.1 24 42 A F E + 0 0 34 -6,-2.3 2,-0.3 1,-0.4 151,-0.2 0.500 58.6 6.3-129.0 -12.5 -2.9 -15.4 3.4 25 43 A b E -J 18 0C 6 -7,-0.9 -7,-3.0 151,-0.1 -1,-0.4 -0.984 61.7-121.3-164.4 156.8 -0.8 -12.7 5.2 26 44 A G E +J 17 0C 0 151,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.461 27.8 179.1 -92.0 174.9 -0.2 -9.0 5.8 27 45 A G E -J 16 0C 0 -11,-1.2 -11,-2.3 -2,-0.2 2,-0.4 -0.955 23.9-118.4-163.4 173.4 2.9 -7.0 5.1 28 46 A S E -JL 15 36C 0 8,-2.5 8,-2.7 -2,-0.3 2,-0.5 -0.991 19.3-132.6-127.8 127.4 4.2 -3.5 5.3 29 47 A L E + L 0 35C 1 -15,-2.5 74,-2.4 -2,-0.4 6,-0.2 -0.667 27.6 172.3 -76.2 121.6 5.5 -1.4 2.4 30 48 A I E - 0 0 20 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.558 67.5 -7.1-112.4 -15.6 8.9 0.1 3.4 31 49 A N E > S- L 0 34C 48 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.936 89.6 -78.1-158.0-175.5 9.8 1.6 -0.0 32 50 A S T 3 S+ 0 0 39 -2,-0.3 62,-3.3 1,-0.2 60,-0.1 0.710 127.8 27.2 -59.7 -21.8 8.5 1.6 -3.6 33 51 A Q T 3 S+ 0 0 76 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.406 110.9 70.2-119.0 -0.3 9.9 -2.0 -4.3 34 52 A W E < -LM 31 89C 2 -3,-0.8 -4,-2.3 55,-0.2 -3,-1.3 -0.978 47.9-170.3-135.5 138.6 10.1 -3.8 -0.9 35 53 A V E -LM 29 88C 0 53,-2.7 53,-2.7 -2,-0.4 2,-0.5 -0.942 14.4-145.6-121.7 139.8 7.7 -5.2 1.6 36 54 A V E +LM 28 87C 0 -8,-2.7 -8,-2.5 -2,-0.4 2,-0.2 -0.918 33.9 148.9-102.3 131.9 8.4 -6.5 5.1 37 55 A S E - M 0 86C 0 49,-2.7 49,-2.3 -2,-0.5 2,-0.3 -0.741 49.2 -68.9-141.9-169.9 6.4 -9.5 6.4 38 56 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.693 32.5-131.5 -88.5 143.9 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 0.841 108.5 63.9 -60.3 -33.1 9.2 -15.4 7.8 40 58 A H G 3 S+ 0 0 64 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.585 92.5 64.9 -71.1 -7.5 6.3 -17.8 8.6 41 59 A b G < S+ 0 0 4 -3,-1.7 -1,-0.3 -15,-0.1 -2,-0.2 0.393 76.8 131.6 -86.0 -0.9 4.4 -16.2 5.7 42 60 A Y < + 0 0 138 -3,-2.0 2,-0.3 -4,-0.1 -3,-0.0 -0.288 21.5 130.3 -58.2 132.6 7.0 -17.5 3.3 43 61 A K - 0 0 56 -2,-0.0 3,-0.3 3,-0.0 2,-0.2 -0.939 52.8-100.2-164.0 168.9 5.7 -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 -0.485 94.4 41.7 -86.8 163.9 6.2 -19.2 -3.6 45 63 A G S S+ 0 0 68 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.861 74.0 171.0 71.9 39.6 3.8 -17.4 -6.0 46 64 A I - 0 0 9 -3,-0.3 21,-2.7 21,-0.1 2,-0.5 -0.683 19.1-167.8 -87.1 130.1 3.2 -14.3 -4.0 47 65 A Q E -KN 19 66C 49 -28,-2.6 -28,-3.0 -2,-0.4 2,-0.5 -0.982 17.5-140.5-109.1 128.6 1.3 -11.3 -5.4 48 66 A V E -KN 18 65C 0 17,-2.9 17,-2.7 -2,-0.5 2,-0.6 -0.776 12.9-159.1 -88.3 128.2 1.5 -8.1 -3.4 49 67 A R E -KN 17 64C 52 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.945 12.8-177.7-114.3 113.8 -1.7 -6.2 -3.2 50 68 A L E + N 0 63C 2 13,-3.0 13,-2.0 -2,-0.6 -34,-0.1 -0.682 60.8 31.8-105.8 158.9 -1.4 -2.5 -2.3 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.700 84.3 155.3 69.4 21.2 -4.1 0.1 -1.8 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.545 21.8 150.4 -83.4 142.3 -6.6 -2.5 -0.5 53 71 A D S S+ 0 0 14 1,-0.3 2,-0.8 4,-0.3 -1,-0.1 0.322 81.5 30.6-119.9 -80.2 -9.6 -2.0 1.7 54 72 A N S > S- 0 0 31 80,-0.2 3,-1.3 1,-0.2 -1,-0.3 -0.674 73.5-161.5 -76.2 110.2 -12.2 -4.7 0.8 55 73 A I T 3 S+ 0 0 28 78,-2.6 -1,-0.2 -2,-0.8 79,-0.1 0.583 86.7 54.5 -72.9 -7.5 -9.9 -7.5 -0.4 56 74 A N T 3 S+ 0 0 118 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.452 105.8 56.5 -99.7 -3.8 -12.8 -9.2 -2.2 57 75 A V S < S- 0 0 75 -3,-1.3 2,-0.8 76,-0.1 -4,-0.3 -0.993 77.5-129.0-132.9 134.4 -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 33.3 172.4 -80.1 110.3 -11.8 -4.0 -6.8 59 77 A E - 0 0 100 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.554 51.1 -99.5-104.2 -12.8 -12.6 -0.5 -5.5 60 78 A G S S+ 0 0 60 -9,-0.0 -8,-0.1 0, 0.0 -2,-0.1 0.297 104.1 75.6 120.5 -7.8 -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 0.322 68.1 118.9-112.2 7.7 -7.1 2.3 -5.6 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.370 42.4-165.1 -75.9 150.4 -5.4 -1.1 -5.8 63 81 A Q E -N 50 0C 37 -13,-2.0 -13,-3.0 -2,-0.1 2,-0.6 -0.987 7.3-161.3-128.2 125.9 -2.0 -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 -0.943 18.1 168.5-107.8 117.1 -1.3 -5.7 -7.9 65 83 A I E -N 48 0C 13 -17,-2.7 -17,-2.9 -2,-0.6 2,-0.1 -0.989 28.8-130.3-136.3 122.4 2.4 -6.5 -8.3 66 84 A S E -N 47 0C 51 -2,-0.4 25,-2.9 -19,-0.3 26,-0.3 -0.370 28.8-110.3 -69.1 148.1 4.0 -10.0 -8.3 67 85 A A E -O 90 0C 21 -21,-2.7 23,-0.3 23,-0.2 3,-0.1 -0.600 21.5-166.6 -76.8 138.3 7.0 -10.6 -6.1 68 86 A S E S- 0 0 57 21,-2.6 2,-0.3 1,-0.4 22,-0.2 0.683 73.4 -2.8 -92.8 -26.4 10.3 -11.2 -7.9 69 87 A K E -O 89 0C 77 20,-1.1 20,-2.8 2,-0.0 2,-0.4 -0.974 56.0-149.9-161.8 150.8 12.0 -12.6 -4.8 70 88 A S E -O 88 0C 39 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.968 9.3-162.3-122.0 143.2 11.6 -13.3 -1.2 71 89 A I E -O 87 0C 38 16,-3.2 16,-2.7 -2,-0.4 2,-0.3 -0.923 5.5-160.6-129.2 103.1 14.4 -13.2 1.4 72 90 A V E -O 86 0C 48 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.607 40.7 -90.6 -77.6 141.5 13.7 -15.0 4.7 73 91 A H > - 0 0 23 12,-2.2 3,-1.9 -2,-0.3 -1,-0.1 -0.246 33.4-127.0 -54.1 135.8 16.0 -13.9 7.6 74 92 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.775 108.0 44.9 -59.6 -24.3 19.1 -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 0.207 78.8 138.4-105.8 13.3 18.5 -17.0 11.3 76 94 A Y < - 0 0 54 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.419 35.0-163.9 -61.4 127.0 14.8 -17.7 11.2 77 95 A N > - 0 0 65 5,-2.1 4,-2.1 -2,-0.2 5,-0.5 -0.972 7.3-161.9-113.6 114.1 13.8 -20.7 13.3 78 96 A S T 4 S+ 0 0 79 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.680 88.0 54.9 -72.2 -17.9 10.3 -21.9 12.4 79 97 A N T 4 S+ 0 0 149 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.936 123.8 22.5 -76.8 -49.8 10.0 -23.9 15.6 80 98 A T T 4 S- 0 0 74 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.597 96.8-132.9 -90.3 -14.4 10.7 -21.0 18.0 81 99 A L >< + 0 0 34 -4,-2.1 3,-0.8 1,-0.2 2,-0.2 0.632 48.2 159.8 60.4 21.0 9.8 -18.3 15.6 82 100 A N T 3 + 0 0 38 -5,-0.5 -5,-2.1 1,-0.3 -1,-0.2 -0.531 67.0 16.2 -68.8 136.5 13.0 -16.4 16.5 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.0 -2,-0.2 -1,-0.3 0.900 80.1 179.0 63.4 45.8 13.9 -13.9 13.8 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.505 36.0 112.5 -81.4 75.7 10.4 -14.1 12.2 85 103 A I + 0 0 0 -2,-2.0 -12,-2.2 -47,-0.3 2,-0.3 -0.997 36.8 175.9-148.5 143.6 11.0 -11.6 9.5 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.7 -2,-0.3 2,-0.4 -0.992 20.2-137.2-148.6 150.9 11.2 -11.7 5.7 87 105 A L E -MO 36 71C 0 -16,-2.7 -16,-3.2 -2,-0.3 2,-0.4 -0.880 13.6-163.8-109.0 141.6 11.6 -9.2 2.8 88 106 A I E -MO 35 70C 0 -53,-2.7 -53,-2.7 -2,-0.4 2,-0.4 -0.995 7.5-151.3-126.6 124.9 9.7 -9.4 -0.4 89 107 A K E -MO 34 69C 38 -20,-2.8 -21,-2.6 -2,-0.4 -20,-1.1 -0.830 15.2-131.2 -98.2 136.0 10.8 -7.5 -3.6 90 108 A L E - 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0 0 28 -88,-1.3 -72,-0.3 -2,-0.4 2,-0.1 -0.982 45.1-111.7-145.5 149.1 2.8 4.9 0.9 102 120 A S - 0 0 58 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.436 25.7-133.2 -78.9 156.0 5.8 3.5 2.6 103 121 A I - 0 0 15 -74,-2.4 83,-0.1 -89,-0.2 2,-0.1 -0.926 26.1-112.3-109.8 136.6 6.2 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 -0.351 24.4-123.5 -67.1 143.0 9.5 4.5 8.0 105 123 A L - 0 0 33 81,-0.2 83,-0.1 -75,-0.2 2,-0.1 -0.499 40.1 -94.4 -75.5 155.7 11.8 2.0 9.7 106 124 A P - 0 0 6 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.410 22.4-163.2 -72.5 149.4 12.6 2.7 13.4 107 125 A T S S+ 0 0 133 1,-0.3 2,-0.3 -2,-0.1 -2,-0.0 0.603 85.0 16.9 -94.6 -24.0 15.8 4.7 14.4 108 126 A S S S- 0 0 79 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 -0.978 91.6 -94.7-143.2 156.7 15.3 3.4 17.9 109 127 A c - 0 0 53 -2,-0.3 2,-0.2 -3,-0.1 79,-0.1 -0.448 42.3-117.5 -70.6 142.5 13.3 0.6 19.7 110 128 A A - 0 0 28 -2,-0.1 2,-0.1 78,-0.1 -1,-0.1 -0.604 30.3-124.6 -82.6 143.7 9.9 1.5 21.1 111 129 A S > - 0 0 84 -2,-0.2 3,-2.2 1,-0.1 31,-0.3 -0.468 29.9 -85.7 -89.3 156.7 9.4 1.2 24.8 112 130 A A T 3 S+ 0 0 56 1,-0.3 31,-0.2 -2,-0.1 -1,-0.1 -0.311 117.7 35.8 -50.7 137.0 6.9 -0.6 26.9 113 131 A G T 3 S+ 0 0 54 29,-3.2 -1,-0.3 1,-0.4 2,-0.1 0.123 82.8 133.4 96.5 -19.8 3.8 1.6 27.3 114 132 A T < - 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