==== 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 3RXJ . 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) . 9313.0 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 0.000 360.0 360.0 360.0 123.5 -8.0 -8.5 14.5 2 20 A V B +A 171 0A 9 169,-2.9 169,-2.0 1,-0.2 123,-0.1 -0.881 360.0 4.9-101.7 130.6 -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 0.729 102.8 120.2 73.2 23.5 -12.0 -6.4 19.3 4 22 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.007 57.1-110.3 -97.9-155.9 -10.7 -3.8 16.9 5 23 A Y E -B 137 0B 95 132,-2.5 132,-3.1 -3,-0.1 2,-0.5 -0.935 34.2 -88.8-139.3 160.3 -12.4 -1.3 14.6 6 24 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.619 37.1-151.2 -71.0 118.4 -12.9 -0.8 10.9 7 25 A a - 0 0 19 128,-1.9 -1,-0.2 -2,-0.5 129,-0.1 0.905 35.6-112.3 -58.4 -44.9 -9.8 1.3 9.9 8 26 A G > - 0 0 26 127,-0.5 3,-1.8 -3,-0.1 4,-0.3 -0.040 47.6 -57.5 107.4 138.4 -11.4 3.1 7.0 9 27 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.238 117.5 -12.0 -57.2 124.5 -10.5 2.7 3.3 10 28 A N T 3 S+ 0 0 25 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.645 91.9 126.2 62.5 21.8 -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 0.549 74.4 50.3 -82.9 -10.8 -6.1 5.0 6.0 12 30 A V S > S+ 0 0 8 -4,-0.3 3,-1.9 87,-0.1 -1,-0.2 -0.724 74.1 175.2-122.5 75.4 -3.2 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 0.596 72.3 56.2 -70.0 -12.4 -1.4 3.1 3.3 14 32 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.4 88,-0.1 2,-0.3 0.531 81.8 108.5 -90.4 -11.8 1.6 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 -0.548 49.8-174.2 -70.7 126.2 -0.6 -2.2 4.8 16 34 A V E -J 27 0C 1 11,-2.4 11,-1.1 -2,-0.3 2,-0.5 -0.850 20.0-138.9-117.5 154.7 -0.3 -4.8 2.1 17 35 A S E -JK 26 49C 0 32,-2.4 32,-2.7 -2,-0.3 2,-0.5 -0.966 14.6-144.0-107.7 129.3 -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 -0.854 24.2-168.5 -91.8 127.4 -0.1 -11.1 0.3 19 37 A N E +JK 23 47C 22 28,-2.8 28,-2.5 -2,-0.5 4,-0.2 -0.966 31.2 167.0-128.1 128.6 -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 97.9 -45.3-127.3 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 0.168 140.8 26.2 103.1 -12.0 -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 -0.933 102.9 -79.5-170.5 154.3 -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 -0.542 51.7 157.9 -64.3 131.7 -5.2 -13.5 1.1 24 42 A F E + 0 0 34 -6,-2.4 2,-0.3 1,-0.4 151,-0.2 0.506 58.3 6.6-130.8 -14.6 -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 -0.986 61.1-121.8-162.2 158.5 -0.8 -12.8 5.2 26 44 A G E +J 17 0C 0 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.435 28.3 177.3 -92.1 176.1 -0.2 -9.1 5.8 27 45 A G E -J 16 0C 0 -11,-1.1 -11,-2.4 -2,-0.2 2,-0.4 -0.953 24.4-118.1-166.5 172.7 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 -0.992 19.1-131.5-128.4 129.1 4.3 -3.6 5.3 29 47 A L E + L 0 35C 1 -15,-2.4 74,-2.5 -2,-0.4 6,-0.2 -0.664 27.7 172.0 -76.3 123.1 5.6 -1.5 2.4 30 48 A I E - 0 0 19 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.584 67.5 -7.8-113.1 -17.1 9.0 0.0 3.4 31 49 A N E > S- L 0 34C 44 3,-1.3 3,-0.9 70,-0.1 -1,-0.4 -0.942 88.6 -79.0-158.3-177.1 9.9 1.5 -0.0 32 50 A S T 3 S+ 0 0 40 -2,-0.3 62,-3.3 1,-0.2 60,-0.1 0.731 128.2 29.4 -58.6 -22.7 8.6 1.5 -3.6 33 51 A Q T 3 S+ 0 0 78 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.440 110.8 69.0-115.1 -3.7 10.1 -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 -0.966 47.1-171.2-135.5 139.3 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,-0.4 -0.949 14.2-147.2-121.5 139.3 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 -0.925 32.9 147.9-104.2 135.0 8.5 -6.6 5.1 37 55 A S E - M 0 86C 0 49,-2.8 49,-2.2 -2,-0.4 2,-0.3 -0.730 49.6 -66.4-143.7-168.0 6.5 -9.5 6.4 38 56 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.692 32.3-132.8 -90.0 143.1 6.9 -12.6 8.7 39 57 A A G > S+ 0 0 3 -2,-0.3 3,-2.2 1,-0.3 -1,-0.1 0.848 108.3 64.3 -60.0 -33.7 9.2 -15.5 7.8 40 58 A H G 3 S+ 0 0 62 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.614 93.4 63.6 -70.0 -8.1 6.3 -17.9 8.7 41 59 A b G < S+ 0 0 4 -3,-1.5 -1,-0.3 -15,-0.0 -2,-0.2 0.434 77.1 130.3 -86.1 -2.6 4.4 -16.2 5.8 42 60 A Y < + 0 0 137 -3,-2.2 2,-0.3 -4,-0.1 -3,-0.0 -0.269 21.7 130.7 -58.4 133.1 7.0 -17.5 3.3 43 61 A K - 0 0 55 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.928 52.9-101.4-162.2 168.6 5.7 -19.4 0.2 44 62 A S S S+ 0 0 99 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.467 94.3 44.0 -86.7 166.2 6.2 -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 0.880 74.0 170.2 70.8 42.0 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 -0.723 19.7-167.8 -90.1 130.1 3.2 -14.4 -4.0 47 65 A Q E -KN 19 66C 50 -28,-2.5 -28,-2.8 -2,-0.4 2,-0.5 -0.982 17.8-140.0-108.8 128.2 1.3 -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 -0.764 13.0-159.4 -88.2 128.3 1.6 -8.2 -3.3 49 67 A R E -KN 17 64C 51 -32,-2.7 -32,-2.4 -2,-0.5 3,-0.3 -0.936 13.2-179.0-114.7 110.1 -1.7 -6.3 -3.2 50 68 A L E + N 0 63C 2 13,-2.9 13,-2.0 -2,-0.6 -34,-0.1 -0.656 60.7 33.4-102.8 161.0 -1.3 -2.6 -2.2 51 69 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.722 84.2 156.0 68.6 23.3 -4.0 0.0 -1.8 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.600 22.0 148.2 -86.3 139.2 -6.5 -2.5 -0.5 53 71 A D S S+ 0 0 13 1,-0.4 2,-0.7 -2,-0.3 -1,-0.1 0.326 81.7 30.8-116.4 -83.2 -9.5 -2.0 1.7 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.0 1,-0.2 -1,-0.4 -0.638 72.4-162.5 -72.8 112.6 -12.1 -4.7 0.8 55 73 A I T 3 S+ 0 0 32 78,-2.4 -1,-0.2 -2,-0.7 79,-0.1 0.579 86.4 53.8 -76.0 -7.5 -9.9 -7.6 -0.4 56 74 A N T 3 S+ 0 0 127 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.453 106.0 56.5-101.6 -3.6 -12.8 -9.2 -2.2 57 75 A V S < S- 0 0 77 -3,-1.0 2,-0.9 76,-0.1 -4,-0.3 -0.993 77.8-128.7-133.5 134.1 -13.8 -6.2 -4.3 58 76 A V + 0 0 115 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.753 33.7 172.3 -80.1 108.7 -11.7 -4.1 -6.8 59 77 A E - 0 0 99 -2,-0.9 -1,-0.2 -5,-0.2 -7,-0.0 0.522 50.9 -99.7-102.9 -11.4 -12.5 -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 0.338 104.0 75.6 117.4 -5.5 -10.1 1.5 -7.6 61 79 A N + 0 0 70 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.331 67.8 118.4-114.2 6.5 -6.9 2.2 -5.5 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -11,-0.3 -0.357 42.9-164.7 -74.9 150.4 -5.3 -1.2 -5.7 63 81 A Q E -N 50 0C 39 -13,-2.0 -13,-2.9 -2,-0.1 2,-0.6 -0.981 7.7-160.9-128.6 122.6 -1.9 -2.0 -7.2 64 82 A F E +N 49 0C 77 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.926 18.6 169.0-104.8 116.2 -1.3 -5.8 -7.8 65 83 A I E -N 48 0C 13 -17,-2.7 -17,-2.9 -2,-0.6 2,-0.1 -0.989 28.7-130.2-135.3 123.2 2.4 -6.6 -8.2 66 84 A S E -N 47 0C 52 -2,-0.4 25,-3.0 -19,-0.3 26,-0.3 -0.367 28.9-110.6 -67.7 147.0 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 -0.617 21.7-166.8 -76.7 137.0 7.0 -10.7 -6.1 68 86 A S E S- 0 0 59 21,-2.7 2,-0.3 1,-0.4 22,-0.2 0.732 73.3 -3.9 -92.0 -31.0 10.4 -11.2 -7.9 69 87 A K E -O 89 0C 87 20,-1.1 20,-2.8 2,-0.0 2,-0.4 -0.983 56.7-149.4-158.2 153.1 12.1 -12.6 -4.9 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.973 8.7-162.3-122.7 141.5 11.6 -13.4 -1.2 71 89 A I E -O 87 0C 36 16,-3.1 16,-2.6 -2,-0.4 2,-0.2 -0.916 5.0-161.2-127.4 102.3 14.4 -13.3 1.4 72 90 A V E -O 86 0C 47 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.594 41.4 -90.5 -75.8 142.2 13.7 -15.1 4.7 73 91 A H > - 0 0 23 12,-2.2 3,-1.8 10,-0.3 -1,-0.1 -0.271 33.2-125.9 -55.4 137.1 16.0 -14.0 7.5 74 92 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.786 108.3 43.8 -57.1 -28.8 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 0.222 78.7 138.3-104.3 11.2 18.5 -17.2 11.3 76 94 A Y < - 0 0 52 -3,-1.8 2,-0.5 9,-0.1 7,-0.2 -0.397 35.2-163.4 -59.6 126.7 14.8 -17.8 11.2 77 95 A N > - 0 0 69 5,-2.2 4,-1.9 -2,-0.1 5,-0.4 -0.975 7.0-161.8-113.1 115.2 13.8 -20.8 13.2 78 96 A S T 4 S+ 0 0 79 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.676 87.5 55.0 -73.2 -18.2 10.3 -22.0 12.3 79 97 A N T 4 S+ 0 0 150 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.925 124.0 22.2 -77.4 -48.1 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 0.591 97.4-132.7 -92.1 -14.5 10.7 -21.2 18.0 81 99 A L >< + 0 0 33 -4,-1.9 3,-0.8 1,-0.2 2,-0.2 0.618 47.7 160.4 61.8 20.0 9.8 -18.4 15.5 82 100 A N T 3 + 0 0 38 -5,-0.4 -5,-2.2 1,-0.3 -1,-0.2 -0.512 67.2 16.4 -68.6 136.1 13.0 -16.6 16.5 83 101 A N T 3 S- 0 0 18 -7,-0.2 2,-2.1 -2,-0.2 -10,-0.3 0.901 79.7-179.9 63.6 46.3 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 -0.488 36.0 114.6 -79.2 75.1 10.3 -14.2 12.2 85 103 A I + 0 0 0 -2,-2.1 -12,-2.2 -47,-0.3 2,-0.3 -0.998 36.1 175.9-148.1 144.3 11.0 -11.7 9.5 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.8 -2,-0.3 2,-0.4 -0.992 19.1-140.7-148.4 145.5 11.2 -11.8 5.7 87 105 A L E -MO 36 71C 0 -16,-2.6 -16,-3.1 -2,-0.3 2,-0.4 -0.880 13.1-163.3-107.1 142.6 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 -0.996 7.1-150.6-127.3 126.2 9.7 -9.5 -0.5 89 107 A K E -MO 34 69C 42 -20,-2.8 -21,-2.7 -2,-0.4 -20,-1.1 -0.835 16.0-130.6 -97.7 135.5 10.8 -7.6 -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 -0.960 44.6-113.5-139.8 149.6 2.9 4.8 1.0 102 120 A S - 0 0 55 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.462 26.4-132.2 -78.9 155.8 5.9 3.3 2.7 103 121 A I - 0 0 15 -74,-2.5 83,-0.1 -89,-0.2 2,-0.1 -0.921 26.1-111.3-108.9 137.9 6.3 3.2 6.5 104 122 A S B -c 186 0B 63 81,-0.7 83,-2.8 -2,-0.4 -73,-0.1 -0.343 25.0-124.4 -66.6 143.0 9.5 4.4 8.1 105 123 A L - 0 0 30 81,-0.2 83,-0.1 -75,-0.1 -1,-0.1 -0.531 37.7 -97.5 -77.9 153.9 11.9 1.9 9.8 106 124 A P - 0 0 5 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.402 20.3-160.4 -72.4 151.7 12.7 2.6 13.5 107 125 A T S S+ 0 0 137 1,-0.3 2,-0.3 -2,-0.1 -2,-0.0 0.529 84.6 13.2 -99.9 -17.5 15.9 4.4 14.4 108 126 A S S S- 0 0 81 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 -0.977 92.7 -89.7-149.1 162.1 15.6 3.0 18.0 109 127 A c - 0 0 53 -2,-0.3 2,-0.2 -3,-0.1 79,-0.0 -0.382 42.4-118.3 -71.2 145.5 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 -0.515 29.6-123.1 -83.0 155.1 10.1 1.4 21.2 111 129 A S > - 0 0 82 -2,-0.2 3,-2.1 1,-0.1 31,-0.3 -0.560 30.5 -83.6 -99.3 160.7 9.5 1.1 25.0 112 130 A A T 3 S+ 0 0 60 1,-0.2 31,-0.2 -2,-0.2 -1,-0.1 -0.359 118.8 32.7 -53.2 136.1 6.9 -0.8 27.1 113 131 A G T 3 S+ 0 0 51 29,-3.3 -1,-0.2 1,-0.3 2,-0.1 0.147 82.7 137.1 94.3 -18.7 3.8 1.5 27.3 114 132 A T < - 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