==== 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 3RXK . 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) . 9331.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 60.1 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 . 14 6.3 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,-0.4 0.000 360.0 360.0 360.0 123.3 -7.9 -8.6 14.6 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 6.1-101.2 132.0 -10.2 -9.4 17.5 3 21 A G S S+ 0 0 47 121,-0.6 -1,-0.2 -2,-0.4 2,-0.1 0.760 102.7 121.9 71.7 26.3 -11.9 -6.5 19.4 4 22 A G - 0 0 35 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.055 56.3-112.0 -99.6-158.3 -10.7 -3.9 16.9 5 23 A Y E -B 137 0B 97 132,-2.5 132,-3.0 -3,-0.1 2,-0.5 -0.945 34.5 -89.3-138.3 157.7 -12.4 -1.3 14.6 6 24 A T E -B 136 0B 75 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.586 37.1-150.9 -66.8 118.4 -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 0.905 35.1-112.9 -58.7 -45.0 -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 -0.045 47.6 -56.4 106.6 139.4 -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 -0.246 117.6 -12.7 -56.7 122.6 -10.4 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 0.660 91.7 126.8 63.1 22.4 -6.8 3.3 2.7 11 29 A T S < S+ 0 0 86 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.532 74.2 50.6 -83.1 -9.4 -6.1 4.9 6.1 12 30 A V S > S+ 0 0 8 -4,-0.3 3,-1.9 87,-0.1 -1,-0.2 -0.723 74.0 175.4-123.3 76.3 -3.2 2.5 6.6 13 31 A P T 3 S+ 0 0 31 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.606 72.5 55.9 -71.3 -12.4 -1.4 3.1 3.3 14 32 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.502 81.9 108.5 -90.2 -9.8 1.6 0.8 4.1 15 33 A Q E < -J 28 0C 5 -3,-1.9 37,-0.4 13,-0.2 36,-0.4 -0.573 49.2-175.5 -72.7 125.0 -0.6 -2.2 4.8 16 34 A V E -J 27 0C 1 11,-2.3 11,-1.1 -2,-0.4 2,-0.5 -0.838 20.2-138.7-115.9 157.9 -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 -0.973 14.2-143.1-109.9 130.1 -2.1 -8.1 1.5 18 36 A L E -JK 25 48C 0 7,-3.0 6,-2.4 -2,-0.5 7,-1.0 -0.850 24.1-168.0 -92.5 126.6 -0.1 -11.1 0.3 19 37 A N E +JK 23 47C 21 28,-2.8 28,-2.6 -2,-0.5 4,-0.2 -0.964 30.8 167.1-126.2 128.4 -2.1 -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 -0.314 97.9 -45.5-126.0 47.4 -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 0.182 140.8 26.3 102.8 -11.0 -5.1 -17.0 -5.0 22 40 A Y S S- 0 0 132 -4,-0.0 -2,-2.2 0, 0.0 2,-0.3 -0.934 102.9 -79.0-170.8 155.5 -6.4 -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 -0.545 51.7 158.1 -65.0 131.5 -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 0.496 57.8 5.3-131.2 -12.6 -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 -0.982 61.4-119.0-164.7 157.5 -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 -0.426 28.7 178.1 -89.7 174.7 -0.2 -9.1 5.9 27 45 A G E -J 16 0C 0 -11,-1.1 -11,-2.3 -2,-0.1 2,-0.4 -0.953 23.9-119.7-164.9 171.7 3.0 -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 -0.992 18.6-132.2-128.6 128.7 4.3 -3.6 5.3 29 47 A L E + L 0 35C 1 -15,-2.4 74,-2.3 -2,-0.4 6,-0.2 -0.672 27.9 171.7 -77.2 121.7 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 0.570 67.3 -8.7-111.9 -16.1 9.0 0.0 3.4 31 49 A N E > S- L 0 34C 46 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.940 88.2 -78.6-159.2-175.8 9.9 1.5 -0.0 32 50 A S T 3 S+ 0 0 40 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.701 128.0 29.6 -60.9 -19.9 8.6 1.4 -3.6 33 51 A Q T 3 S+ 0 0 81 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.447 111.1 68.3-116.6 -5.6 10.2 -2.0 -4.3 34 52 A W E < -LM 31 89C 1 -3,-0.8 -4,-2.3 55,-0.2 -3,-1.3 -0.964 47.5-170.3-135.4 138.9 10.2 -3.8 -0.9 35 53 A V E -LM 29 88C 0 53,-2.8 53,-2.6 -2,-0.4 2,-0.5 -0.954 14.8-145.8-121.3 139.4 7.8 -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 -0.911 33.6 149.2-102.5 132.3 8.5 -6.6 5.1 37 55 A S E - M 0 86C 0 49,-2.7 49,-2.3 -2,-0.5 2,-0.3 -0.743 48.9 -69.8-142.3-170.6 6.5 -9.6 6.4 38 56 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.694 32.4-131.5 -89.1 143.8 6.9 -12.6 8.7 39 57 A A G > S+ 0 0 2 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.840 108.4 64.1 -59.6 -33.3 9.2 -15.5 7.8 40 58 A H G 3 S+ 0 0 61 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.602 93.0 64.5 -70.9 -7.8 6.3 -17.9 8.6 41 59 A b G < S+ 0 0 3 -3,-1.5 -1,-0.3 -15,-0.0 -2,-0.2 0.447 76.8 129.6 -85.9 -3.2 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 -0.277 22.3 130.4 -57.3 132.7 7.0 -17.6 3.2 43 61 A K - 0 0 54 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.927 53.5 -99.7-163.5 168.5 5.7 -19.4 0.2 44 62 A S S S+ 0 0 99 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.465 94.7 42.8 -85.7 164.8 6.2 -19.3 -3.6 45 63 A G S S+ 0 0 67 1,-0.2 2,-0.5 -2,-0.1 -1,-0.2 0.889 73.4 170.8 70.9 43.0 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 -0.739 19.3-167.9 -90.7 128.8 3.2 -14.4 -4.0 47 65 A Q E -KN 19 66C 51 -28,-2.6 -28,-2.8 -2,-0.5 2,-0.5 -0.978 18.1-140.1-107.9 127.7 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 13.3-159.4 -87.6 127.8 1.6 -8.2 -3.4 49 67 A R E -KN 17 64C 50 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.936 13.1-178.7-114.7 111.6 -1.7 -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 -0.659 60.5 33.1-104.2 161.1 -1.3 -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 0.728 84.3 156.5 67.7 24.0 -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 22.3 148.8 -86.3 138.8 -6.5 -2.6 -0.4 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.7 -2,-0.3 -1,-0.1 0.350 81.6 30.2-115.7 -82.6 -9.5 -2.1 1.7 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.659 72.6-161.8 -73.9 113.1 -12.0 -4.7 0.8 55 73 A I T 3 S+ 0 0 31 78,-2.5 -1,-0.2 -2,-0.7 79,-0.1 0.591 86.7 54.3 -75.8 -9.0 -9.8 -7.6 -0.4 56 74 A N T 3 S+ 0 0 125 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.457 105.7 56.9 -98.9 -3.5 -12.8 -9.2 -2.2 57 75 A V S < S- 0 0 76 -3,-1.1 2,-0.9 76,-0.1 -4,-0.3 -0.993 77.7-128.6-133.9 133.5 -13.7 -6.2 -4.3 58 76 A V + 0 0 115 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.738 33.6 172.5 -79.4 108.3 -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 0.539 50.4-100.8-102.4 -11.1 -12.4 -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 0.316 103.7 76.2 116.9 -7.2 -10.0 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 68.1 118.8-113.6 7.1 -6.9 2.2 -5.5 62 80 A E - 0 0 31 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.335 42.8-165.0 -74.4 150.7 -5.2 -1.2 -5.7 63 81 A Q E -N 50 0C 39 -13,-1.9 -13,-3.0 -2,-0.1 2,-0.6 -0.983 7.7-161.3-129.3 124.3 -1.9 -2.1 -7.2 64 82 A F E +N 49 0C 74 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.941 18.5 168.1-106.9 117.4 -1.3 -5.8 -7.8 65 83 A I E -N 48 0C 14 -17,-2.7 -17,-3.0 -2,-0.6 2,-0.1 -0.990 29.0-130.0-137.6 123.8 2.4 -6.6 -8.3 66 84 A S E -N 47 0C 53 -2,-0.4 25,-2.9 -19,-0.3 26,-0.3 -0.378 28.8-110.4 -70.2 147.5 4.0 -10.0 -8.3 67 85 A A E -O 90 0C 20 -21,-2.6 23,-0.3 23,-0.2 3,-0.1 -0.605 21.9-167.6 -76.0 136.5 7.1 -10.8 -6.1 68 86 A S E S- 0 0 60 21,-2.6 2,-0.3 1,-0.4 22,-0.2 0.693 73.6 -2.1 -92.8 -27.1 10.4 -11.3 -7.9 69 87 A K E -O 89 0C 84 20,-1.1 20,-2.8 2,-0.0 2,-0.4 -0.975 56.4-151.5-160.7 150.5 12.1 -12.6 -4.8 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.968 8.5-162.6-122.2 142.7 11.6 -13.4 -1.2 71 89 A I E -O 87 0C 36 16,-3.1 16,-2.7 -2,-0.4 2,-0.2 -0.918 5.2-160.7-129.2 103.1 14.4 -13.4 1.4 72 90 A V E -O 86 0C 47 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.597 41.6 -90.0 -76.3 141.9 13.7 -15.1 4.7 73 91 A H > - 0 0 22 12,-2.2 3,-1.9 10,-0.3 -1,-0.1 -0.267 33.4-125.9 -54.8 137.0 16.0 -14.1 7.6 74 92 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.777 108.6 44.2 -58.0 -27.4 19.1 -16.3 7.6 75 93 A S T 3 S+ 0 0 72 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.217 79.0 138.6-104.5 11.9 18.5 -17.2 11.3 76 94 A Y < - 0 0 53 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.392 34.5-164.3 -60.0 127.0 14.8 -17.8 11.1 77 95 A N > - 0 0 68 5,-2.1 4,-1.9 -2,-0.1 5,-0.5 -0.975 7.2-162.4-113.9 114.7 13.8 -20.9 13.2 78 96 A S T 4 S+ 0 0 80 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.655 87.2 56.0 -73.4 -17.1 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 0.928 123.9 21.6 -76.5 -48.3 10.0 -24.1 15.5 80 98 A T T 4 S- 0 0 76 2,-0.1 -2,-0.2 3,-0.0 3,-0.1 0.577 97.0-132.1 -92.7 -14.7 10.6 -21.3 18.0 81 99 A L >< + 0 0 33 -4,-1.9 3,-0.8 1,-0.2 2,-0.2 0.627 48.1 160.4 61.3 20.0 9.7 -18.4 15.5 82 100 A N T 3 + 0 0 38 -5,-0.5 -5,-2.1 1,-0.3 -1,-0.2 -0.517 67.2 16.2 -67.1 135.7 12.9 -16.7 16.5 83 101 A N T 3 S- 0 0 18 -7,-0.2 2,-2.1 -2,-0.2 -10,-0.3 0.899 80.3-179.7 63.8 46.4 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 -0.483 36.3 112.1 -80.6 75.5 10.3 -14.2 12.3 85 103 A I + 0 0 0 -2,-2.1 -12,-2.2 -47,-0.3 2,-0.3 -0.997 36.6 175.4-148.8 143.8 11.0 -11.7 9.5 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.7 -2,-0.3 2,-0.4 -0.991 20.3-136.9-147.5 151.6 11.3 -11.8 5.7 87 105 A L E -MO 36 71C 0 -16,-2.7 -16,-3.1 -2,-0.3 2,-0.4 -0.879 13.6-163.2-108.7 142.8 11.7 -9.3 2.8 88 106 A I E -MO 35 70C 0 -53,-2.6 -53,-2.8 -2,-0.4 2,-0.4 -0.995 7.2-151.2-127.1 124.0 9.8 -9.5 -0.4 89 107 A K E -MO 34 69C 41 -20,-2.8 -21,-2.6 -2,-0.4 -20,-1.1 -0.824 16.0-130.9 -95.4 134.9 10.9 -7.6 -3.6 90 108 A L E - 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0 0 29 -88,-1.4 -72,-0.3 -2,-0.4 2,-0.1 -0.977 44.7-112.1-142.9 148.0 2.9 4.7 1.0 102 120 A S - 0 0 58 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.412 25.4-133.6 -77.0 156.0 6.0 3.3 2.7 103 121 A I - 0 0 14 -74,-2.3 83,-0.1 -89,-0.2 2,-0.1 -0.931 26.0-112.7-109.8 136.9 6.3 3.2 6.5 104 122 A S B -c 186 0B 64 81,-0.7 83,-2.7 -2,-0.4 -73,-0.1 -0.345 24.9-123.7 -67.0 144.6 9.6 4.3 8.2 105 123 A L - 0 0 29 81,-0.2 83,-0.1 -75,-0.1 -1,-0.1 -0.524 37.9 -95.0 -79.1 155.4 11.9 1.8 9.9 106 124 A P - 0 0 5 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.379 21.5-162.2 -69.6 150.6 12.8 2.5 13.5 107 125 A T S S+ 0 0 135 1,-0.3 2,-0.3 -3,-0.1 -2,-0.0 0.556 84.6 13.0 -99.9 -20.1 16.0 4.4 14.5 108 126 A S S S- 0 0 82 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 -0.967 92.7 -90.9-145.3 163.0 15.6 3.0 18.0 109 127 A c - 0 0 53 -2,-0.3 2,-0.3 -3,-0.1 79,-0.0 -0.404 43.0-117.3 -72.6 150.2 13.6 0.3 19.8 110 128 A A - 0 0 28 78,-0.1 2,-0.1 -2,-0.1 -1,-0.1 -0.659 28.4-122.8 -93.8 148.8 10.2 1.3 21.3 111 129 A S > - 0 0 83 -2,-0.3 3,-2.1 1,-0.1 31,-0.3 -0.416 30.7 -84.5 -92.3 159.5 9.5 1.0 25.0 112 130 A A T 3 S+ 0 0 59 1,-0.2 31,-0.2 -2,-0.1 -1,-0.1 -0.354 118.2 32.9 -52.0 135.2 6.9 -0.8 27.1 113 131 A G T 3 S+ 0 0 52 29,-3.2 -1,-0.2 1,-0.3 2,-0.1 0.174 82.3 137.7 95.2 -17.3 3.8 1.5 27.3 114 132 A T < - 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