==== 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 3RXR . 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) . 9256.0 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 . 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 . 14 6.3 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 1 0 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,-2.9 169,-2.0 1,-0.2 123,-0.1 -0.870 360.0 5.8-101.0 131.9 -10.3 -9.3 17.5 3 21 A G S S+ 0 0 43 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.727 103.0 121.9 73.2 24.9 -11.9 -6.4 19.3 4 22 A G - 0 0 35 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.033 56.5-111.2 -99.1-159.4 -10.8 -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 -0.937 34.5 -90.7-136.1 158.6 -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 -0.602 36.4-151.2 -68.5 118.3 -12.9 -0.7 10.9 7 25 A a - 0 0 18 128,-2.0 -1,-0.2 -2,-0.5 129,-0.1 0.904 34.9-114.2 -58.9 -44.7 -9.9 1.3 9.9 8 26 A G > - 0 0 25 127,-0.5 3,-1.8 -3,-0.1 4,-0.3 -0.047 47.5 -55.0 106.4 140.7 -11.5 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 -0.244 118.2 -12.5 -57.2 124.5 -10.6 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 0.661 91.1 127.8 60.8 23.9 -6.9 3.4 2.6 11 29 A T S < S+ 0 0 84 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.544 74.3 49.8 -82.3 -9.5 -6.2 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 -0.716 73.7 175.3-125.8 75.2 -3.3 2.6 6.6 13 31 A P T 3 S+ 0 0 31 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.594 72.7 55.8 -70.6 -12.3 -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 0.504 82.3 108.4 -90.8 -9.1 1.6 1.0 4.0 15 33 A Q E < -J 28 0C 5 -3,-1.9 37,-0.4 13,-0.2 36,-0.4 -0.577 49.7-174.1 -73.9 126.3 -0.6 -2.1 4.8 16 34 A V E -J 27 0C 1 11,-2.4 11,-1.2 -2,-0.4 2,-0.5 -0.835 20.1-138.7-117.4 156.0 -0.4 -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 -0.968 14.7-143.8-108.3 130.0 -2.2 -8.0 1.5 18 36 A L E -JK 25 48C 0 7,-3.1 6,-2.4 -2,-0.5 7,-1.0 -0.864 24.1-169.4 -92.5 125.2 -0.1 -11.0 0.3 19 37 A N E +JK 23 47C 22 28,-2.8 28,-2.7 -2,-0.5 4,-0.2 -0.965 30.3 167.1-126.1 128.5 -2.2 -13.0 -2.1 20 38 A S S S- 0 0 30 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.329 97.9 -45.1-126.3 48.2 -1.6 -16.5 -3.6 21 39 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.131 141.2 26.9 102.8 -14.0 -5.1 -17.0 -5.0 22 40 A Y S S- 0 0 132 -4,-0.0 -2,-2.1 0, 0.0 2,-0.3 -0.944 101.6 -81.8-169.0 151.4 -6.4 -15.7 -1.7 23 41 A H E +J 19 0C 35 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.552 51.5 157.2 -61.5 128.6 -5.2 -13.4 1.1 24 42 A F E + 0 0 32 -6,-2.4 2,-0.3 1,-0.4 151,-0.2 0.494 58.4 8.1-129.5 -12.7 -2.9 -15.3 3.5 25 43 A b E -J 18 0C 6 -7,-1.0 -7,-3.1 151,-0.1 -1,-0.4 -0.985 61.4-122.2-163.6 156.3 -0.8 -12.7 5.2 26 44 A G E +J 17 0C 0 151,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.439 27.9 178.5 -91.0 173.6 -0.2 -9.0 5.8 27 45 A G E -J 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.2 2,-0.4 -0.957 24.0-118.4-163.2 174.2 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 18.8-132.5-129.5 126.5 4.3 -3.5 5.3 29 47 A L E + L 0 35C 0 -15,-2.5 74,-2.5 -2,-0.4 6,-0.2 -0.658 27.8 171.8 -75.6 122.0 5.5 -1.4 2.3 30 48 A I E - 0 0 20 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.578 67.3 -6.7-112.2 -18.0 8.9 0.1 3.3 31 49 A N E > S- L 0 34C 49 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.932 90.6 -76.6-156.2-174.9 9.8 1.6 -0.1 32 50 A S T 3 S+ 0 0 45 -2,-0.3 62,-3.3 1,-0.2 60,-0.1 0.732 128.0 24.2 -58.7 -23.4 8.5 1.6 -3.6 33 51 A Q T 3 S+ 0 0 58 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.376 110.5 73.8-125.2 6.2 9.8 -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 -0.976 47.7-170.9-133.6 138.4 10.1 -3.7 -1.0 35 53 A V E -LM 29 88C 0 53,-2.8 53,-2.9 -2,-0.4 2,-0.5 -0.951 13.6-146.6-122.1 139.0 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 -0.921 33.3 148.4-102.2 132.5 8.5 -6.5 5.1 37 55 A S E - M 0 86C 0 49,-2.7 49,-2.1 -2,-0.5 2,-0.3 -0.726 49.6 -68.7-141.7-169.5 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 -0.700 32.6-131.1 -88.6 144.8 6.9 -12.5 8.7 39 57 A A G > S+ 0 0 2 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.837 108.8 64.3 -60.4 -32.6 9.1 -15.4 7.7 40 58 A H G 3 S+ 0 0 62 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.607 92.7 64.4 -71.1 -7.3 6.3 -17.7 8.6 41 59 A b G < S+ 0 0 3 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.406 77.0 131.2 -85.6 -1.3 4.4 -16.1 5.7 42 60 A Y < + 0 0 137 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.285 22.3 130.3 -58.8 132.8 7.0 -17.5 3.3 43 61 A K - 0 0 54 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.937 52.7 -99.8-164.0 169.3 5.7 -19.2 0.2 44 62 A S S S+ 0 0 99 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.470 94.4 40.8 -86.3 163.9 6.1 -19.2 -3.6 45 63 A G S S+ 0 0 66 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.848 74.1 170.9 71.8 39.1 3.8 -17.5 -6.0 46 64 A I - 0 0 9 -3,-0.3 21,-2.7 21,-0.1 2,-0.5 -0.687 19.1-168.0 -87.2 129.0 3.1 -14.3 -4.0 47 65 A Q E -KN 19 66C 51 -28,-2.7 -28,-2.8 -2,-0.4 2,-0.5 -0.976 18.0-140.0-107.6 128.4 1.3 -11.3 -5.5 48 66 A V E -KN 18 65C 0 17,-3.0 17,-2.7 -2,-0.5 2,-0.6 -0.768 13.3-159.2 -88.0 128.8 1.5 -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 -0.939 13.3-178.9-114.6 111.5 -1.7 -6.2 -3.2 50 68 A L E + N 0 63C 2 13,-2.9 13,-1.9 -2,-0.6 -34,-0.1 -0.654 60.3 33.1-103.9 162.3 -1.4 -2.5 -2.3 51 69 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.725 84.7 155.8 67.1 24.0 -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 -0.599 22.2 149.3 -86.6 140.5 -6.6 -2.4 -0.5 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.8 -2,-0.3 -1,-0.1 0.330 81.3 30.3-118.1 -82.5 -9.6 -2.0 1.7 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.661 73.1-161.9 -74.6 111.6 -12.1 -4.6 0.8 55 73 A I T 3 S+ 0 0 31 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.586 86.1 54.3 -75.0 -7.5 -9.9 -7.5 -0.4 56 74 A N T 3 S+ 0 0 127 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.505 105.6 56.0 -99.9 -6.5 -12.8 -9.2 -2.2 57 75 A V S < S- 0 0 77 -3,-1.1 2,-0.8 76,-0.1 -4,-0.3 -0.982 78.6-127.4-130.3 135.8 -13.9 -6.1 -4.3 58 76 A V + 0 0 114 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.751 33.6 172.6 -81.1 110.6 -11.9 -4.0 -6.8 59 77 A E - 0 0 98 -2,-0.8 -1,-0.2 -5,-0.2 -4,-0.0 0.533 50.6-100.4-103.9 -12.1 -12.6 -0.5 -5.4 60 78 A G S S+ 0 0 61 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.316 103.6 76.4 117.5 -6.2 -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 0.327 67.5 118.6-113.4 7.1 -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 -0.368 42.4-165.5 -75.2 150.3 -5.4 -1.1 -5.8 63 81 A Q E -N 50 0C 37 -13,-1.9 -13,-2.9 -2,-0.1 2,-0.6 -0.987 7.9-160.8-127.9 125.7 -2.0 -2.0 -7.3 64 82 A F E +N 49 0C 78 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.943 18.5 168.5-107.1 116.7 -1.4 -5.7 -7.9 65 83 A I E -N 48 0C 12 -17,-2.7 -17,-3.0 -2,-0.6 2,-0.1 -0.990 28.9-130.3-135.5 123.5 2.3 -6.5 -8.3 66 84 A S E -N 47 0C 52 -2,-0.4 25,-3.0 -19,-0.3 26,-0.3 -0.374 28.8-110.6 -69.2 148.2 3.9 -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 -0.621 21.2-166.0 -77.1 136.7 7.0 -10.6 -6.1 68 86 A S E S- 0 0 58 21,-2.7 2,-0.3 1,-0.3 22,-0.2 0.711 73.2 -4.6 -91.1 -28.6 10.2 -11.1 -7.9 69 87 A K E -O 89 0C 84 20,-1.2 20,-2.8 2,-0.0 2,-0.4 -0.983 55.7-148.4-160.3 155.1 12.0 -12.6 -4.9 70 88 A S E -O 88 0C 37 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.969 8.9-162.7-124.1 142.8 11.6 -13.3 -1.2 71 89 A I E -O 87 0C 34 16,-3.1 16,-2.6 -2,-0.4 2,-0.3 -0.918 6.2-160.6-129.3 102.8 14.4 -13.2 1.4 72 90 A V E -O 86 0C 47 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.599 40.6 -90.3 -78.0 141.7 13.7 -15.0 4.7 73 91 A H > - 0 0 24 12,-2.2 3,-1.9 10,-0.3 -1,-0.1 -0.259 33.4-126.9 -53.8 135.5 16.0 -13.9 7.5 74 92 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.788 107.9 44.6 -58.2 -27.5 19.1 -16.2 7.6 75 93 A S T 3 S+ 0 0 72 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.206 78.9 138.1-103.7 12.8 18.6 -17.0 11.3 76 94 A Y < - 0 0 53 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.424 35.0-164.2 -61.2 127.5 14.8 -17.6 11.2 77 95 A N > - 0 0 68 5,-2.0 4,-2.1 -2,-0.1 5,-0.5 -0.977 7.6-161.5-115.0 114.3 13.9 -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 0.670 87.8 55.4 -72.8 -17.0 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 0.939 123.7 21.8 -77.4 -50.5 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 97.2-132.9 -89.4 -15.6 10.7 -21.0 18.0 81 99 A L >< + 0 0 32 -4,-2.1 3,-0.8 1,-0.2 2,-0.2 0.641 47.9 159.8 61.9 21.7 9.8 -18.3 15.6 82 100 A N T 3 + 0 0 38 -5,-0.5 -5,-2.0 1,-0.3 -1,-0.2 -0.527 67.0 16.9 -69.0 137.5 13.0 -16.4 16.5 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.1 -2,-0.2 -10,-0.3 0.897 79.6 178.8 63.6 44.5 13.9 -13.9 13.7 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.500 35.6 113.8 -80.0 75.5 10.4 -14.1 12.2 85 103 A I + 0 0 0 -2,-2.1 -12,-2.2 -47,-0.3 2,-0.3 -0.996 36.7 177.1-148.2 144.6 11.0 -11.6 9.4 86 104 A M E -MO 37 72C 0 -49,-2.1 -49,-2.7 -2,-0.3 2,-0.4 -0.990 19.5-139.3-148.8 145.1 11.2 -11.7 5.6 87 105 A L E -MO 36 71C 0 -16,-2.6 -16,-3.1 -2,-0.3 2,-0.4 -0.887 13.7-163.7-106.0 140.6 11.7 -9.2 2.8 88 106 A I E -MO 35 70C 0 -53,-2.9 -53,-2.8 -2,-0.4 2,-0.4 -0.993 6.8-151.9-126.0 123.6 9.7 -9.4 -0.4 89 107 A K E -MO 34 69C 41 -20,-2.8 -21,-2.7 -2,-0.4 -20,-1.2 -0.824 15.6-131.3 -96.9 135.6 10.8 -7.5 -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 -0.981 44.6-112.0-145.5 148.4 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 -0.445 25.6-132.9 -79.7 155.7 5.8 3.5 2.6 103 121 A I - 0 0 14 -74,-2.5 83,-0.1 -89,-0.2 2,-0.1 -0.922 26.3-113.0-109.2 136.1 6.3 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 -0.341 24.4-123.3 -67.0 144.0 9.5 4.4 8.0 105 123 A L - 0 0 29 81,-0.2 83,-0.1 -75,-0.2 -1,-0.1 -0.529 39.2 -94.9 -77.9 155.5 11.9 2.0 9.7 106 124 A P - 0 0 6 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.392 21.7-162.6 -72.5 149.5 12.7 2.7 13.3 107 125 A T S S+ 0 0 132 1,-0.3 2,-0.3 -2,-0.1 -2,-0.0 0.559 85.2 14.2 -95.4 -20.5 15.9 4.6 14.3 108 126 A S S S- 0 0 78 -3,-0.0 -1,-0.3 0, 0.0 2,-0.1 -0.980 91.9 -91.7-148.0 159.9 15.4 3.3 17.8 109 127 A c - 0 0 54 -2,-0.3 2,-0.2 -3,-0.1 79,-0.0 -0.408 41.2-117.5 -73.1 145.4 13.4 0.6 19.6 110 128 A A - 0 0 27 78,-0.1 2,-0.2 -2,-0.1 -1,-0.1 -0.590 29.7-126.8 -83.9 147.2 10.0 1.5 21.1 111 129 A S > - 0 0 82 -2,-0.2 3,-2.1 1,-0.1 31,-0.3 -0.523 29.9 -84.7 -94.1 157.6 9.5 1.2 24.8 112 130 A A T 3 S+ 0 0 57 1,-0.2 31,-0.2 -2,-0.2 -1,-0.1 -0.316 117.4 35.7 -50.8 138.1 6.9 -0.6 26.9 113 131 A G T 3 S+ 0 0 53 29,-3.1 -1,-0.2 1,-0.4 2,-0.1 0.123 82.6 134.1 95.6 -19.7 3.8 1.6 27.2 114 132 A T < - 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