==== 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 3RXF . 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) . 9301.0 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 . 13 5.8 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 0.000 360.0 360.0 360.0 125.6 -8.0 -8.6 14.6 2 20 A V B +A 171 0A 10 169,-2.9 169,-2.1 1,-0.2 123,-0.1 -0.891 360.0 5.4-102.6 131.3 -10.2 -9.4 17.6 3 21 A G S S+ 0 0 46 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.726 102.7 121.3 73.2 23.9 -11.9 -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 56.6-111.3 -97.9-157.6 -10.7 -3.9 16.9 5 23 A Y E -B 137 0B 96 132,-2.5 132,-3.2 -3,-0.1 2,-0.5 -0.940 34.3 -89.0-138.6 159.5 -12.4 -1.4 14.7 6 24 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.598 37.3-150.5 -69.5 119.4 -12.9 -0.8 11.0 7 25 A a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.5 129,-0.1 0.893 35.3-111.9 -58.8 -44.2 -9.8 1.2 10.0 8 26 A G > - 0 0 26 127,-0.5 3,-1.8 -3,-0.1 4,-0.3 -0.028 47.8 -58.3 106.2 139.0 -11.4 3.1 7.1 9 27 A A T 3 S- 0 0 54 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.265 117.4 -12.1 -58.9 124.2 -10.5 2.6 3.4 10 28 A N T 3 S+ 0 0 25 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.655 92.0 126.6 62.1 22.3 -6.8 3.3 2.7 11 29 A T S < S+ 0 0 85 -3,-1.8 -2,-0.1 1,-0.3 -1,-0.1 0.550 74.6 50.0 -83.0 -10.0 -6.2 4.9 6.1 12 30 A V S > S+ 0 0 8 -4,-0.3 3,-1.9 87,-0.1 -1,-0.3 -0.730 74.2 175.3-123.4 76.6 -3.3 2.5 6.7 13 31 A P T 3 S+ 0 0 29 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.589 72.4 56.2 -71.7 -11.6 -1.5 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 0.507 81.6 109.0 -90.8 -10.3 1.6 0.9 4.1 15 33 A Q E < -J 28 0C 5 -3,-1.9 36,-0.4 13,-0.2 37,-0.4 -0.557 49.3-174.8 -72.0 125.5 -0.6 -2.2 4.8 16 34 A V E -J 27 0C 1 11,-2.3 11,-1.2 -2,-0.4 2,-0.5 -0.845 20.0-139.0-116.7 156.4 -0.3 -4.9 2.1 17 35 A S E -JK 26 49C 1 32,-2.3 32,-2.8 -2,-0.3 2,-0.5 -0.971 14.5-143.0-110.0 130.1 -2.2 -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 -0.857 24.5-168.3 -92.2 126.0 -0.1 -11.1 0.4 19 37 A N E +JK 23 47C 22 28,-2.9 28,-2.6 -2,-0.5 4,-0.2 -0.961 31.0 166.4-126.3 128.8 -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 -0.315 97.9 -45.1-127.8 48.7 -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 0.165 140.9 25.4 102.0 -12.1 -5.1 -17.1 -5.0 22 40 A Y S S- 0 0 132 -4,-0.0 -2,-2.2 0, 0.0 2,-0.3 -0.935 102.6 -79.2-170.2 155.4 -6.5 -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 -0.542 51.5 157.6 -64.6 132.0 -5.2 -13.5 1.2 24 42 A F E + 0 0 34 -6,-2.4 2,-0.3 1,-0.4 151,-0.2 0.509 58.4 6.8-131.1 -13.4 -2.9 -15.4 3.5 25 43 A b E -J 18 0C 7 -7,-1.0 -7,-3.0 151,-0.1 -1,-0.4 -0.985 61.6-120.7-164.1 156.1 -0.8 -12.8 5.3 26 44 A G E +J 17 0C 0 151,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.426 28.3 178.4 -89.7 173.9 -0.2 -9.1 5.9 27 45 A G E -J 16 0C 0 -11,-1.2 -11,-2.3 -2,-0.1 2,-0.4 -0.954 23.9-119.7-163.4 173.0 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 19.1-132.2-127.8 128.9 4.3 -3.6 5.3 29 47 A L E + L 0 35C 1 -15,-2.4 74,-2.4 -2,-0.4 6,-0.2 -0.684 27.6 172.2 -77.5 123.2 5.5 -1.5 2.4 30 48 A I E - 0 0 19 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.588 66.8 -7.1-113.0 -17.5 8.9 0.0 3.3 31 49 A N E > S- L 0 34C 47 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.939 88.9 -78.7-157.3-176.5 9.9 1.5 -0.0 32 50 A S T 3 S+ 0 0 39 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.733 128.2 28.3 -58.2 -22.6 8.6 1.5 -3.6 33 51 A Q T 3 S+ 0 0 77 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.436 110.6 69.2-117.8 -3.4 10.0 -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 -0.969 47.2-170.5-135.0 139.4 10.1 -3.8 -0.9 35 53 A V E -LM 29 88C 0 53,-2.6 53,-2.7 -2,-0.4 2,-0.4 -0.949 13.8-147.1-121.6 140.1 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 -0.921 32.5 148.6-104.7 135.2 8.5 -6.6 5.1 37 55 A S E - M 0 86C 0 49,-2.7 49,-2.2 -2,-0.4 2,-0.3 -0.738 49.5 -67.6-143.4-169.0 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 -0.691 33.2-131.9 -89.0 143.5 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 0.846 108.2 64.5 -60.3 -33.6 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 0.615 93.1 64.3 -69.3 -8.1 6.3 -17.9 8.6 41 59 A b G < S+ 0 0 4 -3,-1.5 -1,-0.3 -15,-0.0 -2,-0.2 0.455 76.4 129.5 -85.6 -3.8 4.4 -16.2 5.7 42 60 A Y < + 0 0 138 -3,-2.2 2,-0.3 -4,-0.1 -3,-0.0 -0.274 22.7 131.3 -57.0 131.9 7.0 -17.5 3.2 43 61 A K - 0 0 55 0, 0.0 3,-0.3 0, 0.0 2,-0.1 -0.928 52.7-101.3-162.1 168.5 5.6 -19.4 0.2 44 62 A S S S+ 0 0 100 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.467 94.1 43.9 -87.2 166.0 6.1 -19.3 -3.6 45 63 A G S S+ 0 0 69 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.868 74.2 171.3 71.8 41.0 3.7 -17.6 -6.0 46 64 A I - 0 0 11 -3,-0.3 21,-2.6 21,-0.1 2,-0.5 -0.698 19.1-169.2 -89.4 129.0 3.2 -14.4 -4.0 47 65 A Q E -KN 19 66C 50 -28,-2.6 -28,-2.9 -2,-0.4 2,-0.5 -0.982 18.2-140.2-109.3 128.6 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 -0.762 13.2-159.5 -88.5 128.7 1.5 -8.3 -3.3 49 67 A R E -KN 17 64C 51 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.936 13.3-179.7-114.6 111.9 -1.7 -6.3 -3.2 50 68 A L E + N 0 63C 2 13,-2.9 13,-1.9 -2,-0.6 -34,-0.1 -0.684 60.0 33.9-105.6 162.9 -1.4 -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 0.701 84.4 155.4 67.5 22.4 -4.1 0.0 -1.8 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.585 22.3 149.1 -84.7 140.2 -6.6 -2.6 -0.4 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.334 81.6 31.1-116.7 -81.8 -9.5 -2.1 1.8 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.653 72.7-162.1 -73.8 111.5 -12.1 -4.7 0.8 55 73 A I T 3 S+ 0 0 31 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.596 86.5 54.3 -75.0 -8.3 -9.9 -7.6 -0.3 56 74 A N T 3 S+ 0 0 125 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.469 106.0 56.4 -99.8 -4.1 -12.8 -9.3 -2.1 57 75 A V S < S- 0 0 75 -3,-1.1 2,-0.8 76,-0.1 -4,-0.3 -0.991 77.5-128.6-133.1 134.6 -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 -0.749 33.9 171.9 -79.5 109.3 -11.8 -4.1 -6.7 59 77 A E - 0 0 99 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.551 51.2 -98.8-103.8 -12.5 -12.5 -0.6 -5.4 60 78 A G S S+ 0 0 60 -9,-0.0 -8,-0.1 0, 0.0 -2,-0.1 0.342 104.3 74.7 118.9 -5.7 -10.1 1.5 -7.5 61 79 A N + 0 0 68 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.317 67.9 119.5-115.3 7.6 -7.0 2.2 -5.5 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -11,-0.3 -0.355 42.1-165.5 -74.3 149.5 -5.3 -1.2 -5.7 63 81 A Q E -N 50 0C 39 -13,-1.9 -13,-2.9 -2,-0.1 2,-0.6 -0.984 7.9-160.9-127.7 124.3 -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 -0.938 18.2 169.9-106.1 117.0 -1.3 -5.8 -7.8 65 83 A I E -N 48 0C 12 -17,-2.7 -17,-3.0 -2,-0.6 2,-0.1 -0.989 28.5-129.4-135.1 123.6 2.4 -6.6 -8.2 66 84 A S E -N 47 0C 50 -2,-0.4 25,-3.1 -19,-0.3 26,-0.3 -0.362 28.9-110.8 -66.9 147.0 4.0 -10.0 -8.3 67 85 A A E -O 90 0C 16 -21,-2.6 23,-0.3 23,-0.2 3,-0.1 -0.634 22.5-167.6 -75.6 135.1 7.0 -10.8 -6.1 68 86 A S E S- 0 0 62 21,-2.8 2,-0.3 1,-0.4 22,-0.2 0.719 72.8 -4.7 -92.0 -30.1 10.3 -11.2 -7.9 69 87 A K E -O 89 0C 89 20,-1.1 20,-2.8 2,-0.0 2,-0.4 -0.979 56.9-149.7-158.6 155.0 12.1 -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 -0.971 8.0-162.5-124.2 142.9 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 -0.915 5.4-160.7-130.0 102.9 14.4 -13.3 1.4 72 90 A V E -O 86 0C 47 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.587 41.5 -89.7 -76.5 142.3 13.7 -15.1 4.7 73 91 A H > - 0 0 23 12,-2.2 3,-1.9 10,-0.2 -1,-0.1 -0.273 33.1-126.6 -55.2 136.4 16.0 -14.1 7.5 74 92 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.777 108.1 44.3 -57.0 -27.8 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 0.214 79.0 137.8-104.6 11.6 18.5 -17.1 11.3 76 94 A Y < - 0 0 53 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.408 35.2-163.8 -61.7 128.1 14.8 -17.8 11.1 77 95 A N > - 0 0 69 5,-2.1 4,-1.9 -2,-0.1 5,-0.4 -0.976 7.5-161.6-114.6 114.8 13.8 -20.8 13.2 78 96 A S T 4 S+ 0 0 81 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.675 87.7 55.4 -72.4 -18.7 10.4 -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 0.916 124.0 21.9 -76.9 -46.1 10.0 -24.1 15.5 80 98 A T T 4 S- 0 0 77 2,-0.1 -2,-0.2 3,-0.0 -1,-0.1 0.581 96.8-132.4 -94.8 -14.3 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 0.617 47.9 160.4 61.5 19.5 9.7 -18.5 15.5 82 100 A N T 3 + 0 0 38 -5,-0.4 -5,-2.1 1,-0.2 -1,-0.2 -0.510 67.1 16.3 -67.2 136.2 12.9 -16.6 16.5 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.0 1,-0.2 -1,-0.2 0.911 79.7 180.0 63.5 47.6 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 -0.497 35.7 114.3 -81.1 74.9 10.3 -14.2 12.2 85 103 A I + 0 0 0 -2,-2.0 -12,-2.2 -47,-0.3 2,-0.3 -0.998 36.0 176.3-147.8 144.1 11.0 -11.7 9.4 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.7 -2,-0.3 2,-0.4 -0.990 19.0-140.3-147.3 146.6 11.2 -11.8 5.6 87 105 A L E -MO 36 71C 0 -16,-2.6 -16,-3.1 -2,-0.3 2,-0.4 -0.890 13.2-163.7-108.0 143.7 11.7 -9.3 2.8 88 106 A I E -MO 35 70C 0 -53,-2.7 -53,-2.6 -2,-0.4 2,-0.4 -0.995 7.4-150.3-129.2 124.1 9.7 -9.5 -0.5 89 107 A K E -MO 34 69C 40 -20,-2.8 -21,-2.8 -2,-0.4 -20,-1.1 -0.817 16.0-130.9 -95.8 135.8 10.8 -7.6 -3.6 90 108 A L E - 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0 0 29 -88,-1.3 -72,-0.3 -2,-0.4 2,-0.1 -0.971 45.1-112.5-141.6 149.5 2.8 4.8 1.0 102 120 A S - 0 0 57 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.445 26.3-132.2 -77.8 156.4 5.9 3.3 2.7 103 121 A I - 0 0 14 -74,-2.4 83,-0.1 -89,-0.2 2,-0.1 -0.931 26.5-111.6-109.3 137.4 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 -0.351 25.2-123.7 -68.0 141.5 9.5 4.4 8.1 105 123 A L - 0 0 28 81,-0.2 83,-0.1 -75,-0.2 2,-0.1 -0.499 37.4 -98.3 -75.8 153.6 11.9 1.9 9.8 106 124 A P - 0 0 4 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.432 21.4-162.6 -72.4 149.3 12.7 2.6 13.4 107 125 A T S S+ 0 0 141 1,-0.3 2,-0.3 -2,-0.1 -2,-0.0 0.518 84.4 17.5 -99.1 -16.3 16.0 4.3 14.4 108 126 A S S S- 0 0 79 0, 0.0 -1,-0.3 0, 0.0 102,-0.1 -0.982 91.6 -95.2-147.3 159.0 15.5 3.1 17.9 109 127 A c - 0 0 55 -2,-0.3 2,-0.2 -3,-0.1 79,-0.0 -0.369 40.9-118.0 -71.4 149.5 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 -0.628 27.9-123.4 -90.6 151.4 10.1 1.4 21.2 111 129 A S > - 0 0 83 -2,-0.2 3,-2.2 1,-0.1 31,-0.3 -0.534 30.9 -85.4 -95.3 157.2 9.5 1.1 25.0 112 130 A A T 3 S+ 0 0 59 1,-0.2 31,-0.2 -2,-0.2 -1,-0.1 -0.318 117.7 34.9 -51.4 137.3 6.9 -0.8 27.0 113 131 A G T 3 S+ 0 0 51 29,-3.3 -1,-0.2 1,-0.4 2,-0.1 0.112 82.5 135.1 95.4 -20.4 3.8 1.5 27.3 114 132 A T < - 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