==== 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 3RXG . 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) . 9264.0 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 . 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 . 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,-0.3 0.000 360.0 360.0 360.0 123.9 -8.0 -8.6 14.6 2 20 A V B +A 171 0A 10 169,-3.0 169,-1.9 1,-0.2 123,-0.1 -0.888 360.0 4.9-101.0 130.9 -10.3 -9.4 17.6 3 21 A G S S+ 0 0 47 121,-0.5 -1,-0.2 -2,-0.5 2,-0.1 0.754 103.0 120.2 72.3 26.7 -12.0 -6.5 19.4 4 22 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.049 57.1-110.6-101.3-157.0 -10.7 -3.9 17.0 5 23 A Y E -B 137 0B 96 132,-2.5 132,-3.1 -3,-0.1 2,-0.5 -0.937 34.4 -88.9-138.9 159.1 -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 -0.612 36.8-151.7 -69.4 117.9 -12.9 -0.8 11.0 7 25 A a - 0 0 18 128,-1.9 -1,-0.2 -2,-0.5 129,-0.1 0.899 35.1-113.5 -58.2 -45.3 -9.9 1.3 10.0 8 26 A G > - 0 0 26 127,-0.5 3,-1.7 -3,-0.1 4,-0.3 -0.043 47.4 -56.4 106.4 140.6 -11.5 3.1 7.1 9 27 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.258 117.7 -12.0 -58.6 125.1 -10.5 2.6 3.4 10 28 A N T 3 S+ 0 0 24 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.662 91.9 126.2 60.8 23.8 -6.8 3.3 2.7 11 29 A T S < S+ 0 0 85 -3,-1.7 -2,-0.1 1,-0.2 -1,-0.1 0.540 74.6 50.1 -84.4 -10.2 -6.2 4.9 6.2 12 30 A V S > S+ 0 0 7 -4,-0.3 3,-1.9 87,-0.1 -1,-0.2 -0.718 74.7 175.0-122.4 75.4 -3.3 2.5 6.7 13 31 A P T 3 S+ 0 0 30 0, 0.0 88,-1.5 0, 0.0 38,-0.3 0.597 72.0 56.0 -71.3 -11.6 -1.5 3.1 3.4 14 32 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.499 82.2 108.3 -91.0 -9.8 1.5 0.9 4.2 15 33 A Q E < -J 28 0C 5 -3,-1.9 36,-0.4 13,-0.2 37,-0.4 -0.572 49.3-175.2 -73.1 124.9 -0.7 -2.2 4.8 16 34 A V E -J 27 0C 2 11,-2.3 11,-1.2 -2,-0.4 2,-0.5 -0.849 20.6-138.1-116.0 157.6 -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 -0.966 15.1-142.7-108.9 130.0 -2.2 -8.1 1.6 18 36 A L E -JK 25 48C 0 7,-3.1 6,-2.4 -2,-0.5 7,-1.0 -0.862 24.7-167.7 -92.2 126.1 -0.1 -11.1 0.4 19 37 A N E +JK 23 47C 23 28,-2.9 28,-2.6 -2,-0.5 4,-0.2 -0.957 31.2 166.5-126.2 128.0 -2.2 -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 -0.324 97.7 -45.8-126.9 49.1 -1.6 -16.6 -3.6 21 39 A G S S+ 0 0 71 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.175 140.7 26.6 101.8 -12.1 -5.1 -17.0 -5.0 22 40 A Y S S- 0 0 130 -4,-0.0 -2,-2.2 0, 0.0 2,-0.3 -0.935 102.2 -80.5-169.9 154.9 -6.5 -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 -0.561 51.7 157.0 -65.5 131.6 -5.3 -13.5 1.2 24 42 A F E + 0 0 34 -6,-2.4 2,-0.3 1,-0.4 151,-0.2 0.520 58.0 8.5-131.2 -14.7 -3.0 -15.4 3.5 25 43 A b E -J 18 0C 7 -7,-1.0 -7,-3.1 151,-0.1 -1,-0.4 -0.987 61.4-122.1-162.1 155.1 -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 -0.433 28.2 178.5 -89.5 174.1 -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 -0.956 24.1-119.5-163.5 171.7 2.9 -7.1 5.2 28 46 A S E -JL 15 36C 0 8,-2.7 8,-2.9 -2,-0.3 2,-0.5 -0.992 18.9-133.0-127.0 128.6 4.2 -3.5 5.3 29 47 A L E + L 0 35C 0 -15,-2.4 74,-2.4 -2,-0.4 6,-0.2 -0.683 27.4 172.1 -77.1 122.2 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 0.562 66.9 -6.3-112.2 -15.3 8.9 0.1 3.4 31 49 A N E > S- L 0 34C 46 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.944 89.7 -77.7-159.4-178.0 9.8 1.6 -0.0 32 50 A S T 3 S+ 0 0 40 -2,-0.3 62,-3.4 1,-0.2 60,-0.1 0.726 128.1 26.5 -58.2 -22.1 8.5 1.6 -3.6 33 51 A Q T 3 S+ 0 0 75 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.411 110.7 71.5-119.9 -0.3 9.9 -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 -0.970 47.1-171.0-133.5 139.7 10.0 -3.8 -0.9 35 53 A V E -LM 29 88C 0 53,-2.7 53,-2.6 -2,-0.4 2,-0.4 -0.949 14.0-146.8-121.9 139.8 7.7 -5.3 1.6 36 54 A V E +LM 28 87C 0 -8,-2.9 -8,-2.7 -2,-0.4 2,-0.2 -0.922 33.4 148.1-103.4 134.3 8.5 -6.6 5.1 37 55 A S E - M 0 86C 0 49,-2.6 49,-2.2 -2,-0.4 2,-0.3 -0.734 49.6 -66.9-143.6-168.6 6.4 -9.5 6.4 38 56 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.682 32.8-131.5 -89.7 145.4 6.8 -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 0.847 108.7 63.4 -61.4 -34.3 9.2 -15.4 7.8 40 58 A H G 3 S+ 0 0 61 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.609 93.2 64.9 -69.2 -9.5 6.4 -17.8 8.6 41 59 A b G < S+ 0 0 3 -3,-1.5 -1,-0.3 -15,-0.0 -2,-0.2 0.442 76.4 129.1 -84.8 -2.7 4.4 -16.2 5.7 42 60 A Y < + 0 0 136 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.283 23.2 132.0 -57.9 133.1 7.0 -17.5 3.2 43 61 A K - 0 0 55 3,-0.0 3,-0.3 0, 0.0 2,-0.2 -0.935 52.9 -98.7-162.8 169.0 5.7 -19.3 0.2 44 62 A S S S+ 0 0 98 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.489 95.4 40.4 -85.2 163.1 6.1 -19.3 -3.6 45 63 A G S S+ 0 0 67 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.880 74.0 171.7 71.6 42.5 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 -0.715 18.8-167.8 -89.2 130.1 3.1 -14.3 -4.0 47 65 A Q E -KN 19 66C 49 -28,-2.6 -28,-2.9 -2,-0.4 2,-0.5 -0.977 17.7-140.5-108.0 128.6 1.3 -11.4 -5.4 48 66 A V E -KN 18 65C 0 17,-3.2 17,-2.8 -2,-0.5 2,-0.6 -0.782 13.0-159.1 -88.9 128.3 1.5 -8.2 -3.3 49 67 A R E -KN 17 64C 49 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.938 12.9-178.2-114.9 113.0 -1.8 -6.2 -3.1 50 68 A L E + N 0 63C 2 13,-2.9 13,-1.9 -2,-0.6 -34,-0.1 -0.680 60.7 32.1-106.3 159.6 -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 0.720 84.1 155.9 68.4 22.9 -4.1 0.1 -1.7 52 70 A E + 0 0 8 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.591 21.8 149.9 -83.9 139.6 -6.6 -2.5 -0.4 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.7 4,-0.3 -1,-0.2 0.345 81.5 30.3-115.8 -82.2 -9.6 -2.0 1.8 54 72 A N S > S- 0 0 32 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.650 72.7-162.0 -73.7 112.6 -12.1 -4.7 0.9 55 73 A I T 3 S+ 0 0 29 78,-2.6 -1,-0.2 -2,-0.7 79,-0.1 0.595 86.6 54.1 -75.5 -8.6 -9.9 -7.6 -0.3 56 74 A N T 3 S+ 0 0 117 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.466 106.0 56.6-100.4 -3.3 -12.9 -9.2 -2.1 57 75 A V S < S- 0 0 77 -3,-1.1 2,-0.8 76,-0.2 -4,-0.3 -0.993 77.6-129.1-133.9 133.0 -13.8 -6.2 -4.2 58 76 A V + 0 0 114 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.738 33.0 173.1 -79.2 109.6 -11.8 -4.1 -6.7 59 77 A E - 0 0 98 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.568 50.6-100.1-102.3 -13.4 -12.6 -0.6 -5.3 60 78 A G S S+ 0 0 61 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.367 104.2 76.1 117.1 -2.9 -10.2 1.5 -7.5 61 79 A N + 0 0 70 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.315 67.8 118.4-115.7 7.4 -7.1 2.2 -5.5 62 80 A E - 0 0 30 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.353 42.9-164.9 -74.9 150.3 -5.4 -1.2 -5.7 63 81 A Q E -N 50 0C 38 -13,-1.9 -13,-2.9 -2,-0.1 2,-0.6 -0.976 7.9-160.6-128.6 122.9 -2.0 -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 18.5 169.6-104.2 116.4 -1.4 -5.7 -7.8 65 83 A I E -N 48 0C 12 -17,-2.8 -17,-3.2 -2,-0.6 2,-0.1 -0.992 27.8-132.3-134.1 123.2 2.3 -6.5 -8.2 66 84 A S E -N 47 0C 52 -2,-0.4 25,-2.9 -19,-0.3 26,-0.3 -0.409 28.9-109.4 -71.8 147.9 3.9 -10.0 -8.2 67 85 A A E -O 90 0C 21 -21,-2.7 23,-0.3 23,-0.2 3,-0.1 -0.607 23.9-169.5 -76.5 136.7 6.9 -10.7 -6.1 68 86 A S E S+ 0 0 62 21,-2.6 2,-0.3 1,-0.3 22,-0.2 0.703 73.4 4.5 -91.4 -26.9 10.2 -11.1 -7.9 69 87 A K E -O 89 0C 95 20,-1.1 20,-2.8 2,-0.0 2,-0.4 -0.987 57.4-155.1-158.9 142.2 12.2 -12.4 -4.9 70 88 A S E -O 88 0C 38 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.982 7.9-165.5-121.2 141.0 11.6 -13.3 -1.3 71 89 A I E -O 87 0C 34 16,-3.2 16,-2.7 -2,-0.4 2,-0.2 -0.901 4.6-162.0-129.0 101.1 14.4 -13.2 1.4 72 90 A V E -O 86 0C 46 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.576 41.6 -89.8 -74.2 141.9 13.7 -15.0 4.7 73 91 A H > - 0 0 23 12,-2.2 3,-1.9 10,-0.3 -1,-0.1 -0.263 33.4-127.1 -54.5 136.3 16.0 -14.0 7.5 74 92 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.784 108.0 44.5 -59.1 -27.1 19.1 -16.2 7.5 75 93 A S T 3 S+ 0 0 72 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.200 79.2 138.2-104.2 13.0 18.6 -17.1 11.2 76 94 A Y < - 0 0 53 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.425 35.1-163.9 -61.6 127.7 14.8 -17.7 11.1 77 95 A N > - 0 0 67 5,-2.1 4,-2.0 -2,-0.2 5,-0.4 -0.975 7.4-162.0-114.5 114.2 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 0.694 87.9 54.4 -72.1 -19.9 10.3 -22.0 12.3 79 97 A N T 4 S+ 0 0 149 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.928 123.7 23.4 -76.3 -48.2 10.0 -24.0 15.5 80 98 A T T 4 S- 0 0 75 2,-0.1 -2,-0.2 3,-0.0 -1,-0.1 0.602 96.8-133.1 -90.8 -14.7 10.8 -21.2 18.0 81 99 A L >< + 0 0 34 -4,-2.0 3,-0.8 1,-0.2 2,-0.2 0.618 48.3 159.3 60.8 20.0 9.7 -18.4 15.6 82 100 A N T 3 + 0 0 38 -5,-0.4 -5,-2.1 1,-0.2 -1,-0.2 -0.520 66.9 16.1 -68.7 136.6 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 0.904 79.6 179.8 62.9 46.8 13.8 -14.0 13.8 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.494 36.6 112.9 -81.1 74.6 10.3 -14.1 12.2 85 103 A I + 0 0 0 -2,-2.1 -12,-2.2 -47,-0.3 2,-0.3 -0.997 36.3 174.4-147.1 143.6 11.0 -11.6 9.5 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.6 -2,-0.3 2,-0.4 -0.990 20.8-136.7-148.0 152.1 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 -0.889 13.3-164.0-108.8 141.5 11.6 -9.3 2.8 88 106 A I E -MO 35 70C 0 -53,-2.6 -53,-2.7 -2,-0.4 2,-0.4 -0.994 7.9-151.2-126.0 124.4 9.6 -9.4 -0.5 89 107 A K E -MO 34 69C 42 -20,-2.8 -21,-2.6 -2,-0.4 -20,-1.1 -0.826 15.6-130.9 -96.7 136.2 10.7 -7.5 -3.6 90 108 A L E - 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0 0 29 -88,-1.5 -72,-0.3 -2,-0.4 2,-0.1 -0.980 44.8-112.5-144.3 148.8 2.7 4.8 1.0 102 120 A S - 0 0 55 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.439 26.4-133.1 -78.2 155.2 5.8 3.4 2.7 103 121 A I - 0 0 16 -74,-2.4 83,-0.1 -89,-0.2 2,-0.1 -0.917 26.2-111.1-109.5 138.3 6.2 3.2 6.5 104 122 A S B -c 186 0B 64 81,-0.6 83,-2.8 -2,-0.4 -73,-0.1 -0.376 24.4-125.7 -68.8 141.2 9.4 4.4 8.2 105 123 A L - 0 0 29 81,-0.2 83,-0.1 -75,-0.2 -1,-0.1 -0.513 37.6 -98.2 -75.9 153.8 11.8 1.9 9.8 106 124 A P - 0 0 5 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.412 20.6-161.4 -73.0 151.4 12.7 2.7 13.4 107 125 A T S S+ 0 0 136 1,-0.3 2,-0.3 -2,-0.1 -2,-0.0 0.549 85.4 17.4 -98.1 -19.0 15.9 4.5 14.4 108 126 A S S S- 0 0 81 -3,-0.0 -1,-0.3 0, 0.0 102,-0.1 -0.982 92.2 -94.6-145.6 158.3 15.5 3.2 17.9 109 127 A c - 0 0 53 -2,-0.3 2,-0.2 -3,-0.1 79,-0.0 -0.370 40.5-118.3 -70.4 147.7 13.4 0.5 19.7 110 128 A A - 0 0 28 78,-0.1 2,-0.2 1,-0.1 -1,-0.1 -0.574 28.7-125.0 -85.5 153.3 10.1 1.5 21.2 111 129 A S > - 0 0 84 -2,-0.2 3,-2.1 1,-0.1 31,-0.3 -0.569 30.7 -83.5 -98.1 159.7 9.5 1.1 24.9 112 130 A A T 3 S+ 0 0 58 1,-0.2 31,-0.2 -2,-0.2 -1,-0.1 -0.333 117.7 35.1 -53.1 137.4 6.9 -0.7 27.0 113 131 A G T 3 S+ 0 0 53 29,-3.2 -1,-0.2 1,-0.4 2,-0.1 0.111 82.5 134.0 96.4 -20.6 3.8 1.5 27.3 114 132 A T < - 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