==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 11-DEC-07 3BLI . COMPND 2 MOLECULE: CITRAMALATE SYNTHASE FROM LEPTOSPIRA INTERROGANS; . SOURCE 2 ORGANISM_SCIENTIFIC: LEPTOSPIRA INTERROGANS; . AUTHOR P.ZHANG,J.MA . 311 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14032.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 228 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 13.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 0 0.0 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-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 20 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 34.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 3.2 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 2 0 1 0 2 2 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 1 4 0 0 1 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 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 7 A R 0 0 172 0, 0.0 2,-0.4 0, 0.0 254,-0.1 0.000 360.0 360.0 360.0 6.1 7.6 -12.0 -2.0 2 8 A L - 0 0 2 252,-0.3 254,-0.5 221,-0.0 221,-0.2 -0.993 360.0-140.3-133.8 125.4 10.4 -12.9 0.5 3 9 A E E -a 223 0A 50 219,-2.1 221,-2.1 -2,-0.4 2,-0.5 -0.570 12.4-149.9 -82.7 150.4 13.8 -14.1 -0.4 4 10 A I E -a 224 0A 0 219,-0.2 36,-1.7 -2,-0.2 2,-0.6 -0.984 6.5-164.2-124.3 121.1 15.4 -16.8 1.6 5 11 A L E -ab 225 40A 0 219,-3.0 221,-2.0 -2,-0.5 2,-0.6 -0.917 9.0-152.7-105.9 120.8 19.2 -17.0 2.0 6 12 A D E +ab 226 41A 0 34,-2.2 36,-3.3 -2,-0.6 3,-0.2 -0.840 18.7 175.1 -97.1 123.4 20.6 -20.3 3.2 7 13 A V >>> + 0 0 0 219,-1.9 5,-2.2 -2,-0.6 3,-0.8 0.106 43.9 118.1-110.2 18.5 23.9 -20.0 5.1 8 14 A T T 345S+ 0 0 0 218,-0.5 -1,-0.2 1,-0.2 219,-0.1 0.859 75.5 48.1 -52.0 -43.8 24.0 -23.7 6.0 9 15 A L T 345S+ 0 0 0 33,-0.3 -1,-0.2 -3,-0.2 11,-0.2 0.691 126.6 23.1 -76.9 -18.8 27.2 -24.3 4.1 10 16 A R T X>5S+ 0 0 22 -3,-0.8 4,-1.4 32,-0.7 3,-0.8 0.779 133.0 28.3-108.1 -75.7 29.1 -21.3 5.5 11 17 A D T 3<5S+ 0 0 3 -4,-0.7 4,-0.3 1,-0.3 222,-0.3 0.872 125.6 53.0 -55.8 -37.1 27.8 -20.0 8.9 12 18 A G T >4 - 0 0 52 -2,-0.3 4,-2.7 251,-0.1 5,-0.3 -0.355 32.5-102.9 -80.5 167.1 33.7 -32.1 1.8 22 28 A T H > S+ 0 0 38 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.891 124.4 51.1 -59.2 -38.8 33.6 -30.8 -1.7 23 29 A S H > S+ 0 0 93 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.902 111.0 46.8 -64.7 -43.2 31.2 -33.6 -2.7 24 30 A E H > S+ 0 0 43 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.910 112.2 49.6 -66.6 -44.4 28.9 -32.9 0.3 25 31 A K H X S+ 0 0 2 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.875 112.3 47.8 -63.0 -38.9 28.8 -29.1 -0.4 26 32 A L H X S+ 0 0 39 -4,-1.9 4,-2.7 -5,-0.3 5,-0.2 0.938 112.9 49.4 -67.0 -45.1 28.0 -29.7 -4.0 27 33 A N H X S+ 0 0 69 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.931 115.5 42.5 -57.9 -49.2 25.3 -32.2 -3.1 28 34 A I H X S+ 0 0 2 -4,-2.9 4,-2.6 2,-0.2 5,-0.2 0.898 112.7 53.6 -66.9 -41.3 23.7 -29.8 -0.6 29 35 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 -5,-0.2 5,-0.3 0.942 109.9 47.4 -59.1 -49.0 24.1 -26.8 -2.8 30 36 A K H X>S+ 0 0 79 -4,-2.7 4,-3.0 1,-0.2 5,-0.6 0.920 113.2 49.2 -58.3 -45.7 22.3 -28.6 -5.7 31 37 A F H X>S+ 0 0 18 -4,-2.0 5,-2.6 -5,-0.2 4,-1.6 0.924 110.9 47.2 -61.7 -49.4 19.5 -29.7 -3.4 32 38 A L H <>S+ 0 0 1 -4,-2.6 6,-2.9 3,-0.2 5,-0.5 0.894 120.6 38.0 -61.0 -42.7 18.8 -26.4 -1.7 33 39 A L H <5S+ 0 0 2 -4,-2.1 -2,-0.2 4,-0.3 -1,-0.2 0.926 130.4 26.7 -76.1 -47.5 18.7 -24.5 -5.0 34 40 A Q H <5S+ 0 0 76 -4,-3.0 -3,-0.2 -5,-0.3 -2,-0.2 0.914 134.8 23.4 -85.4 -45.1 17.0 -27.1 -7.2 35 41 A K T < - c 0 75A 9 -2,-0.3 3,-1.1 29,-0.2 31,-0.2 -0.951 43.7-117.2-113.7 131.9 34.1 -17.6 3.3 46 52 A A T 3 S+ 0 0 1 29,-3.1 37,-0.1 -2,-0.4 38,-0.1 -0.292 93.1 19.1 -68.9 153.3 36.8 -16.2 1.1 47 53 A R T 3 S+ 0 0 110 35,-0.1 -1,-0.2 36,-0.1 3,-0.1 0.542 83.1 124.6 66.3 7.3 40.5 -16.7 2.0 48 54 A V S < S- 0 0 70 -3,-1.1 2,-0.3 1,-0.3 -2,-0.1 0.949 80.2 -67.0 -61.0 -47.5 39.6 -19.5 4.3 49 55 A S > - 0 0 67 0, 0.0 4,-0.7 0, 0.0 -1,-0.3 -0.956 52.4 -71.4 172.7 173.1 42.0 -21.9 2.4 50 56 A K T 4 S+ 0 0 185 -2,-0.3 2,-0.4 1,-0.2 0, 0.0 -0.555 115.3 40.8 -81.8 152.8 42.8 -23.7 -0.8 51 57 A G T > S+ 0 0 19 -2,-0.2 4,-3.5 1,-0.1 -1,-0.2 -0.361 109.5 63.3 100.3 -51.9 40.5 -26.6 -1.4 52 58 A E H > S+ 0 0 28 -2,-0.4 4,-1.7 2,-0.2 -2,-0.2 0.801 104.2 48.9 -70.3 -27.8 37.7 -24.4 -0.2 53 59 A L H X S+ 0 0 35 -4,-0.7 4,-1.8 2,-0.2 -1,-0.2 0.913 111.6 47.5 -74.0 -45.6 38.6 -22.4 -3.3 54 60 A E H > S+ 0 0 96 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.938 109.7 54.8 -59.1 -48.0 38.6 -25.5 -5.4 55 61 A T H X S+ 0 0 8 -4,-3.5 4,-2.1 1,-0.2 -1,-0.2 0.900 107.9 47.5 -53.3 -47.4 35.2 -26.5 -3.9 56 62 A V H X S+ 0 0 1 -4,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.855 109.3 55.8 -65.0 -33.2 33.7 -23.1 -4.8 57 63 A Q H X S+ 0 0 69 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.894 107.1 48.0 -65.8 -41.3 35.1 -23.5 -8.3 58 64 A K H X S+ 0 0 89 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.938 112.3 49.1 -65.5 -45.3 33.4 -26.9 -8.9 59 65 A I H X S+ 0 0 0 -4,-2.1 4,-3.7 1,-0.2 -1,-0.2 0.861 113.1 47.5 -63.0 -34.5 30.1 -25.5 -7.6 60 66 A M H X S+ 0 0 9 -4,-2.0 4,-2.1 30,-0.3 -1,-0.2 0.859 108.6 54.7 -73.9 -34.5 30.4 -22.5 -9.9 61 67 A E H X S+ 0 0 136 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.957 117.1 37.7 -60.3 -48.0 31.4 -24.9 -12.8 62 68 A W H X S+ 0 0 27 -4,-2.8 4,-1.2 2,-0.2 3,-0.3 0.964 113.6 54.0 -66.3 -55.2 28.1 -26.7 -12.1 63 69 A A H <>S+ 0 0 0 -4,-3.7 5,-3.1 1,-0.3 6,-0.7 0.805 107.9 52.4 -50.8 -33.6 26.0 -23.6 -11.2 64 70 A A H ><5S+ 0 0 49 -4,-2.1 3,-1.9 1,-0.2 -1,-0.3 0.931 102.9 57.8 -68.0 -45.9 27.0 -22.1 -14.6 65 71 A T H 3<5S+ 0 0 100 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.770 114.4 39.7 -52.5 -28.1 25.9 -25.3 -16.3 66 72 A E T 3<5S- 0 0 78 -4,-1.2 -1,-0.3 -3,-0.1 -2,-0.2 0.276 111.9-113.0-109.7 10.3 22.5 -24.6 -14.8 67 73 A Q T < 5S+ 0 0 156 -3,-1.9 -3,-0.2 -5,-0.2 -2,-0.1 0.883 87.2 111.9 60.2 40.5 22.2 -20.8 -15.1 68 74 A L > < + 0 0 27 -5,-3.1 3,-3.1 -8,-0.1 4,-0.2 0.364 26.6 113.1-123.6 2.1 22.3 -20.4 -11.3 69 75 A T G > S+ 0 0 38 -6,-0.7 3,-1.4 1,-0.3 24,-0.5 0.793 75.1 60.4 -45.2 -37.7 25.7 -18.7 -10.8 70 76 A E G 3 S+ 0 0 99 1,-0.3 -1,-0.3 -7,-0.1 -2,-0.1 0.520 97.0 63.2 -71.8 -4.5 23.9 -15.5 -9.6 71 77 A R G < S+ 0 0 82 -3,-3.1 -30,-2.2 -31,-0.1 2,-0.4 0.385 85.1 85.2-100.6 1.8 22.4 -17.5 -6.8 72 78 A I E < -c 41 0A 0 -3,-1.4 21,-0.4 -4,-0.2 2,-0.4 -0.889 59.8-168.1-107.0 135.0 25.6 -18.4 -5.0 73 79 A E E -c 42 0A 2 -32,-2.8 -30,-1.0 -2,-0.4 -29,-0.8 -0.954 9.5-152.0-128.0 145.4 27.1 -16.0 -2.5 74 80 A I E -cd 44 95A 0 20,-2.0 22,-3.2 -2,-0.4 2,-0.5 -0.947 19.1-127.1-118.2 132.2 30.5 -15.8 -0.7 75 81 A L E +cd 45 96A 9 -31,-3.4 -29,-3.1 -2,-0.4 2,-0.2 -0.627 40.9 175.1 -75.6 123.3 31.3 -14.2 2.7 76 82 A G E - d 0 97A 0 20,-2.4 22,-1.6 -2,-0.5 2,-0.3 -0.712 18.8-133.6-124.4 176.7 34.1 -11.7 2.2 77 83 A F E - d 0 98A 64 -2,-0.2 2,-1.6 20,-0.2 6,-0.2 -0.829 29.2-101.0-131.1 167.4 36.0 -9.2 4.2 78 84 A V S S+ 0 0 35 20,-0.6 3,-0.1 -2,-0.3 43,-0.1 -0.601 71.0 128.1 -86.7 76.2 37.2 -5.6 4.1 79 85 A D S > S- 0 0 30 -2,-1.6 2,-1.0 1,-0.2 3,-0.9 0.085 71.5-113.1-119.7 21.6 40.8 -6.5 3.3 80 86 A G T 3 S- 0 0 18 1,-0.2 4,-0.2 40,-0.2 -1,-0.2 -0.727 86.3 -14.1 89.5-100.9 41.5 -4.3 0.2 81 87 A N T 3> S+ 0 0 70 -2,-1.0 4,-2.3 2,-0.1 -1,-0.2 0.554 115.0 85.2-114.7 -16.1 42.0 -6.6 -2.8 82 88 A K H <> S+ 0 0 88 -3,-0.9 4,-2.2 2,-0.2 5,-0.1 0.899 93.1 42.8 -57.2 -48.1 42.5 -10.1 -1.2 83 89 A T H > S+ 0 0 0 -6,-0.2 4,-2.6 1,-0.2 5,-0.3 0.942 116.3 47.4 -65.6 -48.0 38.8 -11.1 -0.8 84 90 A V H > S+ 0 0 0 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.853 112.0 50.6 -63.1 -36.8 37.7 -9.8 -4.2 85 91 A D H X S+ 0 0 44 -4,-2.3 4,-2.2 2,-0.2 5,-0.2 0.958 111.2 48.5 -64.8 -49.7 40.7 -11.6 -5.9 86 92 A W H X S+ 0 0 28 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.913 115.0 43.7 -55.8 -49.2 39.9 -14.8 -4.1 87 93 A I H X S+ 0 0 0 -4,-2.6 4,-1.2 1,-0.2 5,-0.3 0.799 109.6 59.7 -68.3 -27.2 36.2 -14.7 -5.1 88 94 A K H < S+ 0 0 71 -4,-1.6 -2,-0.2 -5,-0.3 -1,-0.2 0.922 112.1 37.6 -66.0 -43.9 37.3 -13.6 -8.6 89 95 A D H < S+ 0 0 101 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.788 105.8 68.6 -77.4 -30.3 39.2 -16.8 -9.0 90 96 A S H < S- 0 0 2 -4,-2.1 -30,-0.3 -5,-0.2 -1,-0.2 0.852 106.1-122.2 -57.3 -37.2 36.6 -18.9 -7.2 91 97 A G < + 0 0 25 -4,-1.2 -1,-0.1 1,-0.4 -3,-0.1 0.047 68.2 132.9 113.2 -21.7 34.2 -18.4 -10.0 92 98 A A - 0 0 0 -5,-0.3 -1,-0.4 1,-0.1 -22,-0.1 -0.216 42.3-162.1 -61.2 151.0 31.5 -16.9 -7.7 93 99 A K + 0 0 91 -24,-0.5 41,-1.7 -21,-0.4 2,-0.4 0.323 65.7 69.1-117.8 3.8 29.9 -13.7 -8.8 94 100 A V E - e 0 134A 4 -22,-0.3 -20,-2.0 39,-0.2 2,-0.4 -0.990 56.0-166.9-132.8 133.2 28.4 -12.4 -5.5 95 101 A L E -de 74 135A 0 39,-2.8 41,-2.5 -2,-0.4 2,-0.8 -0.955 10.1-157.7-118.2 129.1 30.2 -11.1 -2.4 96 102 A N E -de 75 136A 0 -22,-3.2 -20,-2.4 -2,-0.4 2,-0.3 -0.898 26.8-144.5-105.0 100.7 28.5 -10.6 1.0 97 103 A L E -de 76 137A 0 39,-3.2 41,-3.9 -2,-0.8 2,-0.8 -0.495 0.8-140.5 -74.0 130.9 30.8 -8.0 2.6 98 104 A L E +de 77 138A 35 -22,-1.6 -20,-0.6 -2,-0.3 2,-0.3 -0.792 32.2 168.1 -91.5 108.3 31.4 -8.3 6.3 99 105 A T E - e 0 139A 0 39,-2.5 41,-1.9 -2,-0.8 2,-0.7 -0.803 42.7 -93.8-117.8 162.8 31.4 -4.7 7.8 100 106 A K E - e 0 140A 18 -2,-0.3 41,-0.1 39,-0.2 39,-0.1 -0.658 33.3-177.8 -79.7 113.2 31.3 -3.5 11.5 101 107 A G + 0 0 0 39,-2.8 2,-0.4 -2,-0.7 40,-0.2 0.438 66.4 58.8 -89.5 -1.4 27.8 -2.8 12.5 102 108 A S S > S- 0 0 2 38,-0.3 4,-2.2 1,-0.1 3,-0.4 -0.994 71.9-140.2-131.6 136.7 28.7 -1.6 16.0 103 109 A L H > S+ 0 0 50 -2,-0.4 4,-1.8 1,-0.2 5,-0.2 0.812 106.9 60.8 -60.6 -28.3 31.0 1.3 17.0 104 110 A H H > S+ 0 0 118 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.911 107.3 42.0 -65.1 -44.1 32.2 -1.1 19.8 105 111 A H H >>S+ 0 0 31 -3,-0.4 4,-1.8 2,-0.2 5,-0.7 0.886 111.0 55.7 -70.6 -41.9 33.5 -3.6 17.3 106 112 A L H X>S+ 0 0 0 -4,-2.2 5,-2.0 1,-0.2 4,-1.3 0.909 116.0 37.3 -56.8 -46.0 35.0 -1.1 14.9 107 113 A E H <5S+ 0 0 95 -4,-1.8 -2,-0.2 3,-0.2 -1,-0.2 0.885 117.8 46.9 -76.4 -42.0 37.2 0.4 17.7 108 114 A K H <5S+ 0 0 142 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.684 127.3 26.1 -77.2 -17.8 38.1 -2.7 19.6 109 115 A Q H <5S+ 0 0 116 -4,-1.8 -3,-0.2 -5,-0.1 -2,-0.2 0.768 139.4 18.4-109.3 -45.0 39.0 -4.8 16.5 110 116 A L T < - 0 0 66 -2,-0.2 4,-2.9 1,-0.1 5,-0.4 -0.698 28.7-117.4 -99.7 149.0 37.4 5.9 12.5 114 120 A P H > S+ 0 0 41 0, 0.0 4,-1.7 0, 0.0 -1,-0.1 0.889 120.4 49.0 -52.3 -33.3 34.0 5.7 10.9 115 121 A K H > S+ 0 0 166 2,-0.2 4,-1.5 3,-0.1 5,-0.1 0.955 112.4 44.5 -68.9 -51.8 35.5 7.9 8.1 116 122 A E H >> S+ 0 0 98 1,-0.2 4,-1.8 2,-0.2 3,-0.7 0.956 115.5 47.9 -55.9 -55.1 38.6 5.7 7.6 117 123 A F H 3X S+ 0 0 4 -4,-2.9 4,-2.4 1,-0.3 -1,-0.2 0.841 107.3 55.6 -56.6 -39.1 36.6 2.5 7.7 118 124 A F H 3X S+ 0 0 25 -4,-1.7 4,-2.8 -5,-0.4 -1,-0.3 0.836 106.4 52.3 -65.0 -30.7 34.1 3.8 5.3 119 125 A T H S+ 0 0 0 -4,-2.6 5,-2.3 -5,-0.3 3,-0.4 0.939 110.4 44.1 -67.1 -48.1 34.5 -5.7 -6.4 129 135 A I H ><5S+ 0 0 70 -4,-2.6 3,-2.4 1,-0.2 -2,-0.2 0.941 110.5 55.3 -60.2 -47.6 32.2 -4.0 -8.9 130 136 A K H 3<5S+ 0 0 167 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.774 106.8 54.0 -55.6 -27.7 35.2 -3.2 -11.1 131 137 A S T 3<5S- 0 0 30 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.208 123.7-101.3 -94.9 14.0 35.9 -7.0 -10.9 132 138 A G T < 5S+ 0 0 50 -3,-2.4 -3,-0.2 1,-0.3 2,-0.2 0.573 80.1 127.3 81.7 9.9 32.4 -8.1 -12.1 133 139 A L < - 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