==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 14-MAY-08 2VTE . COMPND 2 MOLECULE: UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.HUMLJAN,M.KOTNIK,C.CONTRERAS-MARTEL,D.BLANOT,U.URLEB, . 434 4 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18623.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 301 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 67 15.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 21 4.8 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 31 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 102 23.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 2 2 0 3 0 2 0 1 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 6 5 1 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 PARALLEL BRIDGES PER LADDER . 1 0 0 1 2 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 1 1 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 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 1 A A 0 0 79 0, 0.0 2,-0.5 0, 0.0 99,-0.0 0.000 360.0 360.0 360.0 163.7 -2.9 3.8 -1.2 2 2 A D + 0 0 123 1,-0.1 0, 0.0 2,-0.1 0, 0.0 -0.926 360.0 171.3-117.9 117.4 -0.2 1.0 -0.7 3 3 A Y > + 0 0 12 -2,-0.5 3,-2.1 24,-0.1 -1,-0.1 0.427 29.7 143.7-101.6 -0.1 -0.1 -1.0 2.6 4 4 A Q T 3 S- 0 0 129 1,-0.3 25,-0.1 25,-0.1 24,-0.1 -0.131 76.2 -2.6 -46.9 125.0 2.5 -3.6 1.4 5 5 A G T 3 S+ 0 0 79 23,-0.3 -1,-0.3 1,-0.2 2,-0.2 0.443 97.3 138.1 67.0 6.6 4.9 -4.6 4.2 6 6 A K < - 0 0 86 -3,-2.1 2,-0.9 1,-0.1 -1,-0.2 -0.539 60.2-117.3 -80.1 149.6 3.4 -2.3 6.8 7 7 A N - 0 0 51 -2,-0.2 59,-2.6 57,-0.2 60,-2.1 -0.738 41.2-168.1 -80.2 105.1 2.8 -3.2 10.5 8 8 A V E -a 67 0A 1 -2,-0.9 24,-2.2 22,-0.4 2,-0.5 -0.854 14.2-172.7-105.5 127.9 -1.0 -2.8 10.8 9 9 A V E -ab 68 32A 0 58,-2.6 60,-3.7 -2,-0.5 2,-0.5 -0.963 6.1-162.2-116.2 126.8 -3.0 -2.8 14.0 10 10 A I E -ab 69 33A 2 22,-2.8 24,-2.5 -2,-0.5 2,-0.6 -0.920 8.9-153.9-103.8 124.0 -6.8 -2.8 14.0 11 11 A I E +ab 70 34A 3 58,-3.2 60,-3.1 -2,-0.5 24,-0.2 -0.918 63.4 20.3-102.0 117.0 -8.4 -1.7 17.3 12 12 A G - 0 0 7 22,-3.2 23,-0.1 -2,-0.6 -1,-0.1 0.536 63.9-146.0 99.0 122.4 -11.9 -3.2 17.9 13 13 A L > + 0 0 4 4,-0.2 4,-1.2 3,-0.1 3,-0.3 0.249 48.3 103.0 -88.1-137.8 -13.5 -6.2 16.3 14 14 A G H > S- 0 0 12 1,-0.2 4,-2.1 2,-0.2 5,-0.2 -0.497 98.6 -42.0 86.5-166.8 -17.1 -6.6 15.5 15 15 A L H > S+ 0 0 94 2,-0.2 4,-2.0 -2,-0.2 -1,-0.2 0.907 142.6 45.6 -60.4 -41.2 -18.5 -6.3 12.0 16 16 A T H > S+ 0 0 32 -3,-0.3 4,-2.1 2,-0.2 3,-0.4 0.983 112.7 46.7 -73.3 -55.6 -16.3 -3.4 11.2 17 17 A G H X S+ 0 0 3 -4,-1.2 4,-2.1 1,-0.3 -1,-0.2 0.850 113.2 52.9 -53.1 -39.3 -13.1 -4.6 12.7 18 18 A L H X S+ 0 0 16 -4,-2.1 4,-2.4 1,-0.2 -1,-0.3 0.891 106.9 51.3 -64.4 -37.7 -13.8 -7.9 10.8 19 19 A S H X S+ 0 0 4 -4,-2.0 4,-1.3 -3,-0.4 -2,-0.2 0.863 109.6 50.1 -70.4 -33.1 -14.3 -6.0 7.6 20 20 A C H X S+ 0 0 3 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.890 107.9 53.7 -69.3 -40.1 -11.0 -4.3 8.0 21 21 A V H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 3,-0.3 0.975 110.0 46.2 -54.7 -55.3 -9.3 -7.6 8.7 22 22 A D H X S+ 0 0 90 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.822 109.4 58.3 -51.2 -36.4 -10.6 -9.0 5.4 23 23 A F H < S+ 0 0 9 -4,-1.3 4,-0.4 2,-0.2 -1,-0.2 0.915 110.5 39.7 -67.9 -43.2 -9.5 -5.7 3.7 24 24 A F H ><>S+ 0 0 0 -4,-2.0 5,-2.0 -3,-0.3 3,-1.1 0.936 114.5 51.7 -75.3 -45.3 -5.9 -6.1 4.6 25 25 A L H ><5S+ 0 0 59 -4,-2.4 3,-3.1 1,-0.3 -2,-0.2 0.943 106.5 53.3 -53.0 -54.7 -5.7 -9.9 4.1 26 26 A A T 3<5S+ 0 0 88 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.626 109.9 52.6 -55.6 -16.3 -7.2 -9.7 0.5 27 27 A R T < 5S- 0 0 101 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.248 125.7-103.2-104.4 10.6 -4.4 -7.1 -0.1 28 28 A G T < 5S+ 0 0 58 -3,-3.1 2,-0.4 1,-0.2 -23,-0.3 0.806 84.3 117.4 74.8 31.1 -1.6 -9.4 1.2 29 29 A V < - 0 0 8 -5,-2.0 -2,-0.2 -25,-0.1 -1,-0.2 -0.994 51.8-151.5-131.3 126.2 -1.1 -7.8 4.6 30 30 A T - 0 0 89 -2,-0.4 -22,-0.4 -3,-0.1 2,-0.1 -0.870 21.1-169.9 -97.0 113.8 -1.7 -9.7 7.9 31 31 A P - 0 0 1 0, 0.0 20,-0.4 0, 0.0 2,-0.3 -0.438 17.4-125.4 -89.7 179.4 -2.7 -7.2 10.5 32 32 A R E -b 9 0A 45 -24,-2.2 -22,-2.8 18,-0.1 2,-0.4 -0.919 21.9-143.5-122.0 148.7 -3.0 -7.8 14.3 33 33 A V E -bc 10 52A 1 18,-2.2 20,-2.1 -2,-0.3 2,-0.3 -0.894 15.6-177.3-114.8 144.8 -6.2 -7.1 16.2 34 34 A M E -bc 11 53A 0 -24,-2.5 -22,-3.2 -2,-0.4 2,-0.3 -0.991 1.5-180.0-139.2 151.1 -6.8 -5.7 19.7 35 35 A D E - c 0 54A 3 18,-1.8 21,-1.1 21,-0.5 20,-1.1 -0.996 31.2-138.2-149.5 139.1 -10.0 -5.1 21.8 36 36 A T S S+ 0 0 64 -2,-0.3 2,-0.4 19,-0.2 21,-0.1 0.635 85.8 87.3 -76.5 -7.9 -10.5 -3.8 25.3 37 37 A R S S- 0 0 64 1,-0.2 18,-0.8 19,-0.1 19,-0.2 -0.764 77.4-139.3 -95.6 134.3 -13.2 -6.4 25.8 38 38 A M S S+ 0 0 131 -2,-0.4 -1,-0.2 1,-0.3 18,-0.1 0.928 101.7 23.5 -56.1 -45.7 -12.1 -9.9 27.0 39 39 A T S S- 0 0 107 -3,-0.1 -1,-0.3 16,-0.1 -3,-0.0 -0.647 87.0-163.1-127.1 85.2 -14.5 -11.4 24.6 40 40 A P > - 0 0 4 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.183 32.8 -98.9 -72.7 159.4 -15.4 -9.1 21.7 41 41 A P T 3 S+ 0 0 80 0, 0.0 3,-0.1 0, 0.0 -26,-0.0 0.543 114.7 28.5 -67.0 -23.8 -18.3 -9.6 19.4 42 42 A G T > S+ 0 0 0 1,-0.1 3,-1.1 2,-0.1 4,-0.4 0.043 81.8 122.2-117.2 28.9 -16.8 -11.3 16.4 43 43 A L G X S+ 0 0 27 -3,-2.0 3,-1.4 1,-0.3 -1,-0.1 0.888 76.8 43.2 -61.0 -49.8 -13.9 -13.1 18.1 44 44 A D G 3 S+ 0 0 160 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.520 108.7 63.2 -78.6 -1.3 -14.7 -16.7 17.1 45 45 A K G < S+ 0 0 147 -3,-1.1 -1,-0.3 2,-0.1 -2,-0.2 0.482 84.3 102.5 -93.0 -5.7 -15.5 -15.4 13.6 46 46 A L S < S- 0 0 14 -3,-1.4 4,-0.1 -4,-0.4 -28,-0.0 -0.565 81.4 -97.9 -87.1 137.8 -11.9 -14.2 13.0 47 47 A P > - 0 0 49 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 -0.122 29.1-127.2 -54.5 152.7 -9.2 -16.0 10.9 48 48 A E T 3 S+ 0 0 194 1,-0.2 -2,-0.1 3,-0.0 0, 0.0 0.772 102.6 59.1 -74.6 -31.3 -6.7 -18.2 12.8 49 49 A A T 3 S+ 0 0 88 2,-0.1 2,-0.6 0, 0.0 -1,-0.2 0.372 84.3 98.3 -84.9 1.7 -3.5 -16.8 11.4 50 50 A V S < S- 0 0 2 -3,-0.9 -18,-0.1 -4,-0.1 2,-0.1 -0.852 74.6-133.0 -92.6 116.2 -4.4 -13.3 12.7 51 51 A E - 0 0 108 -2,-0.6 -18,-2.2 -20,-0.4 2,-0.4 -0.429 29.4-170.3 -64.3 135.5 -2.7 -12.5 16.1 52 52 A R E -c 33 0A 83 -20,-0.2 2,-0.4 -2,-0.1 -18,-0.2 -0.993 17.8-165.2-133.5 147.6 -5.2 -11.0 18.6 53 53 A H E +c 34 0A 48 -20,-2.1 -18,-1.8 -2,-0.4 2,-0.3 -0.995 19.4 177.5-126.0 123.5 -4.9 -9.4 22.0 54 54 A T E +c 35 0A 33 -2,-0.4 -16,-0.2 -20,-0.2 -18,-0.2 -0.840 49.5 47.0-125.9 166.1 -8.0 -8.9 24.1 55 55 A G S S+ 0 0 33 -20,-1.1 2,-0.3 -18,-0.8 -17,-0.2 0.275 117.4 10.3 94.2 -10.0 -9.0 -7.6 27.5 56 56 A S S S- 0 0 57 -21,-1.1 -21,-0.5 -19,-0.2 2,-0.3 -0.948 91.2 -79.4-177.2 165.7 -7.0 -4.4 27.1 57 57 A L - 0 0 18 -2,-0.3 2,-0.7 -23,-0.1 -3,-0.1 -0.646 40.6-133.9 -77.4 142.6 -5.0 -2.4 24.6 58 58 A N > - 0 0 25 -2,-0.3 4,-2.5 1,-0.1 5,-0.1 -0.867 16.7-170.7-101.6 107.9 -1.5 -3.6 23.9 59 59 A D H > S+ 0 0 81 -2,-0.7 4,-2.3 2,-0.2 5,-0.2 0.776 85.4 60.0 -71.6 -30.5 1.1 -0.7 23.9 60 60 A E H > S+ 0 0 161 2,-0.2 4,-1.4 1,-0.1 -1,-0.2 0.958 111.2 41.5 -54.4 -58.5 3.9 -2.9 22.6 61 61 A W H > S+ 0 0 31 1,-0.2 4,-1.0 2,-0.2 -2,-0.2 0.919 115.9 49.7 -54.0 -50.9 1.8 -3.5 19.5 62 62 A L H >< S+ 0 0 0 -4,-2.5 3,-0.6 1,-0.2 -1,-0.2 0.891 110.6 48.1 -54.8 -41.8 0.6 0.0 19.2 63 63 A M H 3< S+ 0 0 92 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.765 112.1 50.6 -84.9 -20.5 4.0 1.6 19.5 64 64 A A H 3< S+ 0 0 54 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.591 89.9 110.5 -78.8 -17.8 5.5 -0.7 16.9 65 65 A A << - 0 0 6 -4,-1.0 -57,-0.2 -3,-0.6 3,-0.1 -0.198 51.3-162.7 -71.4 149.7 2.8 -0.1 14.3 66 66 A D S S+ 0 0 82 -59,-2.6 24,-0.7 1,-0.3 2,-0.3 0.690 88.0 19.0 -90.5 -28.3 3.1 1.7 11.0 67 67 A L E -ad 8 90A 2 -60,-2.1 -58,-2.6 22,-0.1 2,-0.4 -0.989 67.0-159.0-145.0 131.6 -0.7 2.2 10.7 68 68 A I E -ad 9 91A 0 22,-2.4 24,-2.5 -2,-0.3 2,-0.6 -0.961 4.8-160.7-110.9 129.0 -3.4 2.0 13.4 69 69 A V E -ad 10 92A 2 -60,-3.7 -58,-3.2 -2,-0.4 2,-0.6 -0.915 15.2-161.6-111.0 105.4 -7.0 1.3 12.3 70 70 A A E -a 11 0A 3 22,-2.8 24,-0.3 -2,-0.6 -58,-0.2 -0.779 14.7-128.7-101.3 120.2 -9.3 2.4 15.1 71 71 A S > - 0 0 14 -60,-3.1 3,-1.3 -2,-0.6 -58,-0.1 -0.214 28.0-117.2 -47.4 145.9 -13.0 1.2 15.5 72 72 A P T 3 S+ 0 0 7 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.711 111.3 71.5 -61.1 -11.3 -15.4 4.2 15.9 73 73 A G T 3 S+ 0 0 20 2,-0.1 2,-0.4 88,-0.0 -61,-0.1 0.608 86.0 73.5 -85.3 -10.8 -16.2 2.6 19.4 74 74 A I S < S- 0 0 21 -3,-1.3 2,-0.2 -63,-0.2 -63,-0.0 -0.877 86.8-120.0-101.6 137.3 -12.8 3.5 20.9 75 75 A A > - 0 0 28 -2,-0.4 3,-1.9 1,-0.2 6,-0.2 -0.448 4.6-141.6 -75.0 131.8 -12.0 7.2 21.7 76 76 A L T 3 S+ 0 0 59 1,-0.3 -1,-0.2 -2,-0.2 9,-0.1 0.724 104.3 65.0 -55.3 -21.0 -9.1 8.8 20.0 77 77 A A T 3 S+ 0 0 81 109,-0.1 -1,-0.3 4,-0.1 -2,-0.1 0.421 71.1 124.8 -87.8 2.5 -8.5 10.4 23.4 78 78 A H S X> S- 0 0 58 -3,-1.9 4,-3.0 1,-0.1 3,-0.7 -0.407 73.2-120.4 -64.6 132.7 -7.8 7.1 24.9 79 79 A P H 3> S+ 0 0 102 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.853 112.2 50.3 -45.2 -43.1 -4.3 7.4 26.6 80 80 A S H 3> S+ 0 0 15 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.894 115.4 43.0 -63.6 -40.1 -2.7 4.5 24.4 81 81 A L H <> S+ 0 0 0 -3,-0.7 4,-2.6 -6,-0.2 -1,-0.2 0.898 112.1 52.3 -70.6 -47.1 -4.0 6.2 21.2 82 82 A S H X S+ 0 0 51 -4,-3.0 4,-3.0 2,-0.2 -2,-0.2 0.880 109.1 51.4 -53.9 -42.3 -3.0 9.7 22.2 83 83 A A H X S+ 0 0 45 -4,-2.0 4,-1.2 -5,-0.3 -1,-0.2 0.891 111.4 46.9 -60.9 -40.5 0.5 8.4 23.0 84 84 A A H <>S+ 0 0 0 -4,-1.4 5,-2.4 2,-0.2 -2,-0.2 0.851 112.0 50.7 -75.9 -34.6 0.8 6.8 19.5 85 85 A A H ><5S+ 0 0 53 -4,-2.6 3,-1.9 1,-0.2 -2,-0.2 0.953 106.8 53.8 -65.1 -53.1 -0.6 9.9 17.9 86 86 A D H 3<5S+ 0 0 135 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.797 105.3 56.0 -43.1 -36.3 2.1 12.0 19.8 87 87 A A T 3<5S- 0 0 63 -4,-1.2 -1,-0.2 -5,-0.1 -2,-0.2 0.326 121.6-106.1 -81.0 1.0 4.8 9.6 18.3 88 88 A G T < 5 + 0 0 67 -3,-1.9 2,-0.4 1,-0.3 -3,-0.2 0.699 65.8 155.9 84.3 18.7 3.7 10.3 14.8 89 89 A I < - 0 0 26 -5,-2.4 -1,-0.3 -6,-0.1 2,-0.2 -0.674 47.4-115.4 -86.4 135.2 2.0 7.0 14.2 90 90 A E E -d 67 0A 84 -24,-0.7 -22,-2.4 -2,-0.4 2,-0.4 -0.415 31.7-166.9 -78.2 133.0 -0.7 7.3 11.6 91 91 A I E +d 68 0A 36 -24,-0.2 2,-0.2 -2,-0.2 -22,-0.2 -0.989 17.6 152.9-123.2 119.8 -4.3 6.6 12.8 92 92 A V E -d 69 0A 3 -24,-2.5 -22,-2.8 -2,-0.4 2,-0.2 -0.788 27.2-136.8-128.4 177.1 -7.3 6.0 10.5 93 93 A G > - 0 0 0 72,-0.9 4,-1.6 -24,-0.2 5,-0.1 -0.648 39.1 -87.1-123.6-166.9 -10.7 4.3 10.5 94 94 A D H > S+ 0 0 5 -24,-0.3 4,-2.5 1,-0.2 5,-0.1 0.888 123.0 55.4 -72.7 -34.7 -12.6 2.1 8.1 95 95 A I H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.896 107.5 51.8 -66.8 -36.0 -14.3 5.0 6.3 96 96 A E H > S+ 0 0 0 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.897 108.9 47.6 -67.5 -42.5 -10.9 6.4 5.5 97 97 A L H < S+ 0 0 0 -4,-1.6 3,-0.5 1,-0.2 4,-0.4 0.934 114.2 50.5 -62.3 -41.0 -9.6 3.2 4.1 98 98 A F H >X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 3,-1.5 0.917 106.1 52.2 -60.3 -49.6 -12.8 3.1 2.0 99 99 A C H 3< S+ 0 0 18 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.698 104.7 58.1 -61.7 -24.8 -12.6 6.7 0.7 100 100 A R T 3< S+ 0 0 61 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.534 117.6 31.8 -82.8 -13.9 -9.0 6.0 -0.6 101 101 A E T <4 S+ 0 0 50 -3,-1.5 -2,-0.2 -4,-0.4 -1,-0.1 0.669 87.4 114.9-112.0 -35.3 -10.2 3.1 -2.7 102 102 A A < - 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