==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE(ACTING IN CYCLIC AMIDES) 27-SEP-93 1BLC . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR C.C.H.CHEN,O.HERZBERG . 257 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11486.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 16.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 10 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 14.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 29.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.7 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 1 0 0 0 1 0 0 6 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 1 1 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 31 A K 0 0 73 0, 0.0 2,-0.2 0, 0.0 254,-0.1 0.000 360.0 360.0 360.0 179.2 29.7 -12.4 -22.6 2 32 A E > - 0 0 133 1,-0.2 4,-1.3 250,-0.1 3,-0.2 -0.332 360.0-147.5 -63.4 132.6 30.1 -15.4 -20.3 3 33 A L H > S+ 0 0 16 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.854 97.3 64.1 -65.2 -33.7 26.9 -16.1 -18.3 4 34 A N H > S+ 0 0 58 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.933 104.6 42.4 -61.0 -46.4 29.1 -17.4 -15.6 5 35 A D H > S+ 0 0 93 2,-0.3 4,-3.4 1,-0.2 -1,-0.2 0.673 109.6 58.4 -81.3 -7.7 30.7 -14.0 -15.0 6 36 A L H X S+ 0 0 2 -4,-1.3 4,-3.0 2,-0.2 6,-0.3 0.952 108.4 47.0 -69.6 -47.2 27.3 -12.4 -15.4 7 37 A E H X>S+ 0 0 23 -4,-2.8 4,-1.9 2,-0.2 5,-1.4 0.931 117.7 42.4 -58.9 -44.1 26.4 -14.6 -12.4 8 38 A K H <5S+ 0 0 128 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.953 114.2 49.2 -69.9 -51.3 29.6 -13.5 -10.7 9 39 A K H <5S+ 0 0 135 -4,-3.4 -1,-0.2 1,-0.2 -2,-0.2 0.812 124.1 32.0 -52.2 -44.1 29.3 -9.9 -11.5 10 40 A Y H <5S- 0 0 30 -4,-3.0 -1,-0.2 -5,-0.1 -2,-0.2 0.592 97.9-132.1 -93.4 -11.1 25.7 -9.8 -10.4 11 41 A N T <5 + 0 0 108 -4,-1.9 224,-0.4 -5,-0.3 2,-0.2 0.831 68.3 128.0 58.8 34.9 25.9 -12.4 -7.6 12 42 A A < - 0 0 7 -5,-1.4 2,-0.5 -6,-0.3 -1,-0.3 -0.636 65.4-115.7-118.7 173.0 22.8 -13.8 -9.2 13 43 A H E -A 233 0A 54 220,-3.2 220,-1.7 -2,-0.2 2,-0.4 -0.954 31.2-156.1-111.1 122.9 21.5 -17.2 -10.6 14 44 A I E -A 232 0A 0 -2,-0.5 2,-0.5 218,-0.2 218,-0.2 -0.948 14.3-176.3-112.3 134.8 20.8 -17.2 -14.4 15 45 A G E +A 231 0A 0 216,-2.8 216,-3.4 -2,-0.4 2,-0.4 -0.991 16.6 176.0-128.8 116.4 18.4 -19.6 -16.2 16 46 A V E +AB 230 29A 0 13,-2.8 13,-1.5 -2,-0.5 2,-0.4 -0.991 17.4 170.9-134.0 137.3 18.4 -19.2 -20.0 17 47 A Y E +AB 229 28A 2 212,-2.3 212,-3.8 -2,-0.4 2,-0.4 -0.987 10.7 175.3-144.4 118.6 16.7 -20.9 -22.9 18 48 A A E -AB 228 27A 0 9,-2.2 9,-1.8 -2,-0.4 2,-0.4 -0.992 6.8-170.8-127.8 136.6 16.9 -19.5 -26.4 19 49 A L E -AB 227 26A 18 208,-2.6 208,-2.7 -2,-0.4 2,-0.7 -0.999 17.5-147.7-135.1 124.7 15.5 -21.1 -29.5 20 50 A D E > -A 226 0A 7 5,-2.8 4,-1.9 -2,-0.4 206,-0.2 -0.892 12.7-162.3 -87.1 117.1 16.1 -20.0 -33.0 21 51 A T T 4 S+ 0 0 33 204,-1.5 -1,-0.2 -2,-0.7 205,-0.1 0.858 86.1 52.5 -77.2 -30.7 12.9 -21.0 -34.7 22 52 A K T 4 S+ 0 0 142 203,-0.2 -1,-0.1 1,-0.2 204,-0.0 0.982 127.4 18.5 -57.9 -60.1 14.4 -20.8 -38.2 23 53 A S T 4 S- 0 0 79 2,-0.1 -2,-0.2 1,-0.0 -1,-0.2 0.695 94.5-125.5 -89.4 -22.8 17.4 -23.0 -37.5 24 54 A G < + 0 0 44 -4,-1.9 2,-0.3 1,-0.3 -3,-0.2 0.595 56.0 154.1 78.4 11.2 16.3 -24.9 -34.4 25 55 A K - 0 0 96 232,-0.1 -5,-2.8 -5,-0.0 2,-0.3 -0.604 25.1-161.5 -76.3 136.0 19.5 -23.7 -32.6 26 56 A E E -B 19 0A 75 -2,-0.3 2,-0.4 -7,-0.2 -7,-0.2 -0.793 17.6-161.6-117.0 151.7 19.3 -23.5 -28.8 27 57 A V E -B 18 0A 19 -9,-1.8 -9,-2.2 -2,-0.3 2,-0.3 -0.982 23.1-177.5-133.6 114.3 21.4 -21.7 -26.2 28 59 A K E +B 17 0A 107 -2,-0.4 -11,-0.2 -11,-0.2 2,-0.2 -0.876 14.2 168.5-116.0 154.8 20.8 -23.3 -22.7 29 60 A F E S-B 16 0A 39 -13,-1.5 -13,-2.8 -2,-0.3 4,-0.1 -0.666 82.6 -14.6-169.4 110.2 22.3 -22.3 -19.3 30 61 A N S > S+ 0 0 64 -2,-0.2 3,-1.5 -15,-0.2 -13,-0.1 0.852 91.5 160.2 57.6 27.3 20.9 -23.7 -16.0 31 62 A S T 3 + 0 0 11 1,-0.3 120,-2.2 -15,-0.1 121,-0.3 0.492 61.4 43.9 -55.0 -31.8 18.2 -24.7 -18.4 32 63 A D T 3 S+ 0 0 124 118,-0.1 2,-0.5 117,-0.1 -1,-0.3 0.138 88.4 109.2-108.3 16.7 16.6 -27.5 -16.3 33 64 A K S < S- 0 0 72 -3,-1.5 2,-0.2 -4,-0.1 118,-0.1 -0.787 70.0-120.8-100.1 132.6 16.7 -25.5 -13.1 34 65 A R + 0 0 77 -2,-0.5 2,-0.3 115,-0.2 115,-0.3 -0.509 35.3 167.8 -71.8 139.6 13.3 -24.4 -11.7 35 66 A F E -E 148 0B 0 113,-2.7 113,-2.0 -2,-0.2 2,-0.4 -0.937 43.8 -91.9-148.6 160.3 12.4 -20.8 -11.1 36 67 A A E -E 147 0B 3 -2,-0.3 111,-0.3 111,-0.2 169,-0.2 -0.642 29.3-163.4 -74.6 124.3 9.2 -18.8 -10.4 37 68 A Y > + 0 0 3 109,-1.4 3,-2.3 -2,-0.4 4,-0.3 0.688 23.2 171.0 -80.6 -25.2 7.8 -17.6 -13.7 38 69 A A G > - 0 0 0 108,-0.6 3,-1.9 98,-0.4 -1,-0.2 -0.130 68.7 -1.8 49.9-136.7 5.5 -15.1 -12.0 39 70 A S G > S+ 0 0 15 1,-0.3 3,-2.0 2,-0.2 4,-0.3 0.474 116.3 81.1 -59.2 -13.2 3.8 -12.8 -14.5 40 71 A T G X S+ 0 0 0 -3,-2.3 3,-1.6 1,-0.3 4,-0.5 0.802 83.0 68.8 -60.2 -30.1 5.6 -14.3 -17.6 41 72 A S G X> S+ 0 0 7 -3,-1.9 4,-1.5 -4,-0.3 3,-0.8 0.672 77.7 78.9 -59.2 -19.8 2.9 -16.9 -17.2 42 73 A K H <> S+ 0 0 0 -3,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.801 88.9 58.2 -62.6 -26.9 0.2 -14.3 -18.3 43 74 A A H <> S+ 0 0 0 -3,-1.6 4,-1.9 -4,-0.3 -1,-0.2 0.818 104.4 49.7 -70.6 -31.1 1.4 -15.0 -21.9 44 75 A I H <> S+ 0 0 1 -3,-0.8 4,-1.9 -4,-0.5 -2,-0.2 0.936 112.1 44.5 -72.7 -48.7 0.6 -18.7 -21.7 45 76 A N H X S+ 0 0 6 -4,-1.5 4,-2.8 1,-0.2 5,-0.3 0.931 113.6 53.1 -64.3 -46.3 -3.0 -18.3 -20.3 46 77 A S H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.3 -1,-0.2 0.858 110.8 44.9 -51.6 -55.4 -3.6 -15.6 -22.8 47 78 A A H X S+ 0 0 0 -4,-1.9 4,-1.3 2,-0.2 -1,-0.3 0.824 109.7 57.1 -60.5 -38.7 -2.4 -17.8 -25.7 48 79 A I H X S+ 0 0 4 -4,-1.9 4,-1.0 2,-0.2 3,-0.5 0.934 110.3 43.1 -62.0 -44.4 -4.5 -20.7 -24.3 49 80 A L H >X S+ 0 0 1 -4,-2.8 4,-1.0 1,-0.2 3,-0.6 0.910 109.0 60.4 -61.3 -44.0 -7.7 -18.6 -24.5 50 81 A L H 3< S+ 0 0 3 -4,-2.1 117,-0.3 1,-0.3 -1,-0.2 0.788 101.9 52.0 -56.9 -30.9 -6.6 -17.3 -27.9 51 82 A E H 3< S+ 0 0 57 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.807 112.3 47.8 -74.0 -34.5 -6.7 -20.8 -29.3 52 83 A Q H << S+ 0 0 97 -4,-1.0 -2,-0.2 -3,-0.6 -1,-0.2 0.505 110.9 44.2 -93.7 -6.3 -10.2 -21.3 -27.9 53 84 A V S < S- 0 0 23 -4,-1.0 -1,-0.2 -3,-0.2 5,-0.0 -0.963 81.3-125.3-143.3 120.0 -12.0 -18.2 -29.1 54 87 A P > - 0 0 56 0, 0.0 3,-1.7 0, 0.0 -3,-0.1 -0.281 30.2-109.3 -61.1 152.1 -11.7 -16.7 -32.6 55 88 A Y G > S+ 0 0 102 1,-0.3 3,-1.2 2,-0.2 32,-0.1 0.719 118.5 59.3 -49.6 -42.5 -10.7 -13.1 -32.8 56 89 A N G 3 S+ 0 0 102 1,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.794 104.8 52.5 -62.2 -32.8 -14.2 -12.0 -34.0 57 90 A K G < S+ 0 0 112 -3,-1.7 3,-0.5 1,-0.2 -1,-0.3 -0.063 77.7 93.7 -96.8 25.8 -15.6 -13.5 -30.7 58 91 A L < + 0 0 1 -3,-1.2 29,-3.0 1,-0.2 28,-0.5 0.328 68.4 77.9 -94.0 -5.6 -13.3 -11.6 -28.2 59 92 A N + 0 0 115 -3,-0.4 -1,-0.2 26,-0.2 -2,-0.1 0.593 67.8 124.2 -73.1 -16.8 -16.0 -9.0 -27.9 60 93 A K - 0 0 98 -3,-0.5 26,-2.0 25,-0.1 2,-0.3 -0.355 58.9-138.1 -44.0 128.6 -17.7 -11.6 -25.7 61 94 A K E -G 85 0C 123 24,-0.2 2,-0.3 25,-0.1 24,-0.2 -0.743 18.1-167.9-106.1 143.2 -18.3 -9.9 -22.3 62 95 A V E -G 84 0C 11 22,-2.5 22,-1.8 -2,-0.3 2,-0.4 -0.886 24.0-116.8-123.5 150.1 -17.8 -11.5 -18.9 63 96 A H E -G 83 0C 97 -2,-0.3 2,-0.5 20,-0.2 20,-0.2 -0.767 22.7-161.6 -98.6 130.5 -19.1 -10.1 -15.5 64 97 A I E +G 82 0C 0 18,-3.1 17,-1.9 15,-0.4 18,-0.7 -0.955 11.9 175.5-106.1 129.1 -16.7 -9.0 -12.8 65 98 A N > - 0 0 66 -2,-0.5 3,-1.4 15,-0.2 4,-0.5 -0.702 50.2 -88.3-119.3-176.9 -17.8 -8.5 -9.1 66 99 A K G > S+ 0 0 165 1,-0.3 3,-0.5 -2,-0.3 14,-0.1 0.672 123.1 63.9 -62.8 -27.2 -15.8 -7.7 -6.0 67 100 A D G 3 S+ 0 0 154 1,-0.2 -1,-0.3 3,-0.0 13,-0.0 0.768 97.9 58.2 -69.7 -29.1 -15.1 -11.4 -5.4 68 101 A D G < S+ 0 0 41 -3,-1.4 2,-0.3 2,-0.0 -1,-0.2 0.733 85.9 104.4 -72.1 -30.4 -13.1 -11.4 -8.6 69 102 A I < + 0 0 51 -3,-0.5 2,-0.2 -4,-0.5 4,-0.0 -0.482 41.3 168.9 -70.7 125.4 -10.8 -8.6 -7.6 70 103 A V - 0 0 35 -2,-0.3 30,-0.3 1,-0.1 29,-0.1 -0.690 42.6 -69.8-124.0 170.0 -7.2 -9.2 -6.5 71 104 A A S S+ 0 0 45 -2,-0.2 28,-0.2 1,-0.2 -1,-0.1 -0.214 108.0 24.8 -61.0 148.4 -4.2 -6.9 -5.8 72 105 A Y S S+ 0 0 166 1,-0.2 27,-2.3 27,-0.1 -1,-0.2 0.985 71.6 140.0 54.3 71.4 -2.4 -5.0 -8.5 73 106 A S > + 0 0 1 25,-0.2 4,-1.7 26,-0.2 -1,-0.2 -0.749 18.5 171.0-139.5 75.3 -5.2 -4.9 -11.1 74 107 A P T 4 S+ 0 0 64 0, 0.0 4,-0.1 0, 0.0 -1,-0.0 0.652 81.4 33.2 -61.7 -29.8 -4.8 -1.4 -12.4 75 108 A I T >4 S+ 0 0 44 2,-0.1 3,-1.1 17,-0.1 -2,-0.1 0.855 122.6 40.8 -89.6 -58.5 -7.3 -2.0 -15.2 76 109 A L G >4 S+ 0 0 0 1,-0.3 3,-2.3 2,-0.2 -7,-0.1 0.605 93.0 83.3 -69.0 -19.3 -9.9 -4.5 -13.6 77 110 A E G >< S+ 0 0 93 -4,-1.7 3,-0.6 1,-0.3 -1,-0.3 0.844 92.5 50.6 -59.8 -32.9 -10.0 -2.7 -10.3 78 111 A K G < S+ 0 0 138 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.322 93.5 77.4 -81.8 -6.4 -12.5 -0.3 -11.8 79 112 A Y G X + 0 0 66 -3,-2.3 3,-2.5 3,-0.1 -15,-0.4 0.189 53.7 140.5 -93.6 12.7 -14.8 -3.1 -13.2 80 113 A V T < S+ 0 0 68 -3,-0.6 -15,-0.2 1,-0.3 3,-0.1 -0.472 83.0 8.9 -60.2 125.0 -16.5 -4.1 -10.0 81 114 A G T 3 S+ 0 0 47 -17,-1.9 -1,-0.3 1,-0.3 2,-0.3 0.503 117.3 94.4 77.9 16.3 -20.1 -4.7 -11.1 82 115 A K E < -G 64 0C 114 -3,-2.5 -18,-3.1 -18,-0.7 2,-0.3 -0.753 69.2-112.6-134.1 173.5 -19.4 -4.5 -14.8 83 116 A D E -G 63 0C 70 -2,-0.3 2,-0.3 -20,-0.2 -20,-0.2 -0.799 23.9-175.3-104.9 150.0 -18.6 -6.5 -17.9 84 117 A I E -G 62 0C 3 -22,-1.8 -22,-2.5 -2,-0.3 2,-0.0 -0.948 27.9-111.7-142.0 146.3 -15.3 -6.4 -19.8 85 118 A T E > -G 61 0C 33 -2,-0.3 4,-1.6 -24,-0.2 -24,-0.2 -0.255 23.0-114.4 -73.3 169.0 -14.6 -8.3 -23.1 86 119 A L H >> S+ 0 0 0 -26,-2.0 4,-2.1 -28,-0.5 3,-0.7 0.981 119.2 58.2 -59.4 -44.5 -12.3 -11.2 -23.6 87 120 A K H 3> S+ 0 0 61 -29,-3.0 4,-2.5 1,-0.3 -1,-0.2 0.917 108.3 42.3 -51.2 -54.9 -10.3 -8.8 -25.8 88 121 A A H 3> S+ 0 0 22 -30,-0.3 4,-2.0 1,-0.2 -1,-0.3 0.772 108.0 60.4 -70.6 -20.4 -9.8 -6.2 -23.0 89 122 A L H - 0 0 0 -6,-2.0 4,-2.3 1,-0.1 -25,-0.2 -0.392 14.5-157.0 -78.3 113.1 -3.4 -7.1 -14.5 99 132 A N H > S+ 0 0 11 -27,-2.3 4,-2.1 -2,-0.4 34,-0.2 0.869 91.5 47.0 -65.1 -35.6 -3.8 -9.8 -11.8 100 133 A T H > S+ 0 0 2 -30,-0.3 4,-3.5 1,-0.2 5,-0.3 0.975 111.3 54.0 -71.2 -46.0 -7.7 -9.9 -12.0 101 134 A A H > S+ 0 0 0 1,-0.3 4,-3.3 2,-0.2 -1,-0.2 0.881 109.2 47.2 -46.1 -55.8 -7.5 -10.1 -15.7 102 135 A N H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -1,-0.3 0.932 112.5 49.6 -54.2 -54.3 -5.1 -13.1 -15.5 103 136 A N H X S+ 0 0 19 -4,-2.1 4,-2.4 2,-0.2 3,-0.3 0.956 112.5 46.6 -46.6 -55.1 -7.3 -14.8 -13.0 104 137 A K H X S+ 0 0 40 -4,-3.5 4,-3.4 1,-0.3 -2,-0.2 0.887 110.3 55.8 -61.8 -36.9 -10.5 -14.3 -15.1 105 138 A I H X S+ 0 0 0 -4,-3.3 4,-1.6 -5,-0.3 -1,-0.3 0.851 108.3 45.0 -60.7 -47.0 -8.5 -15.6 -18.1 106 139 A I H X>S+ 0 0 2 -4,-2.1 5,-3.5 -3,-0.3 4,-0.8 0.886 113.4 53.3 -60.4 -41.1 -7.6 -18.9 -16.4 107 140 A K H ><5S+ 0 0 112 -4,-2.4 3,-1.7 3,-0.2 -2,-0.2 0.962 107.2 49.4 -59.8 -52.4 -11.2 -19.1 -15.3 108 141 A E H 3<5S+ 0 0 49 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.782 108.0 55.2 -57.2 -31.4 -12.4 -18.6 -18.9 109 142 A I H 3<5S- 0 0 13 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.680 130.6 -96.0 -71.6 -21.8 -10.0 -21.3 -20.0 110 143 A G T <<5 - 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