==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 01-FEB-07 2JFF . COMPND 2 MOLECULE: UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.KOTNIK,J.HUMLJAN,C.CONTRERAS-MARTEL,M.OBLAK,K.KRISTAN, . 434 4 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18180.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 304 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 15.2 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 . 32 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 23.7 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 1 0 4 0 2 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 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 81 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 155.8 -2.7 3.9 -1.4 2 2 A D + 0 0 105 1,-0.1 25,-0.0 2,-0.1 0, 0.0 -0.971 360.0 175.2-122.3 120.0 -0.1 1.0 -1.0 3 3 A Y > + 0 0 14 -2,-0.5 3,-2.0 24,-0.1 -1,-0.1 0.371 32.1 134.8-104.4 3.2 0.0 -1.0 2.2 4 4 A Q T 3 S+ 0 0 133 1,-0.3 25,-0.1 25,-0.1 3,-0.1 -0.269 77.5 8.5 -61.5 135.4 2.6 -3.6 1.2 5 5 A G T 3 S+ 0 0 80 23,-0.3 -1,-0.3 1,-0.2 2,-0.2 0.337 96.7 131.4 79.6 -6.3 5.3 -4.2 3.8 6 6 A K < - 0 0 102 -3,-2.0 2,-0.8 1,-0.1 -1,-0.2 -0.518 61.5-125.4 -82.2 146.5 3.5 -2.0 6.5 7 7 A N - 0 0 53 -2,-0.2 59,-3.0 57,-0.1 60,-1.8 -0.848 37.9-166.4 -86.4 111.3 2.9 -3.2 10.1 8 8 A V E -a 67 0A 1 -2,-0.8 24,-2.4 22,-0.4 2,-0.5 -0.894 14.4-171.4-111.2 128.7 -0.8 -2.8 10.4 9 9 A V E -ab 68 32A 0 58,-2.5 60,-3.3 -2,-0.5 2,-0.5 -0.982 5.6-162.0-118.6 128.8 -2.8 -2.8 13.6 10 10 A I E -ab 69 33A 2 22,-3.1 24,-2.6 -2,-0.5 2,-0.6 -0.921 6.3-154.6-107.8 127.0 -6.7 -2.8 13.6 11 11 A I E +ab 70 34A 5 58,-2.9 60,-2.4 -2,-0.5 24,-0.2 -0.926 64.6 27.0-104.2 119.3 -8.4 -1.8 16.9 12 12 A G - 0 0 4 22,-3.4 23,-0.1 -2,-0.6 -1,-0.1 0.443 62.0-150.9 103.5 121.5 -12.0 -3.3 17.2 13 13 A L > + 0 0 8 4,-0.1 4,-2.1 3,-0.1 3,-0.3 0.443 46.6 108.6 -91.3-123.1 -13.4 -6.4 15.7 14 14 A G H > S- 0 0 12 27,-2.3 4,-2.8 2,-0.2 5,-0.2 -0.187 98.6 -52.9 68.5-177.7 -17.1 -6.8 14.8 15 15 A L H > S+ 0 0 94 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.848 144.2 50.3 -62.1 -34.1 -18.2 -6.8 11.1 16 16 A T H > S+ 0 0 42 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.946 111.8 45.5 -69.8 -50.1 -16.3 -3.5 10.6 17 17 A G H X S+ 0 0 4 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.893 114.8 50.7 -59.5 -40.3 -13.1 -4.8 12.2 18 18 A L H X S+ 0 0 7 -4,-2.8 4,-3.0 2,-0.2 -2,-0.2 0.883 106.6 52.9 -64.1 -39.2 -13.5 -8.0 10.1 19 19 A S H X S+ 0 0 5 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.858 110.2 49.1 -66.9 -33.5 -14.0 -6.0 6.9 20 20 A C H X S+ 0 0 3 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.927 111.1 49.3 -67.8 -47.6 -10.8 -4.2 7.7 21 21 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.954 113.7 45.7 -51.1 -53.2 -9.0 -7.6 8.3 22 22 A D H X S+ 0 0 62 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.896 109.3 57.3 -60.1 -40.6 -10.4 -8.9 5.0 23 23 A F H < S+ 0 0 11 -4,-2.2 4,-0.4 -5,-0.2 -1,-0.2 0.888 112.4 40.0 -54.4 -46.6 -9.4 -5.6 3.2 24 24 A F H ><>S+ 0 0 0 -4,-2.1 5,-2.3 2,-0.2 3,-1.0 0.924 113.2 52.4 -73.5 -46.6 -5.8 -6.1 4.3 25 25 A L H ><5S+ 0 0 60 -4,-2.6 3,-2.7 1,-0.3 -2,-0.2 0.952 107.2 53.3 -52.8 -49.5 -5.5 -9.8 3.7 26 26 A A T 3<5S+ 0 0 87 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.665 108.5 53.0 -61.1 -18.3 -6.9 -9.5 0.1 27 27 A R T < 5S- 0 0 94 -3,-1.0 -1,-0.3 -4,-0.4 -2,-0.2 0.177 124.7-102.6-102.4 14.3 -4.1 -6.9 -0.4 28 28 A G T < 5S+ 0 0 68 -3,-2.7 2,-0.5 1,-0.2 -23,-0.3 0.779 84.9 121.2 73.0 27.3 -1.3 -9.2 0.8 29 29 A V < - 0 0 7 -5,-2.3 -2,-0.2 -8,-0.1 -1,-0.2 -0.984 51.6-152.4-125.6 119.2 -1.0 -7.6 4.2 30 30 A T - 0 0 94 -2,-0.5 -22,-0.4 -3,-0.1 2,-0.1 -0.821 22.4-166.0 -90.0 110.6 -1.5 -9.6 7.4 31 31 A P - 0 0 1 0, 0.0 20,-0.4 0, 0.0 2,-0.4 -0.340 15.6-125.9 -84.3 175.1 -2.7 -7.1 10.1 32 32 A R E -b 9 0A 51 -24,-2.4 -22,-3.1 18,-0.1 2,-0.4 -0.935 23.0-145.7-117.2 148.5 -2.9 -7.7 13.8 33 33 A V E +bc 10 52A 2 18,-2.5 20,-2.0 -2,-0.4 2,-0.3 -0.929 17.5 177.0-118.6 136.4 -6.1 -7.1 15.7 34 34 A M E +bc 11 53A 0 -24,-2.6 -22,-3.4 -2,-0.4 2,-0.3 -0.950 1.3 179.6-131.0 155.0 -6.8 -5.8 19.2 35 35 A D E - c 0 54A 3 18,-1.9 20,-1.1 21,-0.5 21,-1.0 -0.967 31.0-139.1-152.8 138.1 -10.0 -5.1 21.1 36 36 A T S S+ 0 0 72 -2,-0.3 2,-0.3 19,-0.2 21,-0.1 0.670 86.2 84.9 -70.8 -17.5 -10.6 -3.7 24.6 37 37 A R S S- 0 0 80 1,-0.1 18,-1.2 19,-0.1 19,-0.2 -0.655 78.8-137.3 -85.7 142.2 -13.5 -6.3 25.0 38 38 A M S S+ 0 0 132 1,-0.3 -1,-0.1 -2,-0.3 16,-0.1 0.918 99.2 21.2 -71.5 -40.4 -12.5 -9.8 26.1 39 39 A T S S- 0 0 115 15,-0.1 -1,-0.3 16,-0.0 3,-0.1 -0.685 86.1-170.9-122.6 76.4 -14.8 -11.6 23.7 40 40 A P > - 0 0 3 0, 0.0 3,-1.8 0, 0.0 -26,-0.0 -0.333 36.6 -88.4 -67.4 148.8 -15.5 -9.1 20.9 41 41 A P T 3 S+ 0 0 75 0, 0.0 -27,-2.3 0, 0.0 -4,-0.0 -0.213 113.6 23.6 -51.5 142.1 -18.2 -9.9 18.3 42 42 A G T >> S+ 0 0 29 -29,-0.2 3,-1.2 -3,-0.1 4,-1.1 0.427 78.8 126.6 80.5 -0.2 -16.8 -11.9 15.3 43 43 A L G X4 S+ 0 0 33 -3,-1.8 3,-0.6 1,-0.3 -1,-0.1 0.889 75.7 52.2 -53.5 -41.2 -13.8 -13.2 17.2 44 44 A D G 34 S+ 0 0 169 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.698 107.7 52.5 -68.5 -20.8 -14.8 -16.7 16.1 45 45 A K G <4 S+ 0 0 108 -3,-1.2 -1,-0.2 2,-0.1 -2,-0.2 0.625 83.6 107.6 -88.5 -16.7 -14.9 -15.4 12.5 46 46 A L S << S- 0 0 9 -4,-1.1 6,-0.0 -3,-0.6 -28,-0.0 -0.469 81.9-110.0 -65.1 123.7 -11.4 -14.0 12.7 47 47 A P > - 0 0 47 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 -0.271 20.5-125.6 -55.7 138.3 -9.0 -16.2 10.6 48 48 A E T 3 S+ 0 0 189 1,-0.3 -2,-0.1 -3,-0.1 -3,-0.0 0.774 107.2 64.1 -55.7 -31.3 -6.5 -18.2 12.9 49 49 A A T 3 S+ 0 0 88 2,-0.1 2,-0.6 1,-0.0 -1,-0.3 0.657 85.8 88.6 -70.3 -14.2 -3.5 -16.8 11.0 50 50 A V S < S- 0 0 2 -3,-1.8 2,-0.2 -18,-0.0 -18,-0.1 -0.771 79.5-133.6 -89.5 117.9 -4.4 -13.3 12.2 51 51 A E - 0 0 107 -2,-0.6 -18,-2.5 -20,-0.4 2,-0.3 -0.484 28.3-172.0 -68.2 139.7 -2.8 -12.5 15.6 52 52 A R E -c 33 0A 86 -20,-0.2 2,-0.4 -2,-0.2 -18,-0.2 -0.968 21.1-164.4-137.8 151.3 -5.2 -10.9 18.1 53 53 A H E -c 34 0A 48 -20,-2.0 -18,-1.9 -2,-0.3 2,-0.3 -0.976 21.1-176.9-135.1 116.6 -5.0 -9.3 21.6 54 54 A T E +c 35 0A 41 -2,-0.4 -16,-0.2 -20,-0.2 -18,-0.2 -0.782 52.2 38.0-120.8 159.7 -8.3 -8.9 23.5 55 55 A G S S+ 0 0 27 -18,-1.2 2,-0.3 -20,-1.1 -19,-0.2 0.343 117.3 15.5 89.8 -5.9 -9.4 -7.4 26.8 56 56 A S S S- 0 0 55 -21,-1.0 -21,-0.5 -19,-0.2 2,-0.2 -0.940 90.1 -84.3-174.8 168.8 -7.1 -4.4 26.7 57 57 A L - 0 0 23 -2,-0.3 2,-0.6 -23,-0.1 -3,-0.1 -0.555 34.0-135.5 -82.2 161.5 -4.9 -2.4 24.2 58 58 A N > - 0 0 23 -2,-0.2 4,-2.3 1,-0.1 3,-0.1 -0.932 14.6-170.7-119.4 101.7 -1.4 -3.6 23.5 59 59 A D H > S+ 0 0 85 -2,-0.6 4,-2.4 1,-0.2 5,-0.2 0.745 85.5 60.8 -64.0 -27.5 1.0 -0.7 23.5 60 60 A E H > S+ 0 0 159 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.925 110.4 41.6 -62.4 -44.2 3.9 -2.9 22.2 61 61 A W H > S+ 0 0 30 2,-0.2 4,-0.6 1,-0.2 3,-0.2 0.916 116.6 48.1 -68.1 -42.7 1.8 -3.6 19.1 62 62 A L H >< S+ 0 0 0 -4,-2.3 3,-0.9 1,-0.2 -2,-0.2 0.919 112.3 47.1 -65.0 -45.6 0.6 0.1 18.8 63 63 A M H 3< S+ 0 0 90 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.664 112.5 51.3 -74.7 -14.8 4.0 1.6 19.2 64 64 A A H 3< S+ 0 0 52 -4,-0.9 -1,-0.3 -3,-0.2 -2,-0.2 0.528 90.9 109.0 -92.7 -9.6 5.5 -0.8 16.6 65 65 A A << - 0 0 6 -3,-0.9 -57,-0.2 -4,-0.6 3,-0.2 -0.316 52.9-162.7 -74.8 149.6 2.8 -0.1 14.0 66 66 A D S S+ 0 0 82 -59,-3.0 24,-0.7 1,-0.3 2,-0.3 0.636 89.1 18.1 -91.4 -25.3 3.2 1.8 10.7 67 67 A L E -ad 8 90A 4 -60,-1.8 -58,-2.5 22,-0.1 2,-0.5 -0.966 66.1-159.8-147.6 132.0 -0.6 2.2 10.5 68 68 A I E -ad 9 91A 0 22,-2.5 24,-2.5 -2,-0.3 2,-0.7 -0.948 6.4-159.0-111.2 129.5 -3.3 2.0 13.1 69 69 A V E -ad 10 92A 2 -60,-3.3 -58,-2.9 -2,-0.5 2,-0.6 -0.917 18.7-159.2-111.5 103.7 -6.9 1.4 11.9 70 70 A A E -a 11 0A 2 22,-3.0 24,-0.3 -2,-0.7 -58,-0.1 -0.779 14.4-126.3 -98.0 121.4 -9.1 2.5 14.7 71 71 A S > - 0 0 17 -60,-2.4 3,-1.8 -2,-0.6 -59,-0.1 -0.219 25.7-120.0 -44.8 143.7 -12.7 1.5 15.2 72 72 A P T 3 S+ 0 0 12 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.759 111.3 72.3 -58.5 -22.2 -15.1 4.5 15.6 73 73 A G T 3 S+ 0 0 22 2,-0.1 2,-0.5 88,-0.0 -2,-0.1 0.493 86.4 71.6 -75.9 -4.4 -15.8 2.9 19.0 74 74 A I S < S- 0 0 20 -3,-1.8 2,-0.2 -63,-0.2 -63,-0.0 -0.947 85.6-120.6-112.7 133.0 -12.5 3.9 20.4 75 75 A A > - 0 0 27 -2,-0.5 3,-2.0 1,-0.1 6,-0.3 -0.487 3.7-143.1 -65.2 133.0 -11.6 7.5 21.3 76 76 A L T 3 S+ 0 0 55 1,-0.3 9,-0.2 -2,-0.2 -1,-0.1 0.774 105.2 65.2 -58.2 -26.6 -8.6 9.1 19.6 77 77 A A T 3 S+ 0 0 79 109,-0.1 -1,-0.3 4,-0.1 -2,-0.1 0.474 71.3 121.5 -75.4 -4.4 -8.2 10.7 23.0 78 78 A H S X> S- 0 0 62 -3,-2.0 4,-2.6 1,-0.1 3,-1.0 -0.465 75.4-121.8 -59.0 129.6 -7.5 7.3 24.6 79 79 A P H 3> S+ 0 0 104 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.781 111.5 53.7 -43.6 -39.8 -3.9 7.6 26.2 80 80 A S H 3> S+ 0 0 14 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.887 113.9 40.8 -66.4 -38.9 -2.6 4.7 24.0 81 81 A L H <> S+ 0 0 0 -3,-1.0 4,-2.7 -6,-0.3 -1,-0.2 0.836 112.3 54.8 -77.7 -34.2 -3.8 6.4 20.8 82 82 A S H X S+ 0 0 49 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.902 108.8 49.9 -61.6 -44.3 -2.7 9.8 21.9 83 83 A A H X S+ 0 0 42 -4,-2.1 4,-1.4 -5,-0.3 -2,-0.2 0.900 111.3 47.7 -60.6 -46.0 0.8 8.3 22.5 84 84 A A H <>S+ 0 0 0 -4,-1.7 5,-2.2 2,-0.2 3,-0.3 0.933 112.1 49.6 -63.8 -44.5 0.9 6.7 19.1 85 85 A A H ><5S+ 0 0 53 -4,-2.7 3,-2.0 1,-0.2 -2,-0.2 0.916 107.6 54.1 -58.7 -45.0 -0.3 10.0 17.4 86 86 A D H 3<5S+ 0 0 135 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.822 105.2 55.7 -57.5 -34.0 2.5 11.9 19.4 87 87 A A T 3<5S- 0 0 58 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.383 120.4-110.7 -75.9 -3.4 5.0 9.4 17.9 88 88 A G T < 5 + 0 0 68 -3,-2.0 2,-0.5 1,-0.3 -3,-0.2 0.674 64.3 154.0 78.1 18.7 3.8 10.3 14.3 89 89 A I < - 0 0 23 -5,-2.2 -1,-0.3 -6,-0.1 -22,-0.1 -0.708 49.1-115.2 -83.1 126.8 2.2 6.9 13.8 90 90 A E E -d 67 0A 91 -24,-0.7 -22,-2.5 -2,-0.5 2,-0.4 -0.389 30.9-165.1 -66.5 131.5 -0.6 7.3 11.2 91 91 A I E +d 68 0A 36 -24,-0.2 2,-0.2 -2,-0.1 -22,-0.2 -0.986 18.4 153.9-122.2 126.4 -4.2 6.6 12.5 92 92 A V E -d 69 0A 3 -24,-2.5 -22,-3.0 -2,-0.4 2,-0.2 -0.815 27.7-135.8-132.2 175.0 -7.1 6.1 10.1 93 93 A G > - 0 0 0 72,-0.9 4,-1.9 -2,-0.2 5,-0.2 -0.738 39.6 -87.6-124.0-175.4 -10.5 4.3 10.2 94 94 A D H > S+ 0 0 4 -24,-0.3 4,-2.3 -2,-0.2 5,-0.1 0.868 124.5 55.5 -59.1 -37.6 -12.5 2.1 7.8 95 95 A I H > S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.908 106.6 51.2 -65.2 -40.9 -14.1 5.1 6.1 96 96 A E H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.936 110.0 48.5 -58.5 -47.8 -10.7 6.6 5.3 97 97 A L H X S+ 0 0 0 -4,-1.9 4,-0.6 1,-0.2 -2,-0.2 0.903 113.0 49.3 -59.7 -43.1 -9.5 3.3 3.8 98 98 A F H >X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 3,-1.5 0.941 107.8 52.0 -60.5 -51.3 -12.6 3.2 1.7 99 99 A C H 3< S+ 0 0 17 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.822 103.7 59.2 -57.5 -36.2 -12.4 6.8 0.4 100 100 A R H 3< S+ 0 0 64 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.742 118.9 29.4 -64.7 -21.5 -8.8 6.1 -0.7 101 101 A E H << S+ 0 0 47 -3,-1.5 -2,-0.2 -4,-0.6 -1,-0.2 0.679 85.5 117.5-109.2 -28.6 -10.1 3.3 -3.0 102 102 A A < - 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