==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 06-MAR-07 2UUO . 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, . 430 4 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17903.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 303 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 65 15.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 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 . 34 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 25.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.2 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 2 2 0 0 4 0 2 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 5 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 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 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 75 0, 0.0 2,-0.5 0, 0.0 99,-0.0 0.000 360.0 360.0 360.0 156.5 -2.9 3.8 -1.3 2 2 A D + 0 0 120 1,-0.1 25,-0.0 2,-0.1 0, 0.0 -0.951 360.0 173.7-115.1 120.1 -0.3 1.1 -1.0 3 3 A Y > + 0 0 12 -2,-0.5 3,-1.9 24,-0.1 -1,-0.1 0.436 28.8 138.3-106.1 0.4 -0.1 -0.9 2.3 4 4 A Q T 3 S+ 0 0 140 1,-0.3 3,-0.1 25,-0.1 25,-0.1 -0.079 74.5 7.2 -51.4 139.8 2.5 -3.5 1.4 5 5 A G T 3 S+ 0 0 82 23,-0.3 -1,-0.3 1,-0.2 2,-0.2 0.399 98.4 134.0 69.9 -3.8 5.1 -4.4 3.9 6 6 A K < - 0 0 93 -3,-1.9 2,-0.9 1,-0.1 -1,-0.2 -0.533 61.2-126.0 -84.0 143.9 3.4 -2.2 6.4 7 7 A N - 0 0 52 -2,-0.2 59,-2.7 57,-0.1 60,-1.6 -0.775 36.6-167.9 -87.0 106.8 2.8 -3.3 10.0 8 8 A V E -a 67 0A 0 -2,-0.9 24,-2.2 22,-0.3 2,-0.4 -0.863 13.9-169.1-108.6 133.0 -0.9 -2.8 10.4 9 9 A V E -ab 68 32A 0 58,-2.7 60,-3.5 -2,-0.5 2,-0.5 -0.966 6.2-159.6-118.9 127.8 -2.9 -2.8 13.6 10 10 A I E -ab 69 33A 2 22,-3.2 24,-2.5 -2,-0.4 2,-0.7 -0.919 6.2-153.3-109.1 129.3 -6.7 -2.9 13.7 11 11 A I E +ab 70 34A 6 58,-3.2 60,-1.7 -2,-0.5 24,-0.2 -0.912 63.9 19.4-106.4 112.4 -8.4 -1.8 16.8 12 12 A G - 0 0 7 22,-3.4 23,-0.1 -2,-0.7 -1,-0.1 0.382 62.1-147.3 105.0 126.1 -11.8 -3.3 17.3 13 13 A L > + 0 0 9 4,-0.1 4,-1.6 3,-0.1 3,-0.3 0.283 48.0 100.8 -97.4-131.2 -13.5 -6.4 15.8 14 14 A G H > S- 0 0 13 27,-2.5 4,-2.5 1,-0.2 5,-0.2 -0.359 101.7 -42.7 72.6-167.4 -17.1 -7.0 15.0 15 15 A L H > S+ 0 0 96 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.871 144.1 49.0 -63.8 -38.3 -18.3 -6.7 11.4 16 16 A T H > S+ 0 0 38 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.968 111.7 47.2 -65.0 -54.8 -16.2 -3.5 10.8 17 17 A G H X S+ 0 0 2 -4,-1.6 4,-2.4 1,-0.2 -2,-0.2 0.905 114.9 47.6 -53.8 -43.6 -13.0 -4.9 12.3 18 18 A L H X S+ 0 0 22 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.933 108.4 53.9 -65.6 -42.8 -13.5 -8.1 10.1 19 19 A S H X S+ 0 0 5 -4,-2.9 4,-1.6 1,-0.2 -1,-0.2 0.886 111.0 47.7 -59.6 -32.8 -14.3 -5.9 7.1 20 20 A C H X S+ 0 0 2 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.907 110.3 50.9 -71.9 -43.3 -10.9 -4.2 7.7 21 21 A V H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.933 110.9 47.7 -57.1 -51.3 -9.1 -7.5 8.2 22 22 A D H X S+ 0 0 88 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.884 106.7 60.6 -58.9 -38.3 -10.4 -8.9 4.9 23 23 A F H X S+ 0 0 11 -4,-1.6 4,-0.5 -5,-0.3 -2,-0.2 0.952 112.6 35.6 -53.4 -52.0 -9.4 -5.6 3.3 24 24 A F H ><>S+ 0 0 0 -4,-2.0 5,-2.4 2,-0.2 3,-0.9 0.900 113.5 55.3 -72.4 -42.9 -5.7 -6.1 4.2 25 25 A L H ><5S+ 0 0 53 -4,-2.9 3,-2.8 1,-0.3 -2,-0.2 0.973 106.8 51.7 -54.7 -53.2 -5.5 -9.9 3.8 26 26 A A H 3<5S+ 0 0 89 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.688 109.0 53.0 -53.5 -22.8 -6.8 -9.6 0.2 27 27 A R T <<5S- 0 0 97 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.152 125.4-103.4-100.8 14.9 -4.1 -7.0 -0.4 28 28 A G T < 5S+ 0 0 64 -3,-2.8 2,-0.4 1,-0.2 -23,-0.3 0.830 83.9 120.1 67.4 35.6 -1.4 -9.3 0.8 29 29 A V < - 0 0 7 -5,-2.4 -2,-0.2 -8,-0.2 -1,-0.2 -0.998 50.9-150.6-130.1 128.8 -1.0 -7.7 4.3 30 30 A T - 0 0 92 -2,-0.4 -22,-0.3 -24,-0.1 2,-0.1 -0.864 21.3-166.5-102.0 107.4 -1.5 -9.6 7.5 31 31 A P - 0 0 1 0, 0.0 20,-0.4 0, 0.0 2,-0.4 -0.330 16.4-127.0 -84.3 170.4 -2.7 -7.2 10.2 32 32 A R E -b 9 0A 45 -24,-2.2 -22,-3.2 18,-0.1 2,-0.4 -0.935 23.5-150.8-114.4 142.3 -2.9 -7.7 14.0 33 33 A V E -bc 10 52A 2 18,-2.4 20,-1.8 -2,-0.4 2,-0.3 -0.917 14.0-178.8-118.8 141.7 -6.1 -7.0 15.7 34 34 A M E -bc 11 53A 0 -24,-2.5 -22,-3.4 -2,-0.4 2,-0.3 -0.984 1.8-177.2-134.0 148.0 -6.8 -5.8 19.3 35 35 A D E - c 0 54A 4 18,-1.8 21,-1.2 21,-0.4 20,-0.9 -0.991 29.0-137.7-145.7 135.1 -10.0 -5.2 21.1 36 36 A T S S+ 0 0 75 -2,-0.3 2,-0.3 19,-0.2 21,-0.1 0.662 85.3 86.6 -69.3 -15.2 -10.5 -3.9 24.6 37 37 A R S S- 0 0 85 1,-0.1 18,-1.7 19,-0.1 19,-0.3 -0.647 82.2-131.9 -85.8 142.7 -13.3 -6.4 25.1 38 38 A M S S+ 0 0 135 1,-0.3 -1,-0.1 -2,-0.3 16,-0.1 0.931 102.3 17.4 -60.4 -45.0 -12.3 -10.0 26.2 39 39 A T S S- 0 0 112 15,-0.1 -1,-0.3 16,-0.1 3,-0.1 -0.771 82.0-169.7-131.1 89.2 -14.4 -11.5 23.6 40 40 A P > - 0 0 4 0, 0.0 3,-1.6 0, 0.0 2,-0.1 -0.407 38.7 -88.0 -73.1 154.3 -15.3 -9.1 20.8 41 41 A P T 3 S+ 0 0 75 0, 0.0 -27,-2.5 0, 0.0 0, 0.0 -0.380 114.9 28.5 -63.7 138.1 -18.0 -10.1 18.3 42 42 A G T >> S+ 0 0 18 -29,-0.2 3,-2.3 -3,-0.1 4,-0.7 0.282 77.8 128.2 96.5 -9.9 -16.5 -11.9 15.3 43 43 A L G X4 S+ 0 0 36 -3,-1.6 3,-1.0 1,-0.3 -4,-0.0 0.857 77.1 46.8 -47.2 -42.0 -13.6 -13.3 17.3 44 44 A D G 34 S+ 0 0 149 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.621 108.0 56.2 -76.9 -14.7 -14.5 -16.8 16.1 45 45 A K G <4 S+ 0 0 150 -3,-2.3 -1,-0.2 2,-0.1 -2,-0.2 0.428 85.4 105.9 -95.4 0.5 -14.8 -15.5 12.5 46 46 A L S << S- 0 0 5 -3,-1.0 6,-0.0 -4,-0.7 -28,-0.0 -0.685 80.8-107.5 -85.1 128.1 -11.2 -14.1 12.6 47 47 A P > - 0 0 38 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 -0.250 19.0-131.3 -58.8 137.4 -8.6 -16.1 10.7 48 48 A E T 3 S+ 0 0 172 1,-0.3 4,-0.1 3,-0.0 -2,-0.0 0.789 105.5 65.6 -61.8 -30.1 -6.1 -18.0 12.8 49 49 A A T 3 S+ 0 0 86 2,-0.1 2,-0.6 1,-0.0 -1,-0.3 0.580 87.4 87.2 -70.0 -7.8 -3.2 -16.6 10.9 50 50 A V S < S- 0 0 0 -3,-2.0 2,-0.2 -18,-0.0 -18,-0.1 -0.841 79.9-135.6 -95.8 119.0 -4.2 -13.2 12.3 51 51 A E - 0 0 111 -2,-0.6 -18,-2.4 -20,-0.4 2,-0.3 -0.491 26.2-169.5 -72.5 142.5 -2.7 -12.4 15.7 52 52 A R E -c 33 0A 83 -20,-0.2 2,-0.4 -2,-0.2 -18,-0.2 -0.967 19.1-165.3-137.2 151.0 -5.2 -10.9 18.2 53 53 A H E +c 34 0A 52 -20,-1.8 -18,-1.8 -2,-0.3 3,-0.2 -0.942 21.5 178.2-137.6 108.8 -4.9 -9.3 21.6 54 54 A T E +c 35 0A 44 -2,-0.4 -16,-0.3 -20,-0.2 -18,-0.2 -0.668 51.0 46.5-113.7 168.4 -8.2 -9.0 23.5 55 55 A G S S+ 0 0 28 -18,-1.7 2,-0.3 -20,-0.9 -19,-0.2 0.389 118.6 4.8 86.8 -3.3 -9.3 -7.7 26.9 56 56 A S S S- 0 0 54 -21,-1.2 -21,-0.4 -19,-0.3 2,-0.2 -0.954 89.9 -74.9 173.2 174.2 -7.3 -4.5 26.5 57 57 A L - 0 0 21 -2,-0.3 2,-0.7 -23,-0.1 -3,-0.1 -0.627 36.3-135.7 -89.3 152.7 -5.0 -2.5 24.1 58 58 A N > - 0 0 22 -2,-0.2 4,-2.4 1,-0.1 3,-0.5 -0.891 14.5-171.4-111.9 102.9 -1.4 -3.6 23.4 59 59 A D H > S+ 0 0 83 -2,-0.7 4,-2.5 1,-0.2 5,-0.2 0.772 86.3 59.3 -66.1 -24.7 0.9 -0.6 23.5 60 60 A E H 4 S+ 0 0 162 2,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.864 111.2 42.0 -69.7 -36.9 3.8 -2.8 22.2 61 61 A W H > S+ 0 0 29 -3,-0.5 4,-0.7 2,-0.2 3,-0.3 0.871 115.8 50.1 -71.9 -40.1 1.7 -3.5 19.1 62 62 A L H >< S+ 0 0 0 -4,-2.4 3,-0.8 1,-0.2 -2,-0.2 0.923 111.3 45.7 -66.6 -46.3 0.5 0.1 18.8 63 63 A M T 3< S+ 0 0 90 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.596 111.9 53.3 -76.8 -11.3 3.9 1.8 19.1 64 64 A A T 34 S+ 0 0 54 -4,-0.4 -1,-0.2 -3,-0.3 -2,-0.2 0.564 89.9 104.9 -96.2 -12.3 5.4 -0.6 16.6 65 65 A A << - 0 0 7 -3,-0.8 -57,-0.2 -4,-0.7 3,-0.2 -0.312 55.0-159.6 -75.7 153.3 2.8 -0.1 13.9 66 66 A D S S+ 0 0 77 -59,-2.7 24,-0.8 1,-0.3 2,-0.3 0.649 89.8 22.9 -95.2 -24.0 3.1 1.9 10.6 67 67 A L E -ad 8 90A 1 -60,-1.6 -58,-2.7 22,-0.1 2,-0.6 -0.961 64.6-163.5-149.5 125.0 -0.7 2.2 10.5 68 68 A I E -ad 9 91A 0 22,-2.6 24,-2.8 -2,-0.3 2,-0.7 -0.940 7.4-160.1-109.5 120.4 -3.3 2.0 13.1 69 69 A V E -ad 10 92A 3 -60,-3.5 -58,-3.2 -2,-0.6 2,-0.4 -0.898 17.4-161.2-101.8 108.1 -6.9 1.4 11.9 70 70 A A E -a 11 0A 1 22,-3.2 24,-0.3 -2,-0.7 -58,-0.1 -0.786 15.0-127.1 -98.3 132.5 -9.2 2.5 14.8 71 71 A S > - 0 0 15 -60,-1.7 3,-1.7 -2,-0.4 -59,-0.1 -0.325 26.4-118.0 -66.2 151.4 -12.8 1.5 15.2 72 72 A P T 3 S+ 0 0 11 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.848 111.2 73.1 -61.3 -23.3 -15.2 4.5 15.6 73 73 A G T 3 S+ 0 0 25 2,-0.1 2,-0.4 89,-0.0 -61,-0.1 0.512 87.5 67.6 -70.9 -6.5 -15.9 2.8 19.0 74 74 A I S < S- 0 0 19 -3,-1.7 2,-0.3 -63,-0.1 -63,-0.0 -0.962 86.0-122.8-117.6 135.6 -12.5 3.8 20.5 75 75 A A > - 0 0 24 -2,-0.4 3,-2.3 1,-0.1 6,-0.3 -0.518 3.9-140.8 -80.1 134.8 -11.7 7.5 21.2 76 76 A L T 3 S+ 0 0 56 1,-0.3 9,-0.2 -2,-0.3 -1,-0.1 0.790 104.4 69.0 -59.5 -25.2 -8.7 9.1 19.6 77 77 A A T 3 S+ 0 0 79 109,-0.2 -1,-0.3 4,-0.1 -2,-0.0 0.547 70.6 118.8 -69.1 -7.4 -8.4 10.7 23.0 78 78 A H S X> S- 0 0 65 -3,-2.3 4,-3.9 1,-0.1 3,-0.8 -0.444 75.2-125.6 -62.4 128.5 -7.5 7.4 24.5 79 79 A P H 3> S+ 0 0 98 0, 0.0 4,-3.4 0, 0.0 5,-0.2 0.836 109.2 53.6 -44.2 -42.6 -4.0 7.7 26.0 80 80 A S H 3> S+ 0 0 14 2,-0.2 4,-1.3 1,-0.2 5,-0.1 0.909 116.3 37.2 -62.1 -42.7 -2.7 4.7 24.0 81 81 A L H <> S+ 0 0 0 -3,-0.8 4,-2.4 -6,-0.3 -1,-0.2 0.883 115.9 55.9 -75.5 -37.6 -3.9 6.2 20.7 82 82 A S H X S+ 0 0 46 -4,-3.9 4,-2.4 1,-0.2 -2,-0.2 0.923 106.7 48.7 -57.0 -46.1 -2.9 9.6 21.9 83 83 A A H X S+ 0 0 45 -4,-3.4 4,-1.6 -5,-0.2 -1,-0.2 0.883 112.0 49.9 -62.1 -37.7 0.7 8.4 22.6 84 84 A A H <>S+ 0 0 0 -4,-1.3 5,-2.5 -5,-0.2 4,-0.4 0.866 107.4 52.5 -72.0 -36.1 0.8 6.9 19.1 85 85 A A H ><5S+ 0 0 56 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.938 109.4 51.0 -64.5 -45.0 -0.4 10.1 17.4 86 86 A D H 3<5S+ 0 0 131 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.869 104.0 57.6 -55.9 -37.4 2.3 12.0 19.2 87 87 A A T 3<5S- 0 0 60 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.596 120.3-112.4 -73.7 -6.4 4.8 9.4 17.9 88 88 A G T < 5 + 0 0 67 -3,-1.6 2,-0.4 -4,-0.4 -3,-0.2 0.635 63.5 154.1 86.0 14.6 3.7 10.4 14.4 89 89 A I < - 0 0 23 -5,-2.5 -1,-0.3 1,-0.1 2,-0.2 -0.657 49.2-114.9 -80.4 128.0 2.1 7.0 13.7 90 90 A E E -d 67 0A 91 -24,-0.8 -22,-2.6 -2,-0.4 2,-0.4 -0.432 32.9-165.9 -65.3 127.3 -0.7 7.3 11.1 91 91 A I E +d 68 0A 32 -2,-0.2 2,-0.2 -24,-0.2 -22,-0.2 -0.977 15.9 157.1-120.2 128.3 -4.2 6.5 12.5 92 92 A V E -d 69 0A 3 -24,-2.8 -22,-3.2 -2,-0.4 2,-0.2 -0.843 28.6-128.6-138.2 176.4 -7.3 6.0 10.3 93 93 A G > - 0 0 0 72,-0.8 4,-1.9 -2,-0.2 3,-0.2 -0.635 39.7 -95.9-116.1 179.9 -10.7 4.3 10.2 94 94 A D H > S+ 0 0 3 -24,-0.3 4,-2.9 1,-0.2 5,-0.1 0.875 124.0 58.2 -62.3 -34.9 -12.5 1.9 7.8 95 95 A I H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.864 104.7 50.7 -65.8 -35.4 -14.1 5.0 6.1 96 96 A E H > S+ 0 0 0 2,-0.2 4,-2.0 -3,-0.2 -1,-0.2 0.940 109.8 49.0 -66.7 -47.4 -10.7 6.4 5.4 97 97 A L H X S+ 0 0 0 -4,-1.9 4,-0.5 1,-0.2 -2,-0.2 0.952 112.5 49.7 -56.3 -48.0 -9.6 3.2 3.9 98 98 A F H >X S+ 0 0 0 -4,-2.9 4,-2.8 1,-0.2 3,-1.6 0.920 107.8 52.5 -56.6 -49.3 -12.8 3.1 1.8 99 99 A C H 3< S+ 0 0 17 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.859 103.6 57.7 -57.2 -36.9 -12.3 6.7 0.5 100 100 A R H 3< S+ 0 0 58 -4,-2.0 -1,-0.3 -3,-0.2 -2,-0.2 0.650 118.7 31.3 -69.2 -12.4 -8.8 6.0 -0.7 101 101 A E H << S+ 0 0 44 -3,-1.6 -2,-0.2 -4,-0.5 -1,-0.2 0.758 84.1 117.9-113.6 -35.3 -10.1 3.2 -2.9 102 102 A A < - 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