==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE (NAD(A)-CHOH(D)) 12-OCT-95 1GRO . COMPND 2 MOLECULE: ISOCITRATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.A.GROBLER,J.H.HURLEY . 414 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18959.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 298 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 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 . 1 0.2 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 . 40 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 134 32.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.4 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 1 1 0 3 0 1 0 2 0 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 3 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 . 0 2 3 1 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 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 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 3 A S 0 0 120 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -42.8 95.2 41.0 10.7 2 4 A K + 0 0 92 2,-0.0 2,-0.4 0, 0.0 74,-0.0 0.415 360.0 99.5-111.1 0.2 97.8 42.9 8.7 3 5 A V - 0 0 24 61,-0.0 2,-0.9 64,-0.0 63,-0.1 -0.687 66.6-146.2 -86.5 131.4 98.2 45.6 11.3 4 6 A V - 0 0 127 -2,-0.4 61,-0.2 61,-0.3 3,-0.1 -0.883 15.1-146.0-101.3 98.2 101.2 45.1 13.6 5 7 A V - 0 0 78 -2,-0.9 59,-0.1 1,-0.1 58,-0.1 -0.531 31.6 -98.4 -68.2 123.4 100.1 46.4 16.9 6 8 A P - 0 0 30 0, 0.0 -1,-0.1 0, 0.0 56,-0.1 -0.149 19.9-141.1 -57.4 134.5 103.2 48.0 18.7 7 9 A A S S+ 0 0 116 -3,-0.1 2,-0.2 3,-0.0 -2,-0.0 0.922 93.7 39.8 -61.7 -53.0 105.1 45.9 21.3 8 10 A Q S S+ 0 0 64 2,-0.0 2,-0.1 17,-0.0 0, 0.0 -0.590 94.5 80.4 -84.2 160.6 105.7 48.9 23.7 9 11 A G - 0 0 27 -2,-0.2 2,-0.3 17,-0.1 52,-0.1 -0.015 59.1-133.3 113.0 143.9 102.7 51.1 24.0 10 12 A K B -a 25 0A 147 14,-2.9 16,-1.4 -2,-0.1 2,-0.1 -0.947 24.8-103.2-135.0 143.5 99.4 51.1 25.9 11 13 A K - 0 0 83 -2,-0.3 2,-0.2 14,-0.2 82,-0.1 -0.445 31.1-119.4 -69.6 140.0 95.8 51.8 24.9 12 14 A I - 0 0 1 81,-0.5 2,-0.3 14,-0.4 9,-0.2 -0.478 33.9-147.4 -69.8 143.4 94.0 55.0 25.7 13 15 A T E -B 20 0B 72 7,-2.3 7,-3.3 -2,-0.2 2,-0.7 -0.851 11.3-138.4-117.8 149.5 91.0 54.3 27.9 14 16 A L E -B 19 0B 51 -2,-0.3 2,-1.1 5,-0.2 5,-0.2 -0.921 18.9-172.6-111.3 103.5 87.7 56.1 28.1 15 17 A Q E > -B 18 0B 54 3,-2.5 3,-1.0 -2,-0.7 -2,-0.0 -0.718 69.2 -49.8 -99.5 79.7 86.9 56.3 31.8 16 18 A N T 3 S- 0 0 98 -2,-1.1 2,-1.5 1,-0.3 -1,-0.2 0.977 119.4 -28.8 52.2 83.6 83.3 57.7 31.7 17 19 A G T 3 S+ 0 0 73 311,-0.1 -1,-0.3 1,-0.1 2,-0.3 -0.187 123.0 96.5 78.3 -44.3 83.5 60.7 29.4 18 20 A K E < S-B 15 0B 58 -2,-1.5 -3,-2.5 -3,-1.0 2,-0.4 -0.552 72.9-128.7 -84.5 136.9 87.1 61.3 30.3 19 21 A L E -B 14 0B 50 -2,-0.3 2,-0.8 -5,-0.2 -5,-0.2 -0.706 12.3-155.9 -81.3 131.8 90.1 60.1 28.3 20 22 A N E -B 13 0B 91 -7,-3.3 -7,-2.3 -2,-0.4 345,-0.0 -0.874 16.8-170.4-108.7 100.6 92.8 58.2 30.3 21 23 A V - 0 0 32 -2,-0.8 -9,-0.1 344,-0.2 -10,-0.1 -0.817 9.7-146.5 -97.9 116.2 96.0 58.7 28.3 22 24 A P - 0 0 26 0, 0.0 -10,-0.1 0, 0.0 -1,-0.0 -0.105 29.0-108.7 -61.8 171.7 99.1 56.6 29.2 23 25 A E S S+ 0 0 113 1,-0.3 37,-2.7 36,-0.1 -2,-0.0 0.733 118.7 36.6 -76.7 -25.1 102.6 58.0 28.8 24 26 A N S S+ 0 0 39 35,-0.2 -14,-2.9 37,-0.1 -1,-0.3 -0.650 85.3 175.9-123.3 75.4 103.2 55.7 25.8 25 27 A P B -a 10 0A 0 0, 0.0 37,-3.0 0, 0.0 2,-0.6 -0.451 31.7-123.8 -79.2 147.6 99.8 55.5 24.0 26 28 A I E -c 62 0C 6 -16,-1.4 -14,-0.4 35,-0.2 69,-0.3 -0.875 29.3-169.6 -88.6 121.2 99.3 53.6 20.8 27 29 A I E -c 63 0C 0 35,-2.0 37,-2.4 -2,-0.6 69,-0.2 -0.973 12.5-141.9-113.8 112.7 97.9 56.0 18.1 28 30 A P E -c 64 0C 0 0, 0.0 69,-1.8 0, 0.0 2,-0.4 -0.396 19.8-170.7 -60.5 140.5 96.6 54.6 14.8 29 31 A Y E -cd 65 97C 35 35,-2.3 37,-2.7 67,-0.2 2,-0.6 -1.000 20.8-149.7-138.1 143.2 97.3 56.5 11.7 30 32 A I E -cd 66 98C 3 67,-2.2 69,-1.9 -2,-0.4 37,-0.1 -0.968 15.9-151.7-105.3 115.7 96.0 56.1 8.1 31 33 A E - 0 0 33 -2,-0.6 9,-0.3 35,-0.6 -1,-0.1 0.907 33.3-139.1 -52.9 -47.2 98.9 57.4 5.9 32 34 A G - 0 0 7 36,-0.2 69,-0.2 67,-0.2 2,-0.2 -0.156 12.4 -79.5 99.4 160.2 96.6 58.5 3.0 33 35 A D S > S- 0 0 10 67,-2.8 3,-1.7 3,-0.1 2,-0.2 -0.496 91.2 -1.2 -88.7 161.6 96.7 58.3 -0.7 34 36 A G T > S+ 0 0 24 1,-0.3 3,-1.5 -2,-0.2 306,-0.2 -0.361 140.0 11.0 64.3-123.1 98.6 60.6 -3.1 35 37 A I T >> S+ 0 0 7 304,-2.6 4,-2.6 1,-0.3 3,-1.7 0.478 106.8 90.9 -69.7 -3.2 100.5 63.2 -1.2 36 38 A G H <> S+ 0 0 0 -3,-1.7 4,-2.0 1,-0.3 -1,-0.3 0.876 79.3 64.4 -55.5 -32.4 99.7 61.3 2.1 37 39 A V H <4 S+ 0 0 67 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.678 111.7 34.2 -63.4 -21.0 103.1 59.6 1.3 38 40 A D H <> S+ 0 0 17 -3,-1.7 4,-1.1 -4,-0.1 -2,-0.2 0.828 120.5 42.8-100.6 -51.3 104.8 63.0 1.8 39 41 A V H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -3,-0.2 0.861 105.5 60.1 -74.8 -32.5 102.8 64.8 4.5 40 42 A T H X S+ 0 0 2 -4,-2.0 4,-2.3 -5,-0.3 -1,-0.2 0.910 104.5 49.3 -67.2 -41.7 102.3 61.9 7.0 41 43 A P H > S+ 0 0 61 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.853 111.0 52.0 -56.8 -36.7 106.1 61.3 7.5 42 44 A A H X S+ 0 0 2 -4,-1.1 4,-2.1 2,-0.2 -2,-0.2 0.897 111.0 46.7 -68.9 -36.5 106.6 65.0 8.1 43 45 A M H X S+ 0 0 1 -4,-2.0 4,-2.3 2,-0.2 5,-0.3 0.919 109.6 52.6 -72.9 -41.0 103.8 65.0 10.7 44 46 A L H X S+ 0 0 33 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.898 111.9 48.5 -60.6 -39.5 105.2 61.9 12.6 45 47 A K H X S+ 0 0 70 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.922 113.9 42.9 -67.4 -47.7 108.5 63.5 12.8 46 48 A V H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.806 114.7 50.4 -73.8 -27.0 107.3 67.0 14.2 47 49 A V H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 5,-0.3 0.972 111.8 48.1 -70.5 -49.5 104.9 65.4 16.6 48 50 A D H X S+ 0 0 56 -4,-2.1 4,-1.5 -5,-0.3 -2,-0.2 0.847 113.0 47.9 -54.0 -39.4 107.6 63.1 17.9 49 51 A A H X S+ 0 0 25 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.888 110.5 52.4 -71.1 -38.9 109.9 66.1 18.2 50 52 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.872 112.3 42.7 -70.2 -35.1 107.3 68.2 20.0 51 53 A V H X S+ 0 0 4 -4,-2.5 4,-2.0 2,-0.2 6,-0.4 0.814 112.7 55.1 -82.4 -22.3 106.5 65.6 22.7 52 54 A E H < S+ 0 0 119 -4,-1.5 5,-0.5 -5,-0.3 4,-0.4 0.897 113.1 42.8 -67.4 -40.3 110.2 64.9 23.1 53 55 A K H >< S+ 0 0 110 -4,-2.2 3,-0.7 2,-0.1 -2,-0.2 0.956 116.6 46.0 -73.4 -46.0 110.7 68.6 23.7 54 56 A A H 3< S+ 0 0 25 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.904 122.8 29.3 -68.0 -41.6 107.7 69.1 26.0 55 57 A Y T >< S- 0 0 25 -4,-2.0 3,-2.7 -5,-0.1 -1,-0.2 0.165 98.3-125.5-109.2 16.2 108.0 66.1 28.4 56 58 A K T < S- 0 0 179 -3,-0.7 -3,-0.1 -4,-0.4 -4,-0.1 0.807 76.7 -45.0 46.1 41.9 111.8 65.6 28.3 57 59 A G T 3 S+ 0 0 46 -5,-0.5 -1,-0.3 -6,-0.4 -5,-0.1 0.361 114.6 108.2 88.4 -3.6 111.6 62.0 27.2 58 60 A E S < S+ 0 0 131 -3,-2.7 2,-0.3 -7,-0.2 -2,-0.1 0.856 76.5 47.5 -75.9 -33.5 108.8 60.9 29.7 59 61 A R + 0 0 70 -8,-0.3 2,-0.3 -4,-0.1 -35,-0.2 -0.844 63.5 174.2-107.1 144.0 106.1 60.5 27.1 60 62 A K - 0 0 129 -37,-2.7 2,-0.4 -2,-0.3 -12,-0.0 -0.984 24.1-133.5-143.5 139.7 106.3 58.7 23.7 61 63 A I - 0 0 2 -2,-0.3 2,-0.8 -37,-0.2 -35,-0.2 -0.822 9.3-149.9 -94.4 135.0 103.7 57.9 21.1 62 64 A S E -c 26 0C 16 -37,-3.0 -35,-2.0 -2,-0.4 2,-0.2 -0.899 21.0-150.0 -99.1 100.6 103.6 54.3 19.6 63 65 A W E -c 27 0C 42 -2,-0.8 2,-0.4 -37,-0.2 -37,-0.1 -0.481 11.0-165.5 -75.6 138.7 102.4 54.9 16.1 64 66 A M E -c 28 0C 3 -37,-2.4 -35,-2.3 -2,-0.2 2,-0.4 -0.946 14.0-137.5-131.0 112.2 100.3 52.1 14.5 65 67 A E E +c 29 0C 39 -2,-0.4 -61,-0.3 -37,-0.2 2,-0.2 -0.547 26.4 176.2 -73.0 119.8 99.6 52.1 10.7 66 68 A I E -c 30 0C 0 -37,-2.7 -35,-0.6 -2,-0.4 2,-0.4 -0.728 22.2-116.9-114.1 172.2 96.1 51.1 9.8 67 69 A Y + 0 0 33 -2,-0.2 2,-0.3 -37,-0.1 19,-0.2 -0.933 37.1 144.3-129.0 133.9 94.6 51.0 6.3 68 70 A T > + 0 0 2 -2,-0.4 3,-0.5 14,-0.1 2,-0.3 -0.976 56.2 10.2-153.5 149.3 91.9 52.7 4.2 69 71 A G T 3> S- 0 0 0 12,-3.0 4,-0.9 -2,-0.3 34,-0.1 -0.611 118.7 -13.8 91.0-144.4 91.6 53.7 0.6 70 72 A E H >> S+ 0 0 76 -2,-0.3 4,-1.1 1,-0.2 3,-0.6 0.866 133.0 54.8 -70.8 -40.8 94.0 52.7 -2.1 71 73 A K H <> S+ 0 0 61 -3,-0.5 4,-0.8 1,-0.2 -1,-0.2 0.858 102.5 62.2 -62.8 -29.2 96.9 51.5 0.1 72 74 A S H >>>S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 5,-0.6 0.857 100.0 51.6 -62.6 -37.2 94.2 49.2 1.7 73 75 A T H << - 0 0 31 -4,-0.8 3,-1.9 -5,-0.6 -1,-0.3 -0.465 49.0 -76.6 131.3 152.7 93.2 42.8 -1.8 78 80 A Q T 3 S+ 0 0 157 1,-0.3 -5,-0.1 -2,-0.2 -1,-0.1 0.715 121.3 54.0 -52.4 -30.7 91.7 44.7 -4.7 79 81 A D T 3 S+ 0 0 94 -3,-0.1 2,-0.9 -6,-0.1 -1,-0.3 0.594 88.2 85.8 -84.0 -13.8 88.2 44.7 -3.4 80 82 A V < + 0 0 40 -3,-1.9 -4,-0.3 1,-0.2 -3,-0.2 -0.791 31.3 151.3-110.1 103.7 88.8 46.2 0.1 81 83 A W S S+ 0 0 45 -2,-0.9 -12,-3.0 1,-0.2 -9,-0.2 0.733 81.8 29.5 -92.2 -34.4 88.8 49.9 0.2 82 84 A L S S- 0 0 42 -14,-0.2 -1,-0.2 -10,-0.1 -14,-0.1 -0.767 80.2-151.4-131.4 94.7 87.6 50.0 3.9 83 85 A P >> - 0 0 8 0, 0.0 3,-1.4 0, 0.0 4,-0.9 -0.328 17.8-130.3 -61.9 135.2 88.6 47.1 6.0 84 86 A A H 3> S+ 0 0 71 1,-0.3 4,-1.1 2,-0.2 5,-0.1 0.752 106.2 60.9 -53.9 -30.1 86.2 46.2 8.9 85 87 A E H 3> S+ 0 0 39 2,-0.2 4,-2.6 1,-0.2 -1,-0.3 0.720 91.7 64.7 -76.5 -21.0 89.1 46.1 11.3 86 88 A T H <> S+ 0 0 0 -3,-1.4 4,-2.0 1,-0.2 5,-0.2 0.940 104.2 48.8 -64.3 -39.7 90.0 49.8 10.7 87 89 A L H X S+ 0 0 19 -4,-0.9 4,-1.5 2,-0.2 -2,-0.2 0.850 113.2 45.2 -65.9 -36.1 86.6 50.7 12.2 88 90 A D H X S+ 0 0 82 -4,-1.1 4,-2.6 1,-0.2 -1,-0.2 0.914 112.6 51.5 -73.6 -43.5 87.2 48.5 15.2 89 91 A L H X S+ 0 0 17 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.814 109.1 48.8 -63.2 -35.0 90.7 49.7 15.8 90 92 A I H X S+ 0 0 0 -4,-2.0 4,-1.1 2,-0.2 241,-0.3 0.937 115.6 45.7 -70.3 -41.1 89.7 53.4 15.7 91 93 A R H < S+ 0 0 94 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.905 116.9 44.5 -63.9 -41.6 87.0 52.7 18.1 92 94 A E H < S+ 0 0 75 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.910 117.9 40.4 -69.9 -49.8 89.2 50.6 20.4 93 95 A Y H < S- 0 0 17 -4,-2.3 2,-1.4 -5,-0.2 -81,-0.5 0.529 97.1-145.6 -86.2 -3.5 92.3 52.8 20.5 94 96 A R < + 0 0 62 -4,-1.1 237,-1.9 -5,-0.1 2,-0.4 -0.222 68.4 50.0 73.3 -47.3 90.1 56.0 20.7 95 97 A V E + e 0 331C 1 -2,-1.4 2,-0.3 -69,-0.3 237,-0.2 -0.990 59.5 164.9-126.6 145.4 92.1 58.6 18.7 96 98 A A E - e 0 332C 0 235,-1.4 237,-2.5 -2,-0.4 2,-0.4 -0.958 20.5-145.8-146.9 160.0 93.5 58.3 15.3 97 99 A I E -de 29 333C 1 -69,-1.8 -67,-2.2 -2,-0.3 2,-0.3 -0.979 16.5-166.4-131.8 146.0 94.9 60.6 12.6 98 100 A K E -de 30 334C 6 235,-1.9 237,-2.3 -2,-0.4 -67,-0.2 -0.974 16.3-142.7-139.2 152.5 94.7 60.4 8.8 99 101 A G - 0 0 0 -69,-1.9 -67,-0.2 -2,-0.3 240,-0.1 -0.199 58.4 -56.7 -87.4-173.5 96.0 61.8 5.5 100 102 A P - 0 0 3 0, 0.0 -67,-2.8 0, 0.0 2,-0.4 -0.367 56.6-146.6 -69.1 144.9 93.9 62.4 2.3 101 103 A L - 0 0 21 -69,-0.2 2,-0.5 -3,-0.1 238,-0.2 -0.922 5.0-138.9-118.3 143.3 91.9 59.4 0.9 102 104 A T - 0 0 48 -2,-0.4 -32,-0.1 -34,-0.1 -70,-0.0 -0.858 11.3-166.0 -94.1 128.7 90.9 58.3 -2.6 103 105 A T - 0 0 27 -2,-0.5 8,-0.1 -34,-0.1 2,-0.1 -0.961 26.0-125.0-103.6 130.9 87.4 56.9 -3.2 104 106 A P - 0 0 31 0, 0.0 5,-0.4 0, 0.0 2,-0.3 -0.394 12.7-138.1 -73.9 149.9 87.2 55.1 -6.7 105 107 A V S S+ 0 0 148 1,-0.1 5,-0.0 2,-0.1 0, 0.0 -0.835 82.2 40.6-102.1 153.2 84.6 55.9 -9.5 106 108 A G S S+ 0 0 87 -2,-0.3 -1,-0.1 3,-0.1 0, 0.0 0.354 97.5 78.0 98.3 -6.2 82.9 53.2 -11.4 107 109 A G S S- 0 0 53 -3,-0.3 3,-0.1 2,-0.1 -2,-0.1 0.463 100.5-112.3-112.7 -1.1 82.4 50.8 -8.5 108 110 A G + 0 0 82 1,-0.3 2,-0.6 -4,-0.1 -3,-0.1 0.918 65.4 149.7 68.5 42.2 79.3 52.3 -6.7 109 111 A I - 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