==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 07-APR-10 3MHE . COMPND 2 MOLECULE: STEROID DELTA-ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: COMAMONAS TESTOSTERONI; . AUTHOR A.GONZALEZ,Y.TSAI,J.SCHWANS,F.SUNDEN,D.HERSCHLAG . 245 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12466.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 72.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 28.6 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 . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 . 16 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 22.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 0 0 PARALLEL BRIDGES PER LADDER . 0 4 2 2 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 2 0 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 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 M 0 0 182 0, 0.0 2,-0.3 0, 0.0 72,-0.1 0.000 360.0 360.0 360.0 152.1 22.1 48.2 0.2 2 2 A N - 0 0 11 70,-0.2 72,-0.1 98,-0.1 70,-0.1 -0.606 360.0-117.3 -68.1 143.1 22.9 47.7 3.8 3 3 A T > - 0 0 69 -2,-0.3 4,-2.2 1,-0.1 3,-0.2 -0.545 13.8-126.3 -78.9 147.9 20.6 49.7 6.0 4 4 A P H > S+ 0 0 50 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.845 112.0 59.6 -58.3 -33.4 22.2 52.4 8.2 5 5 A E H > S+ 0 0 135 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.900 105.6 46.6 -57.3 -42.8 20.5 50.6 11.2 6 6 A H H > S+ 0 0 60 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.938 113.7 47.6 -68.3 -41.6 22.3 47.4 10.5 7 7 A M H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.873 112.2 48.2 -68.0 -41.4 25.6 49.1 10.1 8 8 A T H X S+ 0 0 35 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.891 110.9 53.1 -63.3 -41.3 25.2 51.2 13.3 9 9 A A H X S+ 0 0 30 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.884 107.6 51.2 -63.6 -35.7 24.2 48.0 15.2 10 10 A V H X S+ 0 0 3 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.884 107.6 52.0 -67.0 -41.7 27.4 46.4 14.0 11 11 A V H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.912 110.8 48.9 -57.4 -42.8 29.4 49.3 15.2 12 12 A Q H X S+ 0 0 106 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.924 111.4 47.3 -67.0 -40.1 27.8 48.9 18.6 13 13 A R H X S+ 0 0 129 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.816 110.1 54.8 -67.2 -28.8 28.4 45.1 18.7 14 14 A Y H X S+ 0 0 10 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.929 110.3 45.6 -65.4 -51.1 32.1 45.8 17.6 15 15 A V H X S+ 0 0 17 -4,-2.2 4,-2.4 1,-0.2 47,-0.2 0.892 114.4 49.0 -57.4 -45.6 32.6 48.2 20.5 16 16 A A H X S+ 0 0 56 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.896 110.1 49.5 -64.9 -37.0 30.9 45.8 22.9 17 17 A A H X>S+ 0 0 9 -4,-2.2 5,-2.6 2,-0.2 4,-0.9 0.874 109.5 52.4 -74.5 -30.4 32.9 42.8 21.8 18 18 A L H ><5S+ 0 0 7 -4,-2.2 3,-1.0 2,-0.2 42,-0.5 0.941 110.2 49.3 -66.4 -50.1 36.2 44.9 22.2 19 19 A N H 3<5S+ 0 0 74 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.855 114.4 44.9 -59.1 -35.2 35.1 45.7 25.8 20 20 A A H 3<5S- 0 0 79 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.599 105.3-128.2 -79.8 -13.1 34.4 42.1 26.5 21 21 A G T <<5 + 0 0 40 -3,-1.0 2,-1.1 -4,-0.9 -3,-0.2 0.830 51.7 159.0 64.8 35.0 37.6 40.9 25.0 22 22 A D >< - 0 0 79 -5,-2.6 4,-1.8 1,-0.2 -1,-0.2 -0.747 18.9-178.0 -97.7 87.3 35.5 38.5 22.9 23 23 A L H > S+ 0 0 40 -2,-1.1 4,-2.8 1,-0.2 3,-0.2 0.944 82.7 47.9 -57.4 -47.0 37.8 37.7 19.9 24 24 A D H > S+ 0 0 99 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.884 109.1 55.8 -60.0 -35.9 35.3 35.4 18.2 25 25 A G H 4 S+ 0 0 23 2,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.863 111.3 43.2 -61.1 -40.7 32.5 38.1 18.6 26 26 A I H >< S+ 0 0 0 -4,-1.8 3,-1.9 -3,-0.2 4,-0.3 0.949 113.8 50.3 -70.6 -52.3 34.7 40.7 16.9 27 27 A V H >< S+ 0 0 10 -4,-2.8 3,-1.9 1,-0.3 -2,-0.2 0.831 100.0 65.4 -58.2 -30.5 35.8 38.3 14.1 28 28 A A T 3< S+ 0 0 58 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.657 92.0 62.2 -68.8 -18.9 32.3 37.3 13.4 29 29 A L T < S+ 0 0 14 -3,-1.9 77,-3.0 -4,-0.4 -1,-0.3 0.616 96.3 78.2 -79.3 -13.7 31.3 40.8 12.2 30 30 A F E < S-a 106 0A 13 -3,-1.9 77,-0.2 -4,-0.3 2,-0.1 -0.661 81.9-116.1-103.4 155.0 33.9 40.6 9.4 31 31 A A E > - 0 0 8 75,-2.8 3,-1.9 -2,-0.2 13,-0.2 -0.394 32.2-112.3 -74.0 158.8 33.8 38.8 6.0 32 32 A D E 3 S+ 0 0 123 1,-0.3 13,-1.1 12,-0.1 14,-0.1 0.763 120.1 44.3 -72.3 -13.1 36.3 36.0 5.4 33 33 A D E 3 S+ 0 0 112 11,-0.2 -1,-0.3 10,-0.1 74,-0.1 0.131 88.3 133.5-111.9 24.1 38.1 38.2 2.8 34 34 A A E < - 0 0 0 -3,-1.9 10,-2.4 72,-0.2 2,-0.4 -0.179 44.5-144.0 -68.3 157.7 38.0 41.4 5.0 35 35 A T E -aB 108 43A 49 72,-1.7 74,-1.9 8,-0.2 2,-0.3 -0.981 11.7-162.1-125.4 143.1 41.1 43.6 5.4 36 36 A V E +aB 109 42A 1 6,-3.2 6,-2.5 -2,-0.4 2,-0.3 -0.894 10.5 173.1-119.8 151.8 42.1 45.5 8.6 37 37 A E E a 110 0A 58 72,-1.0 74,-2.6 -2,-0.3 -2,-0.0 -0.922 360.0 360.0-156.4 129.9 44.5 48.4 9.3 38 38 A D 0 0 95 -2,-0.3 74,-0.2 72,-0.2 72,-0.1 -0.824 360.0 360.0 -82.6 360.0 45.4 50.6 12.4 39 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 40 43 A E 0 0 197 0, 0.0 -2,-0.2 0, 0.0 -4,-0.1 0.000 360.0 360.0 360.0 31.6 50.5 47.3 6.0 41 44 A P - 0 0 63 0, 0.0 2,-0.4 0, 0.0 -4,-0.2 -0.212 360.0-144.5 -56.4 153.5 47.0 45.8 5.8 42 45 A R E -B 36 0A 142 -6,-2.5 -6,-3.2 6,-0.0 2,-0.4 -0.983 23.3-168.3-121.1 134.3 46.1 42.3 7.3 43 46 A S E +B 35 0A 66 -2,-0.4 4,-0.3 -8,-0.2 -8,-0.2 -0.984 36.5 25.1-138.6 140.4 43.5 40.3 5.3 44 47 A G S > S- 0 0 20 -10,-2.4 4,-2.4 -2,-0.4 3,-0.4 0.131 91.0 -71.1 93.2 156.7 41.4 37.2 5.7 45 48 A T H > S+ 0 0 57 -13,-1.1 4,-3.1 1,-0.2 5,-0.2 0.874 126.5 51.9 -48.1 -53.6 40.1 35.5 8.9 46 49 A A H > S+ 0 0 87 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.897 114.7 42.3 -54.7 -42.3 43.4 34.1 10.3 47 50 A A H > S+ 0 0 25 -3,-0.4 4,-2.1 -4,-0.3 -1,-0.2 0.877 114.2 50.4 -76.7 -40.7 45.2 37.5 10.0 48 51 A I H X S+ 0 0 1 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.941 110.0 51.4 -62.1 -43.2 42.2 39.4 11.3 49 52 A R H X S+ 0 0 88 -4,-3.1 4,-2.4 -5,-0.2 -2,-0.2 0.928 111.7 46.9 -54.6 -45.9 42.0 37.0 14.3 50 53 A E H X S+ 0 0 138 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.862 109.7 54.4 -67.3 -39.5 45.7 37.5 15.1 51 54 A F H X S+ 0 0 36 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.950 113.6 41.0 -56.7 -49.6 45.4 41.3 14.8 52 55 A Y H X S+ 0 0 2 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.851 109.5 58.0 -74.4 -29.9 42.6 41.4 17.3 53 56 A A H < S+ 0 0 34 -4,-2.4 3,-0.4 -5,-0.2 4,-0.3 0.955 110.1 45.4 -66.1 -42.4 44.2 38.9 19.6 54 57 A N H >< S+ 0 0 107 -4,-2.4 3,-1.4 1,-0.2 4,-0.3 0.925 110.4 54.5 -57.2 -44.8 47.2 41.2 19.7 55 58 A S H 3< S+ 0 0 31 -4,-2.2 3,-0.4 1,-0.3 -1,-0.2 0.747 108.6 51.1 -61.5 -24.5 44.8 44.2 20.3 56 59 A L T 3< S+ 0 0 32 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.342 73.4 100.2-101.6 5.3 43.3 42.4 23.2 57 60 A K S < S+ 0 0 166 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.1 0.755 89.8 46.6 -59.8 -29.7 46.4 41.5 25.2 58 61 A L S S- 0 0 50 -3,-0.4 27,-0.1 -4,-0.3 -1,-0.0 -0.960 106.2-107.9-109.2 132.0 45.6 44.5 27.4 59 62 A P - 0 0 115 0, 0.0 25,-0.4 0, 0.0 2,-0.4 -0.408 40.1-144.8 -58.1 138.3 42.0 44.8 28.5 60 63 A L - 0 0 25 -42,-0.5 2,-0.6 23,-0.1 23,-0.2 -0.868 15.4-155.5-112.9 140.6 40.4 47.7 26.6 61 64 A A E -F 82 0B 53 21,-2.3 21,-2.7 -2,-0.4 2,-0.4 -0.974 26.3-175.6-111.4 115.7 37.7 50.1 27.7 62 65 A V E +F 81 0B 7 -2,-0.6 2,-0.4 19,-0.2 19,-0.2 -0.925 8.3 173.0-121.6 128.6 36.1 51.3 24.5 63 66 A E E -F 80 0B 127 17,-2.2 17,-2.4 -2,-0.4 2,-0.2 -0.987 31.9-126.7-139.4 133.8 33.4 54.0 24.1 64 67 A L E -F 79 0B 47 -2,-0.4 15,-0.3 15,-0.2 3,-0.1 -0.529 20.8-167.9 -64.1 138.2 31.7 55.7 21.2 65 68 A T + 0 0 53 13,-2.4 2,-0.3 -2,-0.2 14,-0.2 0.498 64.9 16.8-111.8 -7.7 32.1 59.4 21.7 66 69 A Q S S- 0 0 43 12,-0.9 -1,-0.1 0, 0.0 12,-0.1 -0.957 97.2 -68.3-146.6 169.5 29.6 60.7 19.1 67 70 A E - 0 0 76 -2,-0.3 11,-0.3 1,-0.1 2,-0.2 -0.257 57.0-105.5 -56.2 144.0 26.8 59.4 17.0 68 71 A V - 0 0 14 9,-0.1 2,-0.6 -4,-0.0 9,-0.2 -0.556 24.2-139.9 -72.6 144.9 27.7 56.8 14.3 69 72 A R E +C 76 0A 2 7,-2.6 7,-2.7 -2,-0.2 2,-0.4 -0.951 32.2 169.8-104.3 112.3 27.7 58.2 10.6 70 73 A A E +C 75 0A 5 -2,-0.6 2,-0.3 5,-0.2 171,-0.2 -0.984 7.0 140.1-132.6 125.2 26.2 55.4 8.4 71 74 A V E > -C 74 0A 40 3,-2.4 3,-2.4 -2,-0.4 2,-0.2 -0.975 61.9 -9.0-158.1 157.2 25.2 55.7 4.8 72 75 A A T 3 S- 0 0 23 -2,-0.3 -70,-0.2 1,-0.3 91,-0.0 -0.413 127.6 -33.4 54.5-116.3 25.3 53.6 1.6 73 76 A N T 3 S+ 0 0 64 -2,-0.2 27,-3.0 -72,-0.1 2,-0.3 -0.082 122.3 82.0-125.5 29.1 27.5 50.6 2.6 74 77 A E E < -CD 71 99A 14 -3,-2.4 -3,-2.4 25,-0.2 2,-0.3 -0.955 49.1-170.4-137.8 157.3 29.8 52.5 4.9 75 78 A A E -CD 70 98A 0 23,-2.5 23,-2.8 -2,-0.3 2,-0.3 -0.995 1.9-169.2-141.0 150.8 30.0 53.8 8.4 76 79 A A E +CD 69 97A 4 -7,-2.7 -7,-2.6 -2,-0.3 2,-0.3 -0.992 12.9 178.3-135.7 148.8 32.5 56.1 10.3 77 80 A F E - D 0 96A 0 19,-1.8 19,-2.7 -2,-0.3 2,-0.4 -0.998 24.3-137.6-155.0 147.3 32.6 56.7 14.0 78 81 A A E + D 0 95A 0 -2,-0.3 -13,-2.4 -11,-0.3 -12,-0.9 -0.815 42.1 140.5-102.7 140.2 34.6 58.6 16.7 79 82 A F E -F 64 0B 7 15,-1.7 2,-0.4 -2,-0.4 -15,-0.2 -0.955 40.7-115.5-162.2 174.2 35.5 56.7 19.8 80 83 A T E -F 63 0B 26 -17,-2.4 -17,-2.2 -2,-0.3 2,-0.4 -0.986 8.8-160.6-123.3 155.1 38.2 56.1 22.5 81 84 A V E -FG 62 92B 24 11,-2.5 11,-3.1 -2,-0.4 2,-0.3 -0.996 18.1-173.9-126.8 118.4 40.1 53.0 23.5 82 85 A S E +FG 61 91B 18 -21,-2.7 -21,-2.3 -2,-0.4 2,-0.3 -0.885 9.8 161.3-115.8 142.1 41.7 53.2 27.0 83 86 A F E - G 0 90B 53 7,-2.1 7,-2.8 -2,-0.3 2,-0.4 -0.984 30.5-127.1-154.7 160.0 44.1 50.7 28.6 84 87 A E E + G 0 89B 116 -25,-0.4 2,-0.3 -2,-0.3 5,-0.2 -0.872 24.7 179.0-104.7 144.4 46.5 50.6 31.5 85 88 A Y E > - G 0 88B 137 3,-3.1 3,-1.6 -2,-0.4 -2,-0.0 -0.953 64.5 -28.8-152.7 126.8 50.1 49.4 31.2 86 89 A Q T 3 S- 0 0 148 -2,-0.3 3,-0.1 1,-0.2 -1,-0.0 0.825 129.7 -37.7 27.9 66.1 52.9 49.2 33.8 87 90 A G T 3 S+ 0 0 80 1,-0.1 2,-0.4 0, 0.0 -1,-0.2 0.443 120.3 96.3 83.2 5.3 51.4 52.0 35.9 88 91 A R E < -G 85 0B 176 -3,-1.6 -3,-3.1 2,-0.0 2,-0.4 -0.990 59.1-143.5-135.2 137.0 50.2 54.3 33.1 89 92 A K E -G 84 0B 91 31,-0.4 2,-0.4 32,-0.4 -5,-0.2 -0.799 14.7-165.6-100.0 132.9 46.8 54.9 31.3 90 93 A T E -G 83 0B 31 -7,-2.8 -7,-2.1 -2,-0.4 2,-0.5 -0.970 5.3-165.1-117.6 141.5 46.6 55.6 27.7 91 94 A V E -GH 82 119B 27 28,-2.9 28,-2.6 -2,-0.4 2,-0.4 -0.984 7.5-167.4-123.1 117.8 43.5 56.9 25.9 92 95 A V E -GH 81 118B 16 -11,-3.1 -11,-2.5 -2,-0.5 26,-0.2 -0.863 3.1-162.0-105.6 135.4 43.7 56.7 22.1 93 96 A A + 0 0 4 24,-2.7 21,-0.2 -2,-0.4 -13,-0.2 -0.810 21.9 164.4-121.3 90.2 41.0 58.6 20.1 94 97 A P - 0 0 5 0, 0.0 -15,-1.7 0, 0.0 2,-0.4 -0.446 35.8-132.6 -94.7 179.6 40.6 57.4 16.6 95 98 A I E -DE 78 112A 6 17,-2.0 17,-2.4 -17,-0.2 2,-0.2 -0.999 29.3-154.6-120.9 128.5 38.1 57.7 13.9 96 99 A D E -DE 77 111A 1 -19,-2.7 -19,-1.8 -2,-0.4 2,-0.4 -0.677 8.4-157.6-100.9 157.4 37.2 54.4 12.3 97 100 A H E -DE 76 110A 36 13,-2.1 13,-1.7 -2,-0.2 2,-0.4 -0.991 9.1-170.2-130.1 124.6 35.9 53.7 8.8 98 101 A F E -DE 75 109A 0 -23,-2.8 -23,-2.5 -2,-0.4 2,-0.4 -0.937 6.0-162.5-114.8 136.7 34.0 50.5 8.1 99 102 A R E -DE 74 108A 100 9,-2.4 8,-3.0 -2,-0.4 9,-1.3 -0.945 15.5-152.1-105.7 140.8 33.1 49.3 4.6 100 103 A F E - E 0 106A 10 -27,-3.0 6,-0.2 -2,-0.4 2,-0.1 -0.870 6.3-132.2-114.6 148.5 30.4 46.6 4.3 101 104 A N > - 0 0 45 4,-2.6 3,-2.1 -2,-0.3 7,-0.0 -0.376 38.9 -95.7 -83.4 174.7 29.7 43.9 1.8 102 105 A G T 3 S+ 0 0 77 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.793 124.9 58.4 -62.2 -33.2 26.2 43.2 0.3 103 106 A A T 3 S- 0 0 91 2,-0.1 -1,-0.3 -101,-0.1 -3,-0.0 0.473 120.7-107.5 -77.2 -3.9 25.7 40.5 2.8 104 107 A G S < S+ 0 0 10 -3,-2.1 2,-0.2 1,-0.3 -2,-0.1 0.552 76.9 128.0 95.0 1.2 26.1 43.0 5.7 105 108 A K - 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