==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 16-JAN-08 2JZT . COMPND 2 MOLECULE: PUTATIVE THIOL-DISULFIDE ISOMERASE AND . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM LT2; . AUTHOR D.PARISH,G.LIU,Y.SHEN,C.HO,K.CUNNINGHAM,R.XIAO,G.V.T.SWAPNA, . 142 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10284.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 84 59.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 5.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 8.5 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.7 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 0.7 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 . 17 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 22.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.4 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 0 0 0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 229 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-179.2 11.6 3.1 13.3 2 2 A A - 0 0 84 3,-0.0 3,-0.0 1,-0.0 0, 0.0 -0.037 360.0 -99.6 -95.9-160.3 9.4 5.5 15.3 3 3 A N - 0 0 166 -2,-0.0 -1,-0.0 0, 0.0 0, 0.0 0.300 64.4-103.7-105.6 7.5 7.2 5.0 18.4 4 4 A D - 0 0 99 1,-0.1 0, 0.0 17,-0.1 0, 0.0 0.717 39.4-153.3 65.9 123.1 4.0 4.6 16.4 5 5 A T - 0 0 85 16,-0.1 2,-0.9 3,-0.0 -1,-0.1 -0.939 13.3-154.6-137.4 110.7 1.7 7.6 16.5 6 6 A P - 0 0 50 0, 0.0 3,-0.1 0, 0.0 4,-0.0 -0.762 11.9-160.2 -80.2 104.0 -2.1 7.7 16.0 7 7 A F - 0 0 129 -2,-0.9 2,-0.3 1,-0.1 3,-0.0 0.862 65.8 -20.7 -55.4 -40.5 -2.7 11.3 14.7 8 8 A S > - 0 0 53 -3,-0.1 4,-3.3 1,-0.1 3,-0.2 -0.943 66.8 -95.1-157.6 175.4 -6.3 11.2 15.7 9 9 A A H > S+ 0 0 79 -2,-0.3 4,-1.1 1,-0.2 -1,-0.1 0.794 125.3 57.4 -67.9 -28.6 -9.3 9.0 16.6 10 10 A L H 4 S+ 0 0 118 2,-0.2 -1,-0.2 1,-0.1 4,-0.2 0.766 114.3 38.7 -70.4 -28.0 -10.3 9.3 13.0 11 11 A W H >> S+ 0 0 21 -3,-0.2 3,-2.1 2,-0.1 4,-0.7 0.902 109.2 57.5 -85.2 -50.8 -6.9 7.9 12.1 12 12 A Q H 3X S+ 0 0 99 -4,-3.3 4,-1.5 1,-0.3 3,-0.2 0.737 91.3 73.0 -58.6 -24.6 -6.5 5.3 14.8 13 13 A R H 3X S+ 0 0 149 -4,-1.1 4,-0.7 1,-0.2 -1,-0.3 0.833 95.1 53.2 -60.3 -29.9 -9.8 3.6 13.8 14 14 A L H X> S+ 0 0 35 -3,-2.1 4,-1.8 1,-0.2 3,-0.6 0.872 104.8 53.8 -70.6 -35.8 -7.8 2.3 10.7 15 15 A L H 3< S+ 0 0 39 -4,-0.7 -2,-0.2 1,-0.3 -1,-0.2 0.770 100.1 61.6 -69.1 -26.6 -5.2 0.9 13.0 16 16 A T H 3< S+ 0 0 121 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.780 106.9 44.7 -68.0 -27.5 -8.0 -0.9 14.8 17 17 A R H << S- 0 0 150 -4,-0.7 2,-0.3 -3,-0.6 -2,-0.2 0.799 121.2-124.5 -82.1 -32.8 -8.6 -2.7 11.5 18 18 A G < + 0 0 24 -4,-1.8 -1,-0.3 1,-0.1 -2,-0.1 -0.961 56.5 125.6 134.8-146.5 -4.9 -3.2 11.2 19 19 A W - 0 0 49 -2,-0.3 54,-0.3 -3,-0.1 -1,-0.1 0.359 60.9 -82.2 68.6 158.3 -2.1 -2.3 8.7 20 20 A Q E -a 73 0A 80 52,-2.0 54,-3.0 0, 0.0 2,-0.6 -0.817 32.1-130.8 -99.0 131.7 1.1 -0.4 9.2 21 21 A P E +a 74 0A 49 0, 0.0 2,-0.3 0, 0.0 54,-0.2 -0.724 37.9 179.1 -79.3 119.1 1.3 3.4 9.1 22 22 A V - 0 0 11 52,-2.6 2,-0.2 -2,-0.6 57,-0.1 -0.780 21.3-140.0-122.4 164.2 4.1 4.4 6.8 23 23 A E > - 0 0 106 -2,-0.3 4,-1.0 56,-0.1 5,-0.1 -0.645 34.3-104.7-111.9 174.4 5.7 7.6 5.5 24 24 A A T 4 S+ 0 0 23 -2,-0.2 4,-0.2 2,-0.2 -1,-0.1 0.830 121.2 38.3 -68.0 -32.3 7.0 8.5 2.0 25 25 A S T >4 S+ 0 0 100 1,-0.1 3,-1.6 2,-0.1 4,-0.4 0.959 118.0 43.2 -80.9 -58.1 10.6 8.0 3.3 26 26 A T T 3> S+ 0 0 54 1,-0.3 4,-1.7 2,-0.2 -2,-0.2 0.557 95.3 79.8 -73.7 -6.2 10.4 5.0 5.6 27 27 A V H 3X S+ 0 0 0 -4,-1.0 4,-2.7 1,-0.2 -1,-0.3 0.811 85.0 64.0 -67.7 -26.5 8.1 3.1 3.1 28 28 A D H <> S+ 0 0 84 -3,-1.6 4,-1.9 -4,-0.2 -1,-0.2 0.957 106.8 38.9 -61.6 -53.2 11.3 2.3 1.2 29 29 A D H > S+ 0 0 68 -4,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.851 113.7 57.8 -65.6 -35.9 12.8 0.2 4.0 30 30 A W H X S+ 0 0 31 -4,-1.7 4,-2.6 2,-0.2 3,-0.4 0.953 106.8 47.1 -58.6 -50.5 9.4 -1.2 4.8 31 31 A I H X S+ 0 0 11 -4,-2.7 4,-3.1 1,-0.2 -2,-0.2 0.917 109.4 52.6 -59.0 -47.3 8.9 -2.6 1.3 32 32 A K H < S+ 0 0 39 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.790 113.6 45.5 -62.4 -27.5 12.4 -4.2 1.2 33 33 A R H < S+ 0 0 195 -4,-1.4 -2,-0.2 -3,-0.4 -1,-0.2 0.914 118.5 38.6 -81.6 -45.1 11.6 -5.9 4.5 34 34 A V H < S- 0 0 26 -4,-2.6 2,-2.0 1,-0.2 -2,-0.2 0.882 78.7-170.8 -76.9 -39.3 8.1 -7.2 3.7 35 35 A G < + 0 0 9 -4,-3.1 66,-2.6 -5,-0.3 2,-0.5 -0.326 68.2 49.7 82.7 -56.6 8.8 -8.1 0.1 36 36 A D S S+ 0 0 38 -2,-2.0 35,-1.7 33,-0.3 2,-0.3 -0.966 80.0 92.9-123.3 122.1 5.1 -8.7 -0.7 37 37 A G E -bC 71 98A 0 61,-2.9 61,-2.2 -2,-0.5 2,-0.4 -0.988 55.4-106.5 177.5-177.3 2.4 -6.3 0.2 38 38 A V E -bC 72 97A 5 33,-1.8 35,-2.1 -2,-0.3 2,-0.5 -1.000 16.4-145.4-139.7 135.9 0.2 -3.4 -0.8 39 39 A I E -bC 73 96A 0 57,-0.9 57,-2.0 -2,-0.4 2,-0.6 -0.895 13.2-148.5-102.6 125.4 0.1 0.2 0.2 40 40 A L E -bC 74 95A 19 33,-3.4 35,-2.3 -2,-0.5 36,-0.2 -0.847 14.9-160.4 -93.5 118.7 -3.2 1.9 0.5 41 41 A L - 0 0 14 53,-1.2 2,-0.8 -2,-0.6 35,-0.1 -0.333 48.4 -62.7 -84.2 173.9 -3.1 5.6 -0.3 42 42 A S S S+ 0 0 44 34,-0.3 -1,-0.1 33,-0.2 35,-0.1 -0.485 72.5 178.3 -56.9 102.9 -5.7 8.2 0.7 43 43 A S + 0 0 47 -2,-0.8 -1,-0.1 1,-0.2 52,-0.0 0.846 42.8 11.9 -84.0-104.1 -8.6 6.6 -1.2 44 44 A D - 0 0 34 1,-0.0 -1,-0.2 49,-0.0 2,-0.1 -0.664 65.2-153.7 -90.2 123.6 -12.1 7.9 -1.3 45 45 A P - 0 0 89 0, 0.0 8,-0.1 0, 0.0 9,-0.0 -0.318 35.1 -77.3 -81.9 172.9 -12.9 11.4 0.2 46 46 A R + 0 0 215 1,-0.1 4,-0.1 -2,-0.1 2,-0.0 -0.321 48.2 171.6 -70.3 153.7 -16.2 12.5 1.6 47 47 A R - 0 0 173 2,-0.3 -1,-0.1 -3,-0.1 3,-0.1 0.258 47.9 -89.2-123.8-105.5 -19.0 13.5 -0.7 48 48 A T S S+ 0 0 145 1,-0.6 2,-0.1 -2,-0.0 -1,-0.0 0.369 103.0 39.6-144.7 -55.9 -22.6 14.2 0.5 49 49 A P S S- 0 0 90 0, 0.0 2,-1.5 0, 0.0 -1,-0.6 -0.431 102.1 -90.6 -86.1 174.4 -24.5 10.9 0.6 50 50 A E S S+ 0 0 185 1,-0.2 -4,-0.0 -2,-0.1 0, 0.0 -0.237 84.1 125.0 -84.1 51.1 -22.9 7.6 1.7 51 51 A V + 0 0 101 -2,-1.5 -1,-0.2 0, 0.0 -5,-0.0 0.164 43.3 122.0 -92.3 17.6 -21.7 6.7 -1.8 52 52 A S - 0 0 55 -3,-0.2 -6,-0.1 1,-0.1 -2,-0.0 -0.083 54.2-149.3 -72.4 177.1 -18.2 6.4 -0.4 53 53 A D - 0 0 81 -8,-0.1 -1,-0.1 -9,-0.0 -3,-0.0 0.764 16.5-173.5-113.1 -69.2 -16.1 3.3 -0.6 54 54 A N - 0 0 66 1,-0.1 2,-1.2 2,-0.1 3,-0.4 0.557 47.9 -74.9 70.0 134.7 -13.7 2.9 2.4 55 55 A P S S+ 0 0 33 0, 0.0 -1,-0.1 0, 0.0 -15,-0.0 -0.430 89.8 113.1 -66.7 93.1 -11.1 0.1 2.4 56 56 A V + 0 0 83 -2,-1.2 3,-0.5 2,-0.0 4,-0.3 0.474 68.9 57.5-130.0 -22.0 -13.1 -3.0 3.1 57 57 A M S > S+ 0 0 70 -3,-0.4 4,-1.2 1,-0.2 3,-0.1 0.507 85.7 80.5 -92.2 -5.0 -12.8 -5.0 -0.1 58 58 A I H > S+ 0 0 20 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.753 84.1 64.3 -72.9 -21.5 -9.0 -5.0 0.0 59 59 A A H > S+ 0 0 41 -3,-0.5 4,-1.9 2,-0.2 -1,-0.2 0.928 102.3 45.3 -66.2 -46.7 -9.3 -7.9 2.5 60 60 A E H > S+ 0 0 88 -4,-0.3 4,-0.7 2,-0.2 -1,-0.2 0.805 110.6 56.0 -70.0 -29.3 -10.8 -10.3 -0.0 61 61 A L H >X S+ 0 0 14 -4,-1.2 3,-1.1 2,-0.2 4,-0.7 0.961 107.1 49.0 -61.1 -51.9 -8.2 -9.2 -2.6 62 62 A L H >< S+ 0 0 58 -4,-2.2 3,-0.8 1,-0.3 -2,-0.2 0.881 112.4 47.5 -55.2 -42.7 -5.5 -10.2 -0.2 63 63 A R H 3< S+ 0 0 166 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.589 100.1 67.7 -80.2 -9.0 -7.0 -13.6 0.5 64 64 A E H << S+ 0 0 86 -3,-1.1 -1,-0.2 -4,-0.7 -2,-0.2 0.681 103.1 46.8 -83.2 -18.0 -7.6 -14.2 -3.3 65 65 A F X< + 0 0 20 -3,-0.8 3,-1.0 -4,-0.7 -1,-0.3 -0.643 66.7 159.2-119.9 73.2 -3.8 -14.4 -3.7 66 66 A P T 3 + 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.314 54.6 89.3 -82.5 10.0 -2.8 -16.8 -0.8 67 67 A Q T 3 S+ 0 0 160 -3,-0.0 2,-0.3 2,-0.0 -2,-0.0 0.842 92.9 38.5 -71.8 -35.3 0.5 -17.6 -2.5 68 68 A F S < S- 0 0 63 -3,-1.0 2,-0.8 -6,-0.2 -3,-0.1 -0.765 81.7-124.1-112.8 160.1 2.2 -14.7 -0.7 69 69 A D - 0 0 122 -2,-0.3 -33,-0.3 -35,-0.1 2,-0.3 -0.873 38.0-157.5-102.8 97.3 1.8 -13.3 2.7 70 70 A W - 0 0 13 -2,-0.8 2,-0.5 -5,-0.2 -33,-0.3 -0.568 10.7-153.5 -84.8 136.3 1.0 -9.7 2.0 71 71 A Q E - b 0 37A 43 -35,-1.7 -33,-1.8 -2,-0.3 2,-0.4 -0.921 13.9-150.5-102.4 130.6 1.6 -6.8 4.4 72 72 A V E - b 0 38A 6 -2,-0.5 -52,-2.0 -35,-0.2 2,-0.3 -0.856 14.2-173.1-105.0 137.1 -0.8 -3.9 4.0 73 73 A A E -ab 20 39A 0 -35,-2.1 -33,-3.4 -2,-0.4 2,-0.4 -0.876 17.5-135.9-125.4 159.0 0.3 -0.3 4.8 74 74 A V E -ab 21 40A 12 -54,-3.0 -52,-2.6 -2,-0.3 -33,-0.2 -0.959 2.7-159.0-118.1 134.4 -1.5 3.0 5.0 75 75 A A > - 0 0 0 -35,-2.3 5,-1.3 -2,-0.4 -33,-0.2 0.047 32.2-136.0-102.3 24.5 0.1 6.2 3.6 76 76 A D T 5 - 0 0 29 3,-0.2 -1,-0.3 -36,-0.2 -34,-0.3 -0.070 38.7 -73.8 54.7-157.8 -1.9 8.7 5.6 77 77 A L T 5S+ 0 0 114 -36,-0.1 4,-0.4 -3,-0.1 -1,-0.2 0.758 130.5 40.1-101.2 -35.9 -3.3 11.7 3.7 78 78 A E T >>5S+ 0 0 117 2,-0.2 3,-1.9 1,-0.1 4,-1.0 0.959 113.2 50.5 -77.1 -53.8 -0.0 13.6 3.3 79 79 A Q H 3>5S+ 0 0 45 1,-0.3 4,-3.5 2,-0.2 5,-0.3 0.825 99.2 69.2 -57.9 -33.7 2.4 10.8 2.6 80 80 A S H 3> S+ 0 0 90 -3,-1.9 4,-1.5 -4,-0.4 -1,-0.2 0.918 115.3 37.6 -72.8 -43.0 0.9 12.6 -2.2 82 82 A A H X S+ 0 0 51 -4,-1.0 4,-2.2 2,-0.2 -2,-0.2 0.903 120.2 47.1 -74.1 -42.2 4.6 12.1 -2.1 83 83 A I H X S+ 0 0 0 -4,-3.5 4,-2.3 2,-0.2 -2,-0.2 0.922 111.7 51.0 -64.6 -44.2 4.3 8.3 -2.3 84 84 A G H <>S+ 0 0 0 -4,-2.4 5,-2.6 -5,-0.3 6,-0.7 0.882 110.3 50.2 -60.6 -39.1 1.9 8.6 -5.2 85 85 A D H ><5S+ 0 0 111 -4,-1.5 3,-0.9 3,-0.2 -1,-0.2 0.929 110.2 50.2 -62.7 -46.1 4.3 10.9 -7.0 86 86 A R H 3<5S+ 0 0 117 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.880 114.0 42.5 -62.3 -42.4 7.2 8.5 -6.5 87 87 A F T 3<5S- 0 0 23 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.360 113.8-117.5 -92.2 5.3 5.4 5.5 -7.8 88 88 A N T < 5S+ 0 0 139 -3,-0.9 -3,-0.2 -4,-0.3 -4,-0.1 0.793 75.9 130.5 68.0 34.5 3.9 7.5 -10.7 89 89 A V > < - 0 0 11 -5,-2.6 2,-1.8 1,-0.2 3,-1.7 0.259 63.4-139.8 -95.1 9.9 0.3 7.2 -9.7 90 90 A R T 3 - 0 0 177 -6,-0.7 -1,-0.2 1,-0.2 -2,-0.1 -0.496 57.7 -49.0 72.6 -81.8 0.2 10.9 -10.1 91 91 A R T 3 S+ 0 0 110 -2,-1.8 -1,-0.2 -7,-0.1 -6,-0.1 0.191 101.6 116.5-171.6 19.7 -2.1 11.8 -7.2 92 92 A F S < S- 0 0 107 -3,-1.7 2,-0.2 -8,-0.1 -51,-0.1 -0.648 73.1 -88.5-104.6 155.6 -5.1 9.5 -7.4 93 93 A P + 0 0 60 0, 0.0 16,-0.3 0, 0.0 2,-0.3 -0.432 65.4 137.6 -62.2 126.1 -6.4 6.8 -5.1 94 94 A A - 0 0 10 -2,-0.2 -53,-1.2 14,-0.1 2,-0.4 -0.979 51.7-111.3-164.6 157.1 -4.8 3.4 -5.9 95 95 A T E -CD 40 107A 32 12,-0.6 12,-1.8 -2,-0.3 2,-0.6 -0.821 31.0-130.7 -95.3 136.6 -3.3 0.4 -4.3 96 96 A L E -CD 39 106A 0 -57,-2.0 -57,-0.9 -2,-0.4 2,-0.9 -0.792 16.2-142.0 -91.1 124.8 0.5 -0.2 -4.8 97 97 A V E +CD 38 105A 0 8,-2.9 7,-2.8 -2,-0.6 8,-1.1 -0.761 26.1 174.2 -92.7 106.2 1.3 -3.6 -6.0 98 98 A F E +CD 37 103A 8 -61,-2.2 -61,-2.9 -2,-0.9 2,-0.3 -0.959 8.3 150.0-117.4 123.2 4.5 -4.9 -4.3 99 99 A T E > + D 0 102A 1 3,-2.1 3,-2.6 -2,-0.5 -63,-0.2 -0.975 62.4 19.0-144.3 153.8 5.7 -8.4 -4.8 100 100 A D T 3 S- 0 0 27 -2,-0.3 -64,-0.2 1,-0.3 30,-0.1 0.634 126.3 -70.2 64.5 14.5 9.2 -10.1 -4.8 101 101 A G T 3 S+ 0 0 16 -66,-2.6 2,-0.3 1,-0.3 -1,-0.3 0.748 116.8 101.6 69.8 23.5 10.4 -7.0 -3.0 102 102 A K E < S-D 99 0A 93 -3,-2.6 -3,-2.1 -67,-0.4 2,-0.5 -0.967 79.7-100.5-138.8 154.8 9.9 -5.0 -6.2 103 103 A L E +D 98 0A 68 -2,-0.3 -5,-0.2 -5,-0.2 3,-0.1 -0.622 29.4 176.1 -80.2 123.0 7.3 -2.7 -7.6 104 104 A R E - 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