==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 23-JAN-09 3FYV . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR C.OEFNER . 158 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8947.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 111 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 17.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 25 15.8 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 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.3 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 . 19 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 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 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 1 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 PARALLEL BRIDGES PER LADDER . 2 1 0 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 X T 0 0 102 0, 0.0 88,-2.8 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 131.5 21.8 10.9 23.9 2 2 X L E +a 89 0A 19 86,-0.2 104,-1.9 102,-0.1 105,-1.1 -0.930 360.0 172.7-115.6 115.8 20.8 12.6 27.2 3 3 X S E -ab 90 107A 0 86,-3.0 88,-3.5 -2,-0.6 2,-0.4 -0.948 30.5-133.1-127.1 143.5 21.2 10.5 30.4 4 4 X I E -ab 91 108A 0 103,-2.0 105,-3.4 -2,-0.4 2,-0.4 -0.738 20.9-166.9 -80.3 140.2 21.0 11.0 34.2 5 5 X L E + b 0 109A 6 86,-2.9 2,-0.3 -2,-0.4 105,-0.2 -0.982 25.9 143.1-130.7 123.6 23.9 9.5 36.1 6 6 X V E - b 0 110A 11 103,-2.4 105,-2.5 -2,-0.4 2,-0.5 -0.997 43.4-143.3-164.4 140.7 23.3 9.2 39.8 7 7 X A E + b 0 111A 11 -2,-0.3 2,-0.3 103,-0.2 105,-0.2 -0.972 32.5 170.4-108.8 126.4 23.8 7.2 43.0 8 8 X H E - b 0 112A 10 103,-2.7 105,-2.9 -2,-0.5 6,-0.2 -0.987 24.1-130.0-139.7 148.7 21.0 7.3 45.5 9 9 X D E > - b 0 113A 0 4,-2.0 3,-2.2 -2,-0.3 105,-0.2 -0.115 46.4 -79.2 -87.7-172.9 20.0 5.4 48.6 10 10 X L T 3 S+ 0 0 94 105,-2.2 106,-0.1 103,-0.7 104,-0.1 0.661 135.6 40.6 -63.9 -15.6 16.8 3.6 49.7 11 11 X Q T 3 S- 0 0 93 104,-0.4 -1,-0.3 2,-0.1 105,-0.1 0.184 123.6-104.8-117.7 10.9 15.2 7.0 50.5 12 12 X R < + 0 0 75 -3,-2.2 111,-3.0 1,-0.3 2,-0.2 0.679 62.5 162.0 73.3 19.8 16.7 8.6 47.5 13 13 X V E +H 122 0B 2 109,-0.2 -4,-2.0 1,-0.1 109,-0.3 -0.529 10.6 169.5 -61.0 134.4 19.4 10.6 49.4 14 14 X I E + 0 0 17 107,-2.5 2,-0.3 1,-0.2 108,-0.2 0.541 56.1 24.0-116.9 -14.2 22.2 11.7 47.0 15 15 X G E -H 121 0B 6 106,-1.3 105,-2.2 5,-0.2 106,-1.3 -0.982 43.6-165.7-157.4 144.7 24.2 14.1 49.2 16 16 X F B > S-I 19 0C 62 3,-3.0 3,-1.7 -2,-0.3 103,-0.1 -0.890 83.9 -21.5-140.0 124.2 25.3 15.2 52.6 17 17 X E T 3 S- 0 0 115 -2,-0.3 3,-0.1 1,-0.3 102,-0.0 0.938 125.5 -52.8 47.7 52.2 27.0 18.6 53.2 18 18 X N T 3 S+ 0 0 102 1,-0.2 -1,-0.3 0, 0.0 2,-0.3 0.620 124.6 87.3 62.4 17.5 28.1 18.8 49.6 19 19 X Q B < S-I 16 0C 131 -3,-1.7 -3,-3.0 31,-0.0 -1,-0.2 -0.862 87.7 -88.8-128.9 172.2 29.7 15.3 49.6 20 20 X L - 0 0 90 -2,-0.3 -5,-0.2 -5,-0.2 -6,-0.0 -0.632 28.5-141.4 -73.9 138.4 28.6 11.7 49.0 21 21 X P S S+ 0 0 37 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.751 80.5 56.7 -70.2 -24.2 27.3 10.0 52.2 22 22 X W S S- 0 0 13 2,-0.1 2,-0.6 95,-0.1 -2,-0.1 -0.764 72.7-135.3-112.1 152.5 28.9 6.7 51.3 23 23 X H + 0 0 134 -2,-0.3 123,-0.4 1,-0.0 124,-0.2 -0.938 42.0 151.1 -99.8 113.1 32.4 5.5 50.5 24 24 X L >> - 0 0 4 -2,-0.6 4,-1.3 1,-0.1 3,-1.2 -0.654 24.0-178.6-151.6 86.3 32.0 3.2 47.5 25 25 X P H 3> S+ 0 0 43 0, 0.0 4,-2.6 0, 0.0 3,-0.3 0.873 82.8 63.0 -52.7 -47.8 34.9 2.8 45.0 26 26 X N H 3> S+ 0 0 41 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.809 103.6 48.8 -47.0 -36.7 33.0 0.4 42.7 27 27 X D H <> S+ 0 0 8 -3,-1.2 4,-2.6 2,-0.2 -1,-0.2 0.867 109.4 50.4 -80.1 -34.6 30.4 3.1 41.9 28 28 X L H X S+ 0 0 93 -4,-1.3 4,-2.2 -3,-0.3 -2,-0.2 0.889 110.9 50.7 -65.7 -36.5 33.0 5.7 41.1 29 29 X K H X S+ 0 0 142 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.901 109.0 52.0 -63.7 -41.3 34.6 3.1 38.8 30 30 X H H X S+ 0 0 37 -4,-1.9 4,-2.2 -5,-0.2 -2,-0.2 0.929 109.0 49.4 -55.7 -49.8 31.1 2.6 37.3 31 31 X V H X S+ 0 0 20 -4,-2.6 4,-2.5 1,-0.2 5,-0.3 0.917 110.1 52.4 -56.0 -43.3 30.9 6.4 36.7 32 32 X K H X S+ 0 0 115 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.941 108.7 47.9 -62.7 -52.6 34.3 6.3 35.1 33 33 X K H < S+ 0 0 179 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.909 116.5 44.8 -51.1 -48.7 33.5 3.6 32.6 34 34 X L H < S+ 0 0 37 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.916 121.0 32.9 -64.9 -46.1 30.2 5.3 31.6 35 35 X S H >< S+ 0 0 0 -4,-2.5 3,-1.8 -5,-0.2 -1,-0.2 0.620 83.4 114.4-103.5 -15.8 31.3 8.9 31.2 36 36 X T T 3< S+ 0 0 57 -4,-2.1 21,-0.2 -5,-0.3 3,-0.1 -0.337 87.5 16.6 -53.1 129.5 34.9 8.6 30.0 37 37 X G T 3 S+ 0 0 58 19,-2.4 -1,-0.3 1,-0.3 20,-0.2 0.625 120.9 76.5 82.8 12.6 35.2 10.0 26.4 38 38 X H S < S- 0 0 76 -3,-1.8 20,-2.8 18,-0.2 2,-0.4 -0.512 85.3 -78.2-135.3-161.3 31.8 11.8 26.8 39 39 X T E -cd 58 89A 10 49,-2.0 51,-3.4 18,-0.2 2,-0.5 -0.947 25.9-160.8-119.7 132.1 30.3 14.8 28.4 40 40 X L E -cd 59 90A 0 18,-3.1 20,-2.7 -2,-0.4 2,-0.5 -0.911 5.0-161.8-100.2 133.8 29.3 15.5 32.0 41 41 X V E +cd 60 91A 0 49,-2.9 51,-3.0 -2,-0.5 52,-0.5 -0.975 23.1 161.9-112.5 128.5 26.8 18.3 32.8 42 42 X M E -c 61 0A 0 18,-2.4 20,-2.7 -2,-0.5 52,-0.2 -0.992 35.8-113.1-147.1 145.1 26.9 19.4 36.4 43 43 X G E > -c 62 0A 6 50,-2.1 4,-2.5 -2,-0.3 5,-0.2 -0.348 40.3-100.7 -77.5 166.4 25.8 22.4 38.6 44 44 X R H > S+ 0 0 95 18,-1.4 4,-2.7 1,-0.3 5,-0.2 0.873 117.9 51.1 -61.7 -46.1 28.2 24.6 40.3 45 45 X K H > S+ 0 0 125 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.922 111.4 49.6 -60.9 -43.2 28.0 23.2 43.8 46 46 X T H > S+ 0 0 32 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.938 110.6 50.0 -58.9 -47.6 28.6 19.7 42.5 47 47 X F H X S+ 0 0 12 -4,-2.5 4,-3.2 1,-0.2 -2,-0.2 0.911 109.2 51.9 -54.7 -43.4 31.6 21.0 40.5 48 48 X E H < S+ 0 0 100 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.816 107.8 53.0 -65.5 -30.9 32.9 22.6 43.7 49 49 X S H < S+ 0 0 59 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.925 113.8 40.7 -67.7 -45.9 32.5 19.3 45.4 50 50 X I H < S- 0 0 46 -4,-2.5 2,-2.1 1,-0.1 -2,-0.2 0.821 91.4-166.5 -71.8 -29.8 34.5 17.6 42.8 51 51 X G < + 0 0 50 -4,-3.2 -1,-0.1 -5,-0.3 -3,-0.1 -0.170 61.4 51.1 79.6 -49.7 36.9 20.6 42.8 52 52 X K S S- 0 0 145 -2,-2.1 20,-0.1 -3,-0.1 2,-0.1 -0.889 96.0 -97.2-118.2 153.9 38.7 19.6 39.5 53 53 X P - 0 0 34 0, 0.0 20,-0.1 0, 0.0 5,-0.0 -0.425 49.2-107.1 -62.0 143.0 37.4 18.7 36.1 54 54 X L > - 0 0 42 1,-0.1 3,-0.8 18,-0.1 -14,-0.1 -0.603 41.6-106.7 -76.5 131.9 37.2 14.9 35.8 55 55 X P T 3 S+ 0 0 76 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.148 90.1 17.8 -51.6 143.9 40.0 13.6 33.4 56 56 X N T 3 S+ 0 0 121 1,-0.2 -19,-2.4 -20,-0.1 2,-0.3 0.643 108.9 70.0 81.6 17.3 39.3 12.3 30.0 57 57 X R S < S- 0 0 35 -3,-0.8 2,-0.5 -21,-0.2 -18,-0.2 -0.971 88.7 -85.2-153.8 167.7 35.9 13.8 29.3 58 58 X R E -c 39 0A 84 -20,-2.8 -18,-3.1 -2,-0.3 2,-0.6 -0.681 39.1-158.1 -78.4 122.1 34.1 17.1 28.6 59 59 X N E -ce 40 73A 3 13,-0.6 15,-2.7 -2,-0.5 2,-0.5 -0.921 11.7-177.5-105.6 116.7 33.2 18.8 31.9 60 60 X V E -ce 41 74A 0 -20,-2.7 -18,-2.4 -2,-0.6 2,-0.5 -0.959 7.6-160.6-118.7 126.7 30.4 21.3 31.6 61 61 X V E -ce 42 75A 0 13,-2.7 15,-2.2 -2,-0.5 2,-0.6 -0.911 7.6-148.4-112.0 130.8 29.2 23.4 34.6 62 62 X L E +ce 43 76A 22 -20,-2.7 -18,-1.4 -2,-0.5 2,-0.3 -0.863 38.2 139.4 -97.4 120.9 25.9 25.1 34.8 63 63 X T - 0 0 16 13,-1.6 -2,-0.0 -2,-0.6 -20,-0.0 -0.965 56.7-133.7-151.9 161.9 26.0 28.3 36.8 64 64 X S S S+ 0 0 109 -2,-0.3 2,-0.8 14,-0.0 13,-0.1 0.564 76.1 109.9 -88.1 -13.5 24.7 31.9 36.9 65 65 X D > - 0 0 72 1,-0.2 3,-1.3 2,-0.1 -2,-0.1 -0.491 46.3-174.3 -75.3 107.0 28.2 33.2 37.7 66 66 X T T 3 S+ 0 0 124 -2,-0.8 -1,-0.2 1,-0.3 9,-0.0 0.541 82.9 67.1 -79.3 -6.5 29.4 35.0 34.6 67 67 X S T 3 S+ 0 0 104 -3,-0.0 -1,-0.3 2,-0.0 2,-0.2 0.670 76.8 117.7 -73.6 -18.9 32.8 35.4 36.3 68 68 X F < + 0 0 27 -3,-1.3 2,-0.2 1,-0.1 7,-0.1 -0.279 25.5 145.5 -66.3 119.3 33.1 31.6 36.0 69 69 X N + 0 0 135 -2,-0.2 2,-0.4 5,-0.1 5,-0.1 -0.662 17.6 175.2-153.3 97.7 36.1 30.6 33.8 70 70 X V > - 0 0 44 3,-0.2 3,-2.5 -2,-0.2 2,-0.3 -0.872 37.3-109.9-117.1 131.3 37.9 27.4 34.9 71 71 X E T 3 S+ 0 0 170 -2,-0.4 3,-0.1 1,-0.3 -2,-0.0 -0.391 106.9 15.4 -63.1 115.7 40.7 25.7 33.0 72 72 X G T 3 S+ 0 0 48 -2,-0.3 -13,-0.6 1,-0.3 2,-0.4 0.369 107.7 103.2 102.6 -2.4 39.3 22.5 31.5 73 73 X V E < -e 59 0A 15 -3,-2.5 2,-0.4 -15,-0.1 -1,-0.3 -0.937 59.1-147.2-116.3 133.3 35.6 23.4 32.1 74 74 X D E -e 60 0A 61 -15,-2.7 -13,-2.7 -2,-0.4 2,-0.4 -0.828 21.6-146.4 -84.4 136.4 33.0 24.5 29.6 75 75 X V E +e 61 0A 47 -2,-0.4 2,-0.3 -15,-0.2 -13,-0.2 -0.873 19.0 177.1-102.5 136.0 30.5 27.0 31.1 76 76 X I E -e 62 0A 18 -15,-2.2 -13,-1.6 -2,-0.4 3,-0.1 -0.873 14.5-161.2-126.2 171.7 26.9 27.2 30.2 77 77 X H + 0 0 83 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.468 66.9 45.7-138.5 -14.6 24.3 29.5 31.8 78 78 X S S > S- 0 0 50 1,-0.1 3,-1.2 -14,-0.0 4,-0.3 -0.967 75.0-122.1-128.5 155.2 20.9 28.1 31.0 79 79 X I G > S+ 0 0 38 -2,-0.3 3,-2.3 1,-0.2 4,-0.3 0.875 109.9 67.3 -47.1 -41.3 19.3 24.6 31.0 80 80 X E G > S+ 0 0 127 1,-0.3 3,-0.6 2,-0.2 4,-0.3 0.668 85.6 67.3 -69.0 -18.5 18.6 25.1 27.3 81 81 X D G X> S+ 0 0 57 -3,-1.2 4,-1.2 1,-0.2 3,-1.1 0.735 84.1 76.7 -66.3 -23.3 22.3 25.1 26.4 82 82 X I G <4 S+ 0 0 3 -3,-2.3 -1,-0.2 -4,-0.3 -2,-0.2 0.881 87.9 56.3 -58.0 -38.4 22.3 21.4 27.4 83 83 X Y G <4 S+ 0 0 97 -3,-0.6 -1,-0.3 -4,-0.3 -2,-0.2 0.655 99.4 60.8 -77.8 -17.1 20.6 20.3 24.2 84 84 X Q T <4 S+ 0 0 131 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.2 0.978 80.0 98.8 -60.0 -61.6 23.2 21.9 22.0 85 85 X L S < S- 0 0 21 -4,-1.2 2,-0.2 1,-0.1 4,-0.1 0.133 72.2-131.8 -37.6 139.6 26.1 19.8 23.4 86 86 X P + 0 0 90 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.523 58.3 16.5 -92.1 161.8 26.9 16.9 21.1 87 87 X G S S- 0 0 57 -2,-0.2 2,-0.8 -49,-0.1 -49,-0.1 -0.329 111.6 -16.2 83.4-159.4 27.4 13.2 21.8 88 88 X H - 0 0 40 -51,-0.2 -49,-2.0 -2,-0.1 2,-0.5 -0.739 67.0-167.1 -89.3 109.2 26.4 11.3 24.9 89 89 X V E -ad 2 39A 4 -88,-2.8 -86,-3.0 -2,-0.8 2,-0.6 -0.857 4.9-158.5-101.4 125.4 25.7 13.8 27.6 90 90 X F E -ad 3 40A 1 -51,-3.4 -49,-2.9 -2,-0.5 2,-0.5 -0.926 14.0-140.0-103.0 117.1 25.4 12.7 31.2 91 91 X I E -ad 4 41A 0 -88,-3.5 -86,-2.9 -2,-0.6 -49,-0.2 -0.703 25.8-176.7 -70.3 122.0 23.5 14.9 33.7 92 92 X F - 0 0 36 -51,-3.0 -50,-0.2 -2,-0.5 2,-0.2 0.338 30.8-143.0-122.4 -3.2 25.7 14.4 36.7 93 93 X G - 0 0 3 -52,-0.5 -50,-2.1 1,-0.2 -1,-0.4 -0.431 54.3-167.9 123.1 161.8 24.1 16.3 39.5 94 94 X G > - 0 0 12 -52,-0.2 4,-2.9 -2,-0.2 5,-0.3 0.227 56.7 -96.0-115.3-140.2 23.1 17.8 41.8 95 95 X Q H > S+ 0 0 55 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.886 123.0 49.0 -54.6 -44.3 19.6 17.9 43.3 96 96 X T H > S+ 0 0 87 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.900 113.5 46.5 -67.3 -38.8 18.7 21.0 41.3 97 97 X L H > S+ 0 0 1 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.918 112.4 48.8 -68.3 -46.5 19.9 19.6 38.0 98 98 X F H X S+ 0 0 7 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.944 111.6 50.5 -57.6 -46.6 18.2 16.2 38.5 99 99 X E H < S+ 0 0 99 -4,-2.5 4,-0.3 -5,-0.3 -1,-0.2 0.860 115.2 44.1 -61.1 -33.6 15.0 17.9 39.4 100 100 X E H < S+ 0 0 90 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.817 122.9 33.8 -80.6 -29.8 15.3 20.1 36.3 101 101 X M H >X S+ 0 0 0 -4,-2.2 3,-2.8 1,-0.1 4,-1.4 0.620 88.0 91.9-103.7 -16.5 16.3 17.3 33.9 102 102 X I T 3< S+ 0 0 14 -4,-2.3 -1,-0.1 1,-0.3 -3,-0.1 0.785 90.9 47.0 -62.2 -29.8 14.5 14.2 35.0 103 103 X D T 34 S+ 0 0 119 -4,-0.3 -1,-0.3 -5,-0.2 -2,-0.1 0.377 116.1 47.5 -85.8 3.6 11.5 14.8 32.8 104 104 X K T <4 S+ 0 0 113 -3,-2.8 -2,-0.2 3,-0.0 -1,-0.2 0.607 86.4 94.6-121.3 -21.8 13.7 15.5 29.8 105 105 X V < - 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