==== 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 03-FEB-03 1OC1 . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR A.J.LONG,I.J.CLIFTON,P.L.ROACH,J.E.BALDWIN,C.J.SCHOFIELD, . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14878.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 225 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 17.0 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 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 1 0.3 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 . 28 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 24.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 0 1 1 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 0 PARALLEL BRIDGES PER LADDER . 2 2 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 3 A S 0 0 173 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 161.6 32.4 20.1 47.3 2 4 A V - 0 0 67 1,-0.1 236,-0.1 236,-0.0 234,-0.0 -0.647 360.0-124.1-101.0 135.1 32.7 21.8 43.9 3 5 A S - 0 0 76 -2,-0.3 236,-2.3 234,-0.3 2,-0.3 -0.338 26.0-115.9 -73.7 148.8 30.7 24.7 42.5 4 6 A K B -a 239 0A 130 234,-0.2 2,-0.2 226,-0.1 236,-0.2 -0.636 32.9-121.0 -76.1 132.7 28.8 24.4 39.2 5 7 A A - 0 0 1 234,-3.1 2,-0.9 -2,-0.3 236,-0.3 -0.556 23.3-110.0 -73.6 144.2 30.1 26.7 36.5 6 8 A N + 0 0 110 -2,-0.2 31,-0.4 234,-0.1 33,-0.4 -0.689 49.9 162.5 -71.5 106.0 27.8 29.4 34.9 7 9 A V - 0 0 8 -2,-0.9 33,-0.2 31,-0.1 234,-0.0 -0.863 23.9-154.4-128.2 95.6 27.4 28.0 31.5 8 10 A P - 0 0 54 0, 0.0 33,-2.7 0, 0.0 2,-0.6 -0.323 14.0-124.0 -73.7 152.5 24.4 29.6 29.9 9 11 A K E -f 41 0B 86 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.877 29.1-163.8 -94.0 119.6 22.3 28.0 27.1 10 12 A I E -f 42 0B 0 31,-3.5 33,-2.8 -2,-0.6 2,-1.0 -0.932 18.4-136.7-114.5 122.3 22.2 30.3 24.1 11 13 A D E +f 43 0B 67 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.667 25.4 179.6 -73.8 104.7 19.6 29.9 21.4 12 14 A V > + 0 0 0 31,-2.2 3,-1.8 -2,-1.0 4,-0.3 0.422 47.9 106.7 -90.9 1.2 21.8 30.4 18.4 13 15 A S G > S+ 0 0 52 30,-0.3 3,-2.1 1,-0.3 4,-0.5 0.849 71.0 64.2 -53.2 -36.1 19.2 29.9 15.7 14 16 A P G > S+ 0 0 35 0, 0.0 3,-1.3 0, 0.0 5,-0.3 0.821 89.3 69.5 -60.0 -24.1 19.0 33.7 14.9 15 17 A L G < S+ 0 0 1 -3,-1.8 -2,-0.2 1,-0.3 141,-0.1 0.616 96.7 53.0 -66.7 -14.7 22.7 33.5 13.7 16 18 A F G < S+ 0 0 105 -3,-2.1 -1,-0.3 -4,-0.3 -3,-0.1 0.581 110.1 54.6 -90.0 -13.8 21.5 31.4 10.7 17 19 A G S < S- 0 0 31 -3,-1.3 6,-0.0 -4,-0.5 0, 0.0 -0.176 87.2-103.2-109.7-160.2 18.9 34.0 9.6 18 20 A D S S+ 0 0 142 -2,-0.1 2,-1.1 4,-0.0 -3,-0.1 0.145 71.5 115.7-122.0 17.1 18.5 37.7 8.7 19 21 A D > - 0 0 94 -5,-0.3 4,-1.8 1,-0.2 -2,-0.1 -0.789 45.6-169.7 -89.9 100.9 16.9 39.4 11.8 20 22 A Q H > S+ 0 0 102 -2,-1.1 4,-2.2 1,-0.2 -1,-0.2 0.892 80.7 48.9 -65.3 -43.8 19.9 41.7 12.6 21 23 A A H > S+ 0 0 54 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.939 110.8 52.2 -62.5 -43.4 18.6 42.9 16.1 22 24 A A H > S+ 0 0 13 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.906 108.7 51.4 -60.2 -35.7 17.9 39.3 17.1 23 25 A K H X S+ 0 0 3 -4,-1.8 4,-2.7 1,-0.2 -1,-0.2 0.896 106.5 53.3 -67.5 -38.8 21.5 38.4 16.1 24 26 A M H X S+ 0 0 103 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.890 105.8 54.1 -62.2 -39.1 22.8 41.3 18.2 25 27 A R H X S+ 0 0 150 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.882 110.6 46.1 -64.1 -36.6 20.9 39.9 21.2 26 28 A V H X S+ 0 0 5 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.926 110.3 53.9 -66.3 -45.3 22.6 36.5 20.7 27 29 A A H X S+ 0 0 3 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.911 104.6 55.1 -58.1 -39.8 26.0 38.3 20.2 28 30 A Q H X S+ 0 0 114 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.925 107.5 49.0 -58.9 -42.2 25.4 40.0 23.6 29 31 A Q H X S+ 0 0 71 -4,-1.5 4,-2.4 2,-0.2 5,-0.2 0.889 110.8 50.8 -65.2 -39.4 24.9 36.6 25.3 30 32 A I H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.925 110.2 50.0 -63.4 -42.4 28.1 35.4 23.6 31 33 A D H X S+ 0 0 20 -4,-2.7 4,-1.7 -5,-0.2 -2,-0.2 0.958 111.2 48.3 -59.1 -48.7 30.0 38.4 24.9 32 34 A A H X S+ 0 0 44 -4,-2.5 4,-0.8 1,-0.2 3,-0.2 0.926 114.9 44.7 -61.0 -46.8 28.8 37.9 28.4 33 35 A A H ><>S+ 0 0 4 -4,-2.4 5,-2.1 1,-0.2 3,-0.8 0.915 111.8 53.3 -62.4 -40.3 29.7 34.2 28.5 34 36 A S H 3<5S+ 0 0 8 -4,-2.8 230,-0.5 1,-0.3 -1,-0.2 0.799 112.1 44.5 -69.0 -27.5 33.1 34.9 26.9 35 37 A R H 3<5S+ 0 0 143 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.527 118.0 46.0 -94.6 -8.7 33.9 37.4 29.5 36 38 A D T <<5S- 0 0 98 -4,-0.8 -3,-0.1 -3,-0.8 -2,-0.1 0.622 135.6 -21.8 -97.3-106.0 32.7 35.2 32.4 37 39 A T T 5S- 0 0 8 -31,-0.4 -3,-0.1 2,-0.2 3,-0.1 0.751 83.5-122.7 -75.9 -24.0 33.7 31.5 32.6 38 40 A G S + 0 0 94 -2,-0.3 4,-1.5 1,-0.2 -1,-0.1 -0.635 38.8 167.1 -80.1 87.9 21.3 15.8 14.3 49 51 A V H > + 0 0 13 -2,-1.6 4,-1.9 1,-0.2 5,-0.2 0.725 67.6 64.4 -81.7 -20.2 23.5 14.9 17.3 50 52 A Q H > S+ 0 0 149 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.908 107.7 43.9 -61.8 -42.4 21.7 11.6 18.1 51 53 A R H > S+ 0 0 124 2,-0.2 4,-2.9 1,-0.2 5,-0.4 0.907 110.4 55.6 -69.6 -41.0 22.9 10.3 14.7 52 54 A L H X S+ 0 0 1 -4,-1.5 4,-1.6 1,-0.2 -1,-0.2 0.908 113.1 41.1 -55.5 -43.2 26.4 11.8 15.3 53 55 A S H X S+ 0 0 29 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.872 115.7 51.4 -74.5 -38.1 26.7 9.8 18.6 54 56 A Q H X S+ 0 0 120 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.947 113.0 42.4 -64.8 -47.7 25.1 6.7 17.1 55 57 A K H X S+ 0 0 48 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.869 113.9 52.0 -74.5 -31.9 27.3 6.5 14.1 56 58 A T H X S+ 0 0 0 -4,-1.6 4,-2.6 -5,-0.4 -1,-0.2 0.888 108.1 52.3 -67.1 -42.9 30.4 7.3 16.0 57 59 A K H X S+ 0 0 125 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.912 107.0 52.6 -56.1 -49.4 29.6 4.6 18.6 58 60 A E H X S+ 0 0 107 -4,-2.0 4,-1.1 1,-0.2 -2,-0.2 0.915 112.7 46.0 -52.1 -49.4 29.2 2.0 15.7 59 61 A F H >X S+ 0 0 3 -4,-1.9 4,-2.0 1,-0.2 3,-0.5 0.947 114.5 44.8 -62.0 -52.5 32.7 3.0 14.4 60 62 A H H 3< S+ 0 0 4 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.888 115.9 46.9 -63.9 -39.8 34.4 2.9 17.8 61 63 A M H 3< S+ 0 0 91 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.657 118.4 39.6 -76.9 -19.6 32.9 -0.4 18.9 62 64 A S H << S+ 0 0 63 -4,-1.1 -2,-0.2 -3,-0.5 -1,-0.2 0.641 84.2 106.7-108.6 -18.6 33.5 -2.3 15.6 63 65 A I < - 0 0 13 -4,-2.0 70,-0.0 -5,-0.2 -4,-0.0 -0.362 60.5-143.8 -63.7 139.3 37.0 -1.1 14.5 64 66 A T > - 0 0 51 1,-0.1 4,-2.2 -2,-0.0 3,-0.2 -0.594 24.1-105.3-106.1 162.5 39.7 -3.9 15.1 65 67 A P H > S+ 0 0 95 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.878 121.4 55.0 -52.9 -40.9 43.4 -3.7 16.2 66 68 A E H > S+ 0 0 120 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.888 107.6 47.1 -60.4 -44.0 44.4 -4.4 12.7 67 69 A E H > S+ 0 0 12 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.888 108.6 56.9 -69.4 -32.6 42.4 -1.5 11.3 68 70 A K H X S+ 0 0 31 -4,-2.2 4,-0.6 1,-0.2 3,-0.3 0.921 107.0 46.9 -65.3 -44.6 43.8 0.8 13.9 69 71 A W H >< S+ 0 0 130 -4,-2.0 3,-1.0 1,-0.2 -1,-0.2 0.922 110.6 54.2 -59.4 -43.7 47.4 0.1 12.9 70 72 A D H 3< S+ 0 0 107 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.789 117.7 34.9 -63.8 -25.4 46.4 0.6 9.3 71 73 A L H 3< S+ 0 0 11 -4,-1.6 17,-2.2 -3,-0.3 -1,-0.3 0.348 91.6 135.5-103.9 2.9 45.0 4.1 10.1 72 74 A A B << -h 88 0B 0 -3,-1.0 17,-0.2 -4,-0.6 11,-0.1 -0.244 54.5-123.4 -65.1 138.7 47.5 5.0 12.8 73 75 A I >> - 0 0 3 15,-2.1 3,-1.8 12,-0.1 4,-1.5 -0.219 39.4 -95.4 -62.4 165.5 49.2 8.4 13.0 74 76 A R T 34 S+ 0 0 110 9,-2.7 10,-0.1 6,-0.4 6,-0.1 0.731 120.2 68.8 -65.8 -26.1 52.9 8.4 12.9 75 77 A A T 34 S+ 0 0 58 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.780 115.9 28.7 -60.2 -25.9 53.3 8.5 16.7 76 78 A Y T <4 S+ 0 0 42 -3,-1.8 2,-0.3 1,-0.3 -2,-0.2 0.623 131.6 34.3-106.3 -16.6 51.9 4.9 16.7 77 79 A N >< - 0 0 24 -4,-1.5 3,-1.8 3,-0.1 -1,-0.3 -0.874 59.0-163.2-147.7 102.7 53.1 3.7 13.3 78 80 A K T 3 S+ 0 0 75 -2,-0.3 3,-0.3 1,-0.3 -4,-0.1 0.593 88.2 69.4 -67.4 -14.3 56.4 4.9 11.8 79 81 A E T 3 S+ 0 0 173 1,-0.2 2,-0.8 2,-0.1 -1,-0.3 0.680 89.4 68.6 -66.9 -19.6 55.4 3.8 8.2 80 82 A H X + 0 0 36 -3,-1.8 3,-2.0 1,-0.2 -6,-0.4 -0.351 57.2 154.7-105.4 54.9 52.9 6.7 8.2 81 83 A Q T 3 S+ 0 0 100 -2,-0.8 -1,-0.2 -3,-0.3 -7,-0.1 0.735 70.0 54.7 -59.4 -25.6 55.2 9.7 8.1 82 84 A D T 3 S+ 0 0 142 -3,-0.2 2,-1.1 1,-0.2 3,-0.3 0.511 88.2 87.3 -83.4 -5.4 52.6 12.1 6.5 83 85 A Q < + 0 0 20 -3,-2.0 -9,-2.7 1,-0.2 -8,-0.3 -0.686 39.0 136.0-101.6 81.7 50.0 11.4 9.2 84 86 A V S S+ 0 0 72 -2,-1.1 -1,-0.2 -11,-0.2 -9,-0.1 0.849 87.7 9.0 -86.3 -40.1 50.8 14.0 12.0 85 87 A R S S+ 0 0 13 -3,-0.3 2,-0.4 1,-0.1 17,-0.1 0.837 113.6 70.9-111.8 -51.0 47.2 15.0 12.6 86 88 A A S S+ 0 0 0 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.635 78.8 35.0 -87.1 127.9 44.8 12.7 10.7 87 89 A G E S- I 0 102B 0 15,-1.8 15,-2.7 -2,-0.4 2,-0.4 -0.904 91.4 -19.6 140.0-153.3 44.1 9.1 11.6 88 90 A Y E -hI 72 101B 0 -17,-2.2 -15,-2.1 -2,-0.3 2,-0.6 -0.687 38.4-159.7 -97.1 134.2 43.8 6.8 14.6 89 91 A Y E - I 0 100B 30 11,-3.0 11,-2.1 -2,-0.4 2,-0.1 -0.949 29.6-139.7-111.5 105.6 45.3 7.6 18.0 90 92 A L - 0 0 15 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.315 2.0-129.5 -76.5 148.0 45.5 4.2 19.7 91 93 A S - 0 0 28 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.373 14.8-143.5 -73.2 163.9 44.8 3.2 23.3 92 94 A I B >> -O 96 0C 79 4,-2.4 4,-2.7 6,-0.1 3,-2.7 -0.832 21.8-129.6-131.6 94.3 47.5 1.2 25.1 93 95 A P T 34 S+ 0 0 119 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.171 94.3 19.0 -49.7 130.2 45.7 -1.4 27.4 94 96 A G T 34 S+ 0 0 52 98,-0.1 102,-0.4 1,-0.1 101,-0.1 0.183 135.8 39.4 93.9 -13.5 47.1 -1.1 30.9 95 97 A K T <4 S+ 0 0 132 -3,-2.7 2,-0.4 1,-0.3 -1,-0.1 0.654 115.3 27.0-132.6 -48.5 48.6 2.4 30.3 96 98 A K B < -O 92 0C 29 -4,-2.7 -4,-2.4 1,-0.1 -1,-0.3 -0.986 49.5-177.3-137.4 121.5 46.4 4.7 28.2 97 99 A A + 0 0 6 -2,-0.4 -1,-0.1 -6,-0.2 -6,-0.1 0.880 57.0 87.1 -90.4 -40.1 42.6 4.4 28.1 98 100 A V + 0 0 24 110,-0.1 2,-0.3 89,-0.1 89,-0.2 -0.252 49.2 174.4 -68.3 143.4 41.7 7.1 25.6 99 101 A E E + J 0 186B 8 87,-1.7 87,-2.9 -8,-0.1 2,-0.3 -0.978 4.7 174.8-143.4 156.2 41.6 6.5 21.9 100 102 A S E -IJ 89 185B 3 -11,-2.1 -11,-3.0 -2,-0.3 2,-0.4 -0.968 28.0-136.4-158.1 164.6 40.5 8.6 19.0 101 103 A F E -IJ 88 184B 0 83,-1.3 83,-3.3 -2,-0.3 2,-0.4 -0.988 24.2-165.7-131.4 123.7 40.1 9.2 15.2 102 104 A C E +IJ 87 183B 5 -15,-2.7 -15,-1.8 -2,-0.4 2,-0.3 -0.894 8.2 177.0-112.3 136.1 40.9 12.6 13.7 103 105 A Y E - 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0 0 166 -3,-0.4 -3,-0.2 1,-0.2 -4,-0.1 0.905 36.3-174.2 55.2 42.7 53.3 19.8 1.0 119 121 A T > < - 0 0 14 -5,-2.7 3,-1.5 1,-0.1 -1,-0.2 -0.512 30.2-102.8 -68.5 133.1 52.3 22.7 3.2 120 122 A P T 3 S+ 0 0 53 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.209 102.9 26.9 -54.8 149.5 52.6 21.8 6.8 121 123 A T T 3 S+ 0 0 18 1,-0.2 2,-0.4 -3,-0.1 -2,-0.1 0.255 96.6 107.7 76.2 -2.5 49.4 20.9 8.8 122 124 A H < + 0 0 17 -3,-1.5 2,-0.3 -8,-0.2 -1,-0.2 -0.877 41.9 159.0-105.6 131.9 47.6 19.8 5.6 123 125 A E - 0 0 12 -2,-0.4 2,-0.5 -18,-0.1 -15,-0.1 -0.987 42.3-111.6-148.0 159.7 46.9 16.1 5.0 124 126 A V - 0 0 55 -2,-0.3 -15,-0.1 -42,-0.1 -38,-0.1 -0.760 45.3-113.8 -90.8 127.0 44.7 13.8 3.1 125 127 A N - 0 0 15 -17,-0.5 2,-0.3 -2,-0.5 -22,-0.1 -0.259 21.5-141.4 -58.2 147.6 42.3 12.0 5.4 126 128 A V - 0 0 37 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.876 19.5-169.5-107.8 148.8 42.6 8.2 5.9 127 129 A W - 0 0 43 -2,-0.3 3,-0.1 -24,-0.0 2,-0.0 -0.949 22.4-111.1-137.7 148.0 39.5 6.1 6.2 128 130 A P - 0 0 16 0, 0.0 2,-0.1 0, 0.0 9,-0.1 -0.286 58.4 -67.5 -74.7 173.0 38.7 2.6 7.1 129 131 A D >> - 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