==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 21-FEB-13 3ZOI . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR P.J.RUTLEDGE,I.J.CLIFTON,W.GE . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14768.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 219 66.6 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 . 57 17.3 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 . 32 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 24.0 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 1 0 2 0 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 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 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 0 182 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -46.3 -14.5 46.8 -1.7 2 4 A V - 0 0 64 234,-0.0 236,-0.1 236,-0.0 2,-0.1 -0.980 360.0-130.0-116.3 130.9 -10.9 45.8 -2.7 3 5 A S - 0 0 66 -2,-0.4 236,-1.8 234,-0.3 2,-0.3 -0.416 23.6-104.0 -83.1 150.5 -10.4 44.5 -6.3 4 6 A K B -a 239 0A 136 234,-0.2 2,-0.2 -2,-0.1 236,-0.2 -0.515 34.1-125.5 -68.7 131.3 -8.5 41.3 -7.2 5 7 A A - 0 0 3 234,-3.5 2,-0.8 -2,-0.3 236,-0.3 -0.531 25.5-108.5 -77.2 149.4 -5.0 41.7 -8.6 6 8 A N + 0 0 101 -2,-0.2 33,-0.4 234,-0.1 31,-0.3 -0.699 48.6 165.2 -75.4 103.5 -4.2 40.2 -11.9 7 9 A V - 0 0 12 -2,-0.8 33,-0.2 31,-0.1 2,-0.1 -0.880 23.1-152.0-126.6 98.2 -2.0 37.3 -10.9 8 10 A P - 0 0 45 0, 0.0 33,-3.0 0, 0.0 2,-0.6 -0.369 12.0-128.0 -69.5 150.6 -1.6 34.9 -13.8 9 11 A K E -f 41 0B 92 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.889 29.3-166.0 -94.7 118.8 -0.9 31.2 -13.4 10 12 A I E -f 42 0B 0 31,-3.3 33,-2.7 -2,-0.6 2,-0.9 -0.961 19.9-135.9-115.5 123.8 2.1 30.3 -15.6 11 13 A D E +f 43 0B 67 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.701 25.2 179.5 -77.1 109.8 3.0 26.8 -16.4 12 14 A V > + 0 0 0 31,-2.1 3,-2.2 -2,-0.9 4,-0.3 0.415 47.7 108.1 -95.3 6.1 6.7 26.9 -15.9 13 15 A S G > + 0 0 54 30,-0.4 3,-1.7 1,-0.3 4,-0.3 0.810 69.8 63.8 -58.8 -31.5 7.4 23.2 -16.8 14 16 A P G > S+ 0 0 34 0, 0.0 3,-1.7 0, 0.0 5,-0.3 0.811 88.7 71.1 -62.7 -20.4 9.0 24.1 -20.1 15 17 A L G < S+ 0 0 1 -3,-2.2 -2,-0.2 1,-0.3 141,-0.1 0.666 94.0 54.7 -70.8 -16.3 11.8 25.9 -18.1 16 18 A F G < S+ 0 0 104 -3,-1.7 -1,-0.3 -4,-0.3 2,-0.1 0.530 108.3 57.2 -84.0 -10.8 13.1 22.5 -16.9 17 19 A G S < S- 0 0 32 -3,-1.7 6,-0.0 -4,-0.3 0, 0.0 -0.226 87.6-102.5-116.1-160.7 13.5 21.1 -20.5 18 20 A D S S+ 0 0 143 -2,-0.1 2,-1.0 4,-0.0 3,-0.1 0.074 72.8 115.2-121.1 14.5 15.1 21.7 -23.8 19 21 A D > - 0 0 91 -5,-0.3 4,-2.4 1,-0.2 5,-0.1 -0.792 42.6-173.4 -88.8 98.6 12.3 23.1 -26.0 20 22 A Q H > S+ 0 0 102 -2,-1.0 4,-2.0 1,-0.2 -1,-0.2 0.871 80.8 50.7 -67.0 -38.1 13.7 26.6 -26.6 21 23 A A H > S+ 0 0 52 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.923 110.9 48.4 -63.9 -40.9 10.6 27.9 -28.4 22 24 A A H > S+ 0 0 14 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.888 109.3 54.7 -65.2 -43.2 8.4 26.7 -25.6 23 25 A K H X S+ 0 0 2 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.894 105.9 51.9 -57.7 -39.2 10.8 28.4 -23.1 24 26 A M H X S+ 0 0 106 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.889 105.3 54.7 -66.8 -33.0 10.4 31.7 -24.9 25 27 A R H X S+ 0 0 155 -4,-1.9 4,-1.4 2,-0.2 -1,-0.2 0.872 110.6 46.1 -67.6 -36.6 6.6 31.5 -24.7 26 28 A V H X S+ 0 0 4 -4,-1.8 4,-2.0 2,-0.2 3,-0.3 0.942 109.0 55.6 -64.4 -45.5 7.0 31.1 -20.9 27 29 A A H X S+ 0 0 2 -4,-2.4 4,-2.9 1,-0.3 -2,-0.2 0.896 103.9 54.8 -55.7 -42.9 9.5 34.0 -20.8 28 30 A Q H X S+ 0 0 114 -4,-2.4 4,-2.8 1,-0.2 -1,-0.3 0.898 107.0 50.3 -56.8 -44.2 6.9 36.2 -22.6 29 31 A Q H X S+ 0 0 70 -4,-1.4 4,-2.3 -3,-0.3 -1,-0.2 0.878 110.2 49.3 -63.4 -35.9 4.3 35.4 -19.8 30 32 A I H X S+ 0 0 0 -4,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.894 111.1 50.5 -67.7 -41.7 6.9 36.3 -17.1 31 33 A D H X S+ 0 0 16 -4,-2.9 4,-1.9 2,-0.2 -2,-0.2 0.950 112.0 48.1 -59.0 -48.2 7.6 39.6 -19.0 32 34 A A H X S+ 0 0 40 -4,-2.8 4,-1.2 1,-0.2 -2,-0.2 0.928 115.0 43.4 -56.6 -53.9 3.9 40.3 -19.1 33 35 A A H <>S+ 0 0 3 -4,-2.3 5,-2.5 1,-0.2 6,-0.4 0.910 113.4 52.1 -62.7 -40.4 3.3 39.5 -15.4 34 36 A S H <5S+ 0 0 4 -4,-2.9 230,-0.5 1,-0.2 -1,-0.2 0.773 111.8 46.3 -67.8 -32.0 6.5 41.4 -14.4 35 37 A R H <5S+ 0 0 136 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.665 118.0 44.6 -82.7 -20.1 5.4 44.6 -16.3 36 38 A D T <5S- 0 0 98 -4,-1.2 -3,-0.1 -3,-0.4 -2,-0.1 0.621 136.6 -21.8 -93.3-111.2 1.8 44.5 -15.0 37 39 A T T 5S- 0 0 11 -31,-0.3 -3,-0.2 2,-0.2 -4,-0.1 0.685 82.7-123.4 -79.4 -17.4 1.2 43.8 -11.2 38 40 A G S + 0 0 93 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 -0.591 38.0 167.8 -79.6 86.8 5.5 18.4 -3.5 49 51 A V H > + 0 0 15 -2,-1.7 4,-2.6 2,-0.2 -1,-0.2 0.788 69.5 59.7 -75.0 -28.6 4.0 21.4 -1.6 50 52 A Q H > S+ 0 0 126 2,-0.2 4,-2.5 -3,-0.2 -1,-0.2 0.954 108.3 46.6 -67.6 -39.9 1.5 19.4 0.4 51 53 A R H > S+ 0 0 115 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.906 110.0 52.8 -65.1 -46.0 4.4 17.4 1.9 52 54 A L H X S+ 0 0 1 -4,-1.8 4,-2.3 2,-0.2 5,-0.2 0.945 111.0 48.9 -48.4 -52.9 6.3 20.7 2.6 53 55 A S H X S+ 0 0 27 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.931 112.6 47.1 -55.2 -42.3 3.2 21.9 4.4 54 56 A Q H X S+ 0 0 76 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.916 113.1 45.9 -67.2 -46.5 2.8 18.8 6.4 55 57 A K H X S+ 0 0 65 -4,-2.8 4,-1.6 2,-0.2 -1,-0.2 0.852 114.5 50.1 -61.5 -41.6 6.5 18.6 7.5 56 58 A T H X S+ 0 0 1 -4,-2.3 4,-3.1 -5,-0.3 5,-0.2 0.930 110.2 49.5 -67.2 -41.1 6.5 22.3 8.4 57 59 A K H X S+ 0 0 109 -4,-2.5 4,-2.6 -5,-0.2 5,-0.2 0.930 107.6 54.2 -60.8 -47.8 3.3 21.9 10.4 58 60 A E H X S+ 0 0 94 -4,-2.6 4,-0.8 1,-0.2 -1,-0.2 0.885 113.3 44.1 -54.7 -44.5 4.8 18.9 12.3 59 61 A F H >X S+ 0 0 3 -4,-1.6 4,-2.2 2,-0.2 3,-0.8 0.951 113.8 46.8 -61.9 -58.1 7.8 21.1 13.2 60 62 A H H 3< S+ 0 0 4 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.874 114.6 47.8 -57.8 -37.9 5.9 24.3 14.2 61 63 A M H 3< S+ 0 0 91 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.677 117.8 39.8 -82.3 -13.2 3.4 22.4 16.3 62 64 A S H << S+ 0 0 60 -3,-0.8 -2,-0.2 -4,-0.8 -1,-0.2 0.605 84.4 106.1-109.0 -14.5 6.0 20.3 18.2 63 65 A I < - 0 0 12 -4,-2.2 70,-0.0 -5,-0.1 -4,-0.0 -0.401 61.3-143.5 -63.8 140.3 8.8 22.8 18.8 64 66 A T > - 0 0 50 1,-0.1 4,-2.3 -2,-0.1 5,-0.2 -0.655 22.9-108.8-102.9 166.1 8.9 23.8 22.5 65 67 A P H > S+ 0 0 96 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.887 120.4 55.0 -57.2 -37.5 9.7 27.1 24.2 66 68 A E H > S+ 0 0 120 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.930 109.2 47.6 -59.9 -50.7 13.0 25.6 25.5 67 69 A E H > S+ 0 0 11 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.903 106.8 57.1 -57.5 -40.3 14.0 24.6 21.9 68 70 A K H < S+ 0 0 29 -4,-2.3 4,-0.5 1,-0.2 20,-0.2 0.895 108.4 44.7 -63.5 -45.5 13.2 28.0 20.5 69 71 A W H >< S+ 0 0 132 -4,-2.0 3,-0.9 1,-0.2 -1,-0.2 0.907 112.0 54.7 -59.6 -41.2 15.6 29.8 23.0 70 72 A D H 3< S+ 0 0 107 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.798 119.0 33.1 -63.8 -29.3 18.2 27.1 22.1 71 73 A L T 3< S+ 0 0 12 -4,-1.9 17,-2.1 -5,-0.1 -1,-0.3 0.340 92.8 134.6-101.2 -0.8 17.9 27.9 18.4 72 74 A A B < -h 88 0B 0 -3,-0.9 17,-0.2 -4,-0.5 11,-0.1 -0.190 54.2-120.3 -66.5 142.5 17.1 31.6 18.7 73 75 A I >> - 0 0 2 15,-2.4 3,-2.0 12,-0.1 4,-1.7 -0.264 38.2 -94.8 -67.0 162.9 18.8 34.3 16.6 74 76 A R T 34 S+ 0 0 108 9,-3.2 10,-0.1 6,-0.4 6,-0.1 0.782 120.2 67.3 -49.5 -42.2 20.8 37.0 18.2 75 77 A A T 34 S+ 0 0 61 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.772 116.6 28.3 -57.0 -20.3 17.9 39.5 18.3 76 78 A Y T <4 S+ 0 0 42 -3,-2.0 2,-0.4 1,-0.2 -2,-0.2 0.643 128.7 38.8-110.0 -20.1 16.2 37.2 20.9 77 79 A N >< - 0 0 20 -4,-1.7 3,-2.0 3,-0.1 -1,-0.2 -0.883 59.9-163.9-143.8 100.1 19.2 35.5 22.5 78 80 A K T 3 S+ 0 0 179 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.631 87.6 68.5 -58.2 -22.8 22.4 37.5 23.1 79 81 A E T 3 S+ 0 0 167 1,-0.2 2,-0.8 2,-0.1 -1,-0.3 0.661 87.3 69.3 -70.8 -16.9 24.4 34.3 23.6 80 82 A H X + 0 0 37 -3,-2.0 3,-2.0 1,-0.2 -6,-0.4 -0.426 57.1 158.6-106.1 64.0 24.1 33.5 19.9 81 83 A Q T 3 S+ 0 0 101 -2,-0.8 -1,-0.2 1,-0.3 -7,-0.1 0.781 71.5 53.9 -61.9 -29.3 26.3 36.3 18.4 82 84 A D T 3 S+ 0 0 140 -3,-0.2 2,-1.4 1,-0.2 3,-0.3 0.618 88.7 86.0 -79.7 -12.3 26.9 34.4 15.1 83 85 A Q < + 0 0 20 -3,-2.0 -9,-3.2 1,-0.2 -8,-0.3 -0.630 39.1 136.1 -97.0 85.9 23.2 33.9 14.4 84 86 A V S S+ 0 0 72 -2,-1.4 -1,-0.2 -11,-0.2 -9,-0.2 0.887 86.6 8.4 -90.3 -45.8 22.1 37.0 12.7 85 87 A R S S+ 0 0 15 -3,-0.3 2,-0.4 1,-0.1 17,-0.1 0.849 113.8 69.1-100.0 -50.1 20.0 35.2 10.0 86 88 A A S S+ 0 0 0 -4,-0.2 2,-0.3 -14,-0.1 17,-0.2 -0.689 80.2 36.1 -87.9 134.9 19.7 31.5 10.7 87 89 A G E S- I 0 102B 0 15,-2.1 15,-2.5 -2,-0.4 2,-0.3 -0.886 91.8 -18.0 128.9-159.7 17.6 30.1 13.6 88 90 A Y E -hI 72 101B 0 -17,-2.1 -15,-2.4 -2,-0.3 2,-0.6 -0.630 39.4-159.5 -94.0 134.9 14.5 30.7 15.4 89 91 A Y E - I 0 100B 27 11,-3.3 11,-2.0 -2,-0.3 2,-0.1 -0.940 27.8-139.9-110.4 108.6 12.6 34.0 15.5 90 92 A L - 0 0 15 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.318 0.6-129.9 -78.0 148.9 10.3 34.0 18.5 91 93 A S - 0 0 29 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.371 12.7-143.2 -73.0 162.6 6.8 35.3 19.0 92 94 A I B >> -O 96 0C 80 4,-2.7 3,-3.0 -2,-0.1 4,-2.8 -0.806 21.7-133.9-131.5 88.6 6.0 37.6 21.9 93 95 A P T 34 S+ 0 0 117 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.132 92.6 21.4 -48.7 134.2 2.5 36.6 23.2 94 96 A G T 34 S+ 0 0 43 1,-0.1 102,-0.3 100,-0.0 103,-0.1 0.217 135.9 38.6 90.9 -14.6 0.4 39.8 23.7 95 97 A K T <4 S+ 0 0 139 -3,-3.0 2,-0.4 1,-0.3 -1,-0.1 0.632 117.0 24.3-131.5 -43.3 2.7 41.7 21.3 96 98 A K B < -O 92 0C 31 -4,-2.8 -4,-2.7 1,-0.1 -1,-0.3 -0.966 51.5-175.4-141.4 123.3 3.9 39.9 18.3 97 99 A A + 0 0 8 -2,-0.4 -6,-0.1 100,-0.2 -1,-0.1 0.881 56.5 83.7 -88.8 -44.9 2.1 36.9 16.8 98 100 A V + 0 0 26 99,-0.1 2,-0.3 89,-0.1 89,-0.2 -0.289 48.8 173.2 -66.7 145.2 4.4 35.7 14.0 99 101 A E E + J 0 186B 8 87,-1.6 87,-3.4 -8,-0.1 2,-0.3 -0.961 6.2 170.2-146.2 159.8 7.3 33.3 14.6 100 102 A S E -IJ 89 185B 4 -11,-2.0 -11,-3.3 -2,-0.3 2,-0.4 -0.974 30.6-127.4-164.9 166.1 9.6 31.5 12.2 101 103 A F E -IJ 88 184B 0 83,-1.4 83,-2.6 -2,-0.3 2,-0.4 -0.997 24.9-164.5-128.0 122.6 12.6 29.4 11.5 102 104 A C E +IJ 87 183B 4 -15,-2.5 -15,-2.1 -2,-0.4 2,-0.3 -0.892 7.9 179.0-113.3 138.6 15.2 30.5 8.9 103 105 A Y E - 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0 0 152 -3,-0.8 -3,-0.2 -4,-0.4 -2,-0.1 0.856 36.4-176.7 57.2 39.7 33.5 35.2 8.7 119 121 A T > < - 0 0 15 -5,-2.4 3,-1.5 -6,-0.1 -1,-0.2 -0.471 33.3-100.6 -68.9 134.6 32.0 37.0 5.7 120 122 A P T 3 S+ 0 0 67 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.231 105.1 26.1 -55.1 148.5 28.7 38.8 6.7 121 123 A T T 3 S+ 0 0 19 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.201 97.2 105.4 79.6 -9.3 25.5 37.1 5.8 122 124 A H < + 0 0 13 -3,-1.5 2,-0.3 -8,-0.2 -1,-0.2 -0.889 43.9 157.6 -98.4 130.2 27.1 33.6 5.8 123 125 A E - 0 0 16 -2,-0.5 2,-0.6 -18,-0.1 -15,-0.1 -0.982 44.1-110.9-146.5 152.5 26.2 31.4 8.8 124 126 A V - 0 0 59 -2,-0.3 -15,-0.1 -9,-0.1 -38,-0.1 -0.784 46.2-110.3 -82.6 126.9 26.2 27.8 9.6 125 127 A N - 0 0 15 -2,-0.6 2,-0.4 -17,-0.5 -22,-0.1 -0.129 24.1-144.5 -54.3 143.2 22.6 26.5 10.0 126 128 A V - 0 0 37 -55,-0.1 -39,-0.1 -3,-0.0 -1,-0.1 -0.896 19.3-170.4-107.7 144.0 21.3 25.5 13.5 127 129 A W - 0 0 38 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.960 23.6-108.3-132.3 150.3 18.9 22.6 13.8 128 130 A P - 0 0 14 0, 0.0 2,-0.2 0, 0.0 9,-0.1 -0.165 58.7 -71.5 -64.6 171.3 16.7 21.1 16.5 129 131 A D > - 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