==== 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 01-JUN-04 1W04 . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR A.J.LONG,I.J.CLIFTON,P.J.RUTLEDGE . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14714.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 217 66.0 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 . 54 16.4 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 . 26 7.9 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 . 80 24.3 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 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 . 1 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 0 184 0, 0.0 2,-0.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 3.4 -14.3 47.2 -2.1 2 4 A V - 0 0 67 236,-0.0 237,-0.1 1,-0.0 236,-0.1 -0.727 360.0-143.5-102.0 107.8 -10.7 45.6 -2.5 3 5 A S - 0 0 58 -2,-0.7 236,-2.1 234,-0.3 2,-0.3 -0.160 19.7-100.7 -78.7 152.3 -10.4 44.3 -6.0 4 6 A K B -a 239 0A 137 234,-0.2 2,-0.2 1,-0.1 236,-0.2 -0.549 36.7-125.8 -63.1 133.6 -8.5 41.1 -6.9 5 7 A A - 0 0 1 234,-2.8 2,-0.7 -2,-0.3 236,-0.3 -0.566 28.0-104.1 -75.0 147.3 -5.0 41.7 -8.4 6 8 A N + 0 0 98 -2,-0.2 33,-0.4 234,-0.1 31,-0.3 -0.639 50.8 164.4 -74.9 109.2 -4.2 40.2 -11.8 7 9 A V - 0 0 15 -2,-0.7 33,-0.2 31,-0.1 -1,-0.0 -0.804 22.4-154.4-130.4 91.8 -2.0 37.3 -10.9 8 10 A P - 0 0 45 0, 0.0 33,-2.7 0, 0.0 2,-0.6 -0.288 14.1-126.4 -68.7 154.6 -1.7 34.9 -13.8 9 11 A K E -f 41 0B 114 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.906 28.4-164.9 -99.0 116.7 -0.9 31.2 -13.4 10 12 A I E -f 42 0B 0 31,-3.0 33,-2.6 -2,-0.6 2,-0.9 -0.934 19.6-135.5-113.6 119.4 2.1 30.3 -15.6 11 13 A D E -f 43 0B 68 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.693 25.8-179.0 -70.9 104.8 3.0 26.7 -16.4 12 14 A V > + 0 0 0 31,-2.2 3,-2.0 -2,-0.9 4,-0.3 0.421 48.4 107.5 -89.0 1.1 6.7 26.9 -15.9 13 15 A S G > + 0 0 53 30,-0.4 3,-2.0 1,-0.3 4,-0.3 0.800 68.7 64.4 -57.1 -35.8 7.4 23.2 -16.8 14 16 A P G > S+ 0 0 35 0, 0.0 3,-1.7 0, 0.0 5,-0.3 0.796 89.1 70.8 -58.4 -24.2 9.1 24.1 -20.2 15 17 A L G < S+ 0 0 2 -3,-2.0 -2,-0.2 1,-0.3 141,-0.1 0.682 93.5 55.3 -67.1 -13.2 11.8 25.8 -18.2 16 18 A F G < S+ 0 0 107 -3,-2.0 -1,-0.3 -4,-0.3 2,-0.1 0.527 108.7 56.1 -87.6 -11.0 13.1 22.4 -17.0 17 19 A G S < S- 0 0 30 -3,-1.7 6,-0.0 -4,-0.3 0, 0.0 -0.243 86.7-103.1-115.0-158.1 13.5 21.1 -20.5 18 20 A D S S+ 0 0 146 -2,-0.1 2,-1.0 4,-0.0 3,-0.1 0.112 72.7 114.0-124.7 18.8 15.1 21.7 -23.9 19 21 A D > - 0 0 91 -5,-0.3 4,-2.1 1,-0.2 5,-0.1 -0.775 43.4-173.2 -95.2 100.1 12.3 23.1 -26.1 20 22 A Q H > S+ 0 0 100 -2,-1.0 4,-2.1 1,-0.2 -1,-0.2 0.887 80.4 53.3 -66.3 -39.1 13.7 26.6 -26.7 21 23 A A H > S+ 0 0 53 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.927 109.6 48.8 -59.3 -45.6 10.6 27.9 -28.5 22 24 A A H > S+ 0 0 16 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.875 108.9 53.6 -64.1 -40.4 8.4 26.7 -25.6 23 25 A K H X S+ 0 0 2 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.888 104.9 54.4 -59.9 -39.4 10.7 28.4 -23.1 24 26 A M H X S+ 0 0 104 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.896 105.5 53.2 -62.9 -37.2 10.4 31.7 -25.0 25 27 A R H X S+ 0 0 154 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.888 110.5 47.0 -68.1 -31.7 6.6 31.5 -24.7 26 28 A V H X S+ 0 0 4 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.928 109.2 54.8 -68.9 -44.0 7.0 31.1 -21.0 27 29 A A H X S+ 0 0 2 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.888 103.8 55.0 -57.4 -38.2 9.4 34.0 -20.9 28 30 A Q H X S+ 0 0 117 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.891 107.5 49.6 -62.5 -40.1 6.9 36.2 -22.6 29 31 A Q H X S+ 0 0 72 -4,-1.3 4,-2.4 2,-0.2 -1,-0.2 0.901 110.7 49.6 -64.3 -39.9 4.3 35.4 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.919 110.7 51.1 -62.5 -44.9 6.9 36.2 -17.2 31 33 A D H X S+ 0 0 15 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.950 110.8 48.5 -57.2 -49.3 7.7 39.5 -19.0 32 34 A A H X S+ 0 0 41 -4,-2.6 4,-0.9 1,-0.2 3,-0.2 0.933 114.2 44.4 -59.5 -48.2 4.0 40.4 -19.1 33 35 A A H ><>S+ 0 0 4 -4,-2.4 5,-2.4 1,-0.2 3,-0.6 0.899 111.8 53.1 -63.6 -37.3 3.4 39.6 -15.4 34 36 A S H 3<5S+ 0 0 6 -4,-2.6 230,-0.5 1,-0.3 -1,-0.2 0.778 111.9 45.6 -69.8 -29.6 6.6 41.4 -14.4 35 37 A R H 3<5S+ 0 0 144 -4,-1.8 -1,-0.3 -3,-0.2 -2,-0.2 0.549 117.8 45.3 -83.7 -18.8 5.4 44.5 -16.3 36 38 A D T <<5S- 0 0 94 -4,-0.9 -3,-0.1 -3,-0.6 -2,-0.1 0.533 135.7 -23.5 -96.0-111.4 1.8 44.4 -14.9 37 39 A T T 5S- 0 0 11 -31,-0.3 -3,-0.2 2,-0.2 -4,-0.1 0.707 82.3-122.6 -80.4 -17.4 1.3 43.7 -11.1 38 40 A G S + 0 0 95 -2,-0.4 4,-1.9 1,-0.2 5,-0.1 -0.638 36.1 169.9 -81.0 87.9 5.5 18.5 -3.5 49 51 A V H > S+ 0 0 14 -2,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.775 70.9 61.1 -74.6 -28.9 4.2 21.4 -1.6 50 52 A Q H > S+ 0 0 128 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.936 107.7 45.4 -62.3 -42.0 1.6 19.4 0.4 51 53 A R H > S+ 0 0 114 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.923 110.5 54.2 -67.3 -38.0 4.5 17.4 1.9 52 54 A L H X S+ 0 0 2 -4,-1.9 4,-2.4 1,-0.2 5,-0.2 0.943 110.5 47.5 -57.0 -46.4 6.4 20.6 2.5 53 55 A S H X S+ 0 0 26 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.901 112.5 48.1 -62.9 -43.0 3.4 21.9 4.4 54 56 A Q H X S+ 0 0 72 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.927 112.7 46.9 -65.8 -45.6 2.9 18.8 6.4 55 57 A K H X S+ 0 0 64 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.876 114.1 49.1 -64.9 -39.3 6.6 18.5 7.5 56 58 A T H X S+ 0 0 2 -4,-2.4 4,-2.9 -5,-0.3 -1,-0.2 0.897 109.6 50.9 -66.1 -44.0 6.6 22.2 8.4 57 59 A K H X S+ 0 0 112 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.928 107.6 53.3 -58.5 -46.1 3.4 21.9 10.4 58 60 A E H X S+ 0 0 96 -4,-2.4 4,-0.6 1,-0.2 -1,-0.2 0.899 113.0 45.3 -58.4 -39.4 4.9 18.9 12.3 59 61 A F H >X S+ 0 0 3 -4,-1.8 4,-2.3 1,-0.2 3,-1.1 0.961 113.9 46.6 -67.1 -54.5 8.0 21.1 13.2 60 62 A H H 3< S+ 0 0 4 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.826 114.8 46.7 -61.3 -34.0 6.0 24.2 14.2 61 63 A M H 3< S+ 0 0 92 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.537 117.3 41.7 -90.5 -8.8 3.6 22.3 16.4 62 64 A S H << S+ 0 0 58 -3,-1.1 -2,-0.2 -4,-0.6 -1,-0.2 0.648 83.8 104.9-108.3 -23.6 6.2 20.2 18.2 63 65 A I < - 0 0 11 -4,-2.3 70,-0.0 -5,-0.1 3,-0.0 -0.318 62.0-144.2 -59.2 138.9 9.0 22.7 18.9 64 66 A T > - 0 0 50 1,-0.1 4,-2.1 0, 0.0 5,-0.2 -0.645 23.8-107.9-105.1 163.7 9.0 23.7 22.5 65 67 A P H > S+ 0 0 93 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.896 120.6 56.1 -58.4 -38.5 9.8 27.0 24.2 66 68 A E H > S+ 0 0 123 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.937 108.2 47.4 -54.4 -49.6 13.1 25.5 25.5 67 69 A E H > S+ 0 0 11 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.870 106.4 58.2 -62.8 -35.9 14.2 24.6 21.9 68 70 A K H X S+ 0 0 28 -4,-2.1 4,-0.6 2,-0.2 20,-0.2 0.915 108.3 44.8 -64.3 -42.7 13.3 28.1 20.6 69 71 A W H >< S+ 0 0 135 -4,-1.9 3,-1.0 1,-0.2 -1,-0.2 0.932 112.0 53.2 -62.8 -42.8 15.7 29.8 23.1 70 72 A D H 3< S+ 0 0 104 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.807 118.9 35.0 -63.7 -27.9 18.3 27.2 22.2 71 73 A L H 3< S+ 0 0 14 -4,-1.8 17,-2.3 -5,-0.1 -1,-0.3 0.382 91.6 134.1-102.0 0.9 17.9 28.0 18.5 72 74 A A B << -h 88 0B 0 -3,-1.0 17,-0.2 -4,-0.6 11,-0.1 -0.193 54.5-121.4 -68.2 141.2 17.2 31.7 18.8 73 75 A I >> - 0 0 2 15,-2.3 3,-2.0 12,-0.1 4,-1.6 -0.229 38.9 -94.1 -63.3 163.9 18.9 34.3 16.7 74 76 A R T 34 S+ 0 0 101 9,-3.0 10,-0.1 6,-0.4 6,-0.1 0.775 120.5 67.6 -52.2 -35.2 20.9 37.1 18.3 75 77 A A T 34 S+ 0 0 59 8,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.771 115.7 28.1 -63.2 -23.5 18.0 39.5 18.4 76 78 A Y T <4 S+ 0 0 45 -3,-2.0 2,-0.4 1,-0.3 -2,-0.2 0.611 129.6 35.4-106.6 -21.7 16.3 37.2 20.9 77 79 A N >< - 0 0 23 -4,-1.6 3,-2.0 3,-0.1 -1,-0.3 -0.894 60.2-160.7-140.9 104.9 19.3 35.5 22.7 78 80 A K T 3 S+ 0 0 169 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.664 87.8 71.3 -62.8 -16.6 22.5 37.5 23.2 79 81 A E T 3 S+ 0 0 169 1,-0.2 2,-0.7 -6,-0.1 -1,-0.3 0.700 88.0 66.8 -71.5 -14.2 24.5 34.3 23.6 80 82 A H X + 0 0 37 -3,-2.0 3,-1.7 1,-0.2 -6,-0.4 -0.448 56.1 155.8-110.5 57.0 24.2 33.6 19.9 81 83 A Q T 3 S+ 0 0 93 -2,-0.7 -1,-0.2 -3,-0.3 -2,-0.1 0.759 71.4 55.6 -57.8 -24.4 26.2 36.4 18.4 82 84 A D T 3 S+ 0 0 126 -3,-0.2 2,-1.4 1,-0.2 3,-0.3 0.628 87.9 85.7 -81.8 -13.6 26.9 34.5 15.2 83 85 A Q < + 0 0 21 -3,-1.7 -9,-3.0 1,-0.2 -8,-0.4 -0.626 40.4 136.9 -94.6 78.8 23.2 33.9 14.5 84 86 A V S S+ 0 0 71 -2,-1.4 -9,-0.2 -11,-0.2 -1,-0.2 0.920 87.2 7.3 -79.7 -46.8 22.2 37.1 12.6 85 87 A R S S+ 0 0 16 -3,-0.3 2,-0.4 1,-0.1 17,-0.2 0.831 114.9 70.9-104.4 -48.7 20.1 35.3 10.0 86 88 A A S S+ 0 0 1 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.654 79.5 36.7 -94.6 131.3 19.8 31.6 10.8 87 89 A G E S- I 0 102B 0 15,-2.1 15,-2.6 -2,-0.4 2,-0.4 -0.914 91.2 -21.2 134.6-161.6 17.8 30.2 13.6 88 90 A Y E -hI 72 101B 0 -17,-2.3 -15,-2.3 -2,-0.3 2,-0.6 -0.722 39.0-158.3 -93.0 138.7 14.5 30.7 15.5 89 91 A Y E - I 0 100B 27 11,-3.1 11,-2.1 -2,-0.4 2,-0.1 -0.951 27.4-140.6-115.5 103.6 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 -0.374 0.2-131.1 -78.4 149.1 10.4 34.0 18.6 91 93 A S - 0 0 29 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.399 12.9-142.2 -75.1 168.5 6.9 35.2 19.1 92 94 A I B >> -O 96 0C 79 4,-2.4 3,-2.9 -2,-0.1 4,-2.8 -0.813 21.8-131.2-136.4 89.7 6.0 37.4 22.1 93 95 A P T 34 S+ 0 0 117 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.231 93.2 19.2 -50.4 137.8 2.6 36.5 23.3 94 96 A G T 34 S+ 0 0 42 1,-0.1 102,-0.3 100,-0.0 3,-0.1 0.159 135.9 39.9 87.3 -13.2 0.4 39.6 23.8 95 97 A K T <4 S+ 0 0 138 -3,-2.9 2,-0.4 1,-0.3 -1,-0.1 0.605 116.2 25.6-133.0 -40.8 2.7 41.6 21.5 96 98 A K B < -O 92 0C 31 -4,-2.8 -4,-2.4 1,-0.1 -1,-0.3 -0.984 51.2-175.4-146.3 119.0 4.0 39.7 18.4 97 99 A A + 0 0 9 -2,-0.4 -1,-0.1 100,-0.3 -6,-0.1 0.884 56.5 83.0 -87.2 -42.8 2.2 36.9 16.9 98 100 A V + 0 0 25 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.268 48.6 174.9 -71.8 146.1 4.4 35.6 14.1 99 101 A E E + J 0 186B 10 87,-1.9 87,-3.0 -8,-0.1 2,-0.3 -0.975 6.8 171.3-141.7 159.0 7.3 33.2 14.8 100 102 A S E -IJ 89 185B 4 -11,-2.1 -11,-3.1 -2,-0.3 2,-0.4 -0.988 29.9-130.9-162.6 166.9 9.6 31.5 12.3 101 103 A F E -IJ 88 184B 0 83,-1.4 83,-2.9 -2,-0.3 2,-0.4 -0.995 24.6-165.3-128.6 123.6 12.8 29.4 11.6 102 104 A C E +IJ 87 183B 5 -15,-2.6 -15,-2.1 -2,-0.4 2,-0.3 -0.904 7.7 179.0-111.9 139.2 15.3 30.5 8.9 103 105 A Y E - 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0 0 161 -3,-0.9 -3,-0.2 -4,-0.4 -2,-0.1 0.811 37.6-179.5 64.1 33.8 33.8 35.2 8.7 119 121 A T > < - 0 0 17 -5,-2.0 3,-1.5 1,-0.1 -1,-0.2 -0.396 34.5 -99.3 -65.2 134.4 32.3 37.1 5.7 120 122 A P T 3 S+ 0 0 55 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.156 104.0 27.7 -51.7 151.5 29.1 38.8 6.6 121 123 A T T 3 S+ 0 0 19 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.199 96.6 106.4 77.8 -8.9 25.7 37.2 5.7 122 124 A H < + 0 0 16 -3,-1.5 2,-0.3 -8,-0.2 -1,-0.2 -0.889 41.8 157.1 -98.3 132.7 27.2 33.7 5.8 123 125 A E - 0 0 18 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.981 44.3-110.8-146.7 158.1 26.4 31.4 8.7 124 126 A V - 0 0 62 -2,-0.3 -15,-0.1 1,-0.1 -38,-0.1 -0.747 47.6-112.8 -85.7 123.5 26.3 27.7 9.6 125 127 A N - 0 0 17 -2,-0.5 2,-0.4 -17,-0.5 -22,-0.1 -0.219 23.1-140.4 -55.4 149.0 22.7 26.6 10.1 126 128 A V - 0 0 37 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.875 20.3-170.6-109.8 143.2 21.4 25.6 13.5 127 129 A W - 0 0 41 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.968 23.9-109.1-134.9 148.0 19.0 22.7 13.9 128 130 A P - 0 0 14 0, 0.0 9,-0.1 0, 0.0 2,-0.1 -0.233 59.4 -70.9 -66.3 165.0 16.9 21.2 16.6 129 131 A D > - 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