==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 24-JAN-13 3ZKU . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR A.DARUZZAMAN,I.J.CLIFTON,P.J.RUTLEDGE . 325 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14937.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 215 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 16.6 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 . 25 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 78 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 1 1 0 0 0 0 0 0 2 0 1 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 0 174 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-155.1 -13.6 47.8 -1.1 2 4 A V - 0 0 58 1,-0.1 236,-0.1 236,-0.0 234,-0.1 -0.637 360.0-135.0-107.7 124.8 -10.6 46.2 -2.7 3 5 A S - 0 0 75 -2,-0.4 236,-2.2 234,-0.3 2,-0.4 -0.377 31.0-104.8 -68.8 155.1 -10.2 45.0 -6.4 4 6 A K B -a 239 0A 143 234,-0.2 236,-0.2 1,-0.0 2,-0.1 -0.670 36.1-124.4 -78.3 130.4 -8.5 41.7 -7.2 5 7 A A - 0 0 3 234,-2.8 2,-0.8 -2,-0.4 236,-0.3 -0.479 24.7-108.0 -73.4 146.7 -4.9 42.0 -8.6 6 8 A N + 0 0 101 -2,-0.1 33,-0.4 234,-0.1 31,-0.4 -0.648 50.4 162.5 -75.3 106.3 -4.1 40.5 -11.9 7 9 A V - 0 0 12 -2,-0.8 33,-0.2 31,-0.1 -1,-0.1 -0.807 23.5-154.9-130.6 90.8 -1.9 37.6 -11.0 8 10 A P - 0 0 42 0, 0.0 33,-2.9 0, 0.0 2,-0.6 -0.277 14.5-124.2 -71.3 154.2 -1.7 35.1 -13.9 9 11 A K E -f 41 0B 89 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.864 29.2-166.5 -92.6 119.4 -1.0 31.5 -13.6 10 12 A I E -f 42 0B 1 31,-3.1 33,-2.5 -2,-0.6 2,-0.9 -0.956 19.7-136.4-113.4 123.8 2.0 30.6 -15.7 11 13 A D E -f 43 0B 66 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.650 25.1-179.5 -76.2 108.5 2.8 26.9 -16.5 12 14 A V > + 0 0 0 31,-2.2 3,-2.0 -2,-0.9 4,-0.3 0.444 48.1 107.9 -93.3 2.2 6.6 27.0 -16.0 13 15 A S G > + 0 0 53 30,-0.4 3,-2.1 1,-0.3 4,-0.3 0.825 68.9 64.2 -56.8 -33.5 7.2 23.4 -16.9 14 16 A P G > S+ 0 0 35 0, 0.0 3,-1.8 0, 0.0 5,-0.3 0.805 89.2 70.3 -60.9 -22.8 8.9 24.2 -20.3 15 17 A L G < S+ 0 0 1 -3,-2.0 -2,-0.2 1,-0.3 141,-0.1 0.644 94.5 54.8 -69.5 -11.7 11.7 25.9 -18.3 16 18 A F G < S+ 0 0 105 -3,-2.1 -1,-0.3 -4,-0.3 -3,-0.1 0.493 109.0 56.7 -89.7 -10.3 12.9 22.5 -17.1 17 19 A G S < S- 0 0 33 -3,-1.8 6,-0.0 -4,-0.3 0, 0.0 -0.185 87.0-103.7-110.2-160.5 13.2 21.1 -20.7 18 20 A D S S+ 0 0 144 -2,-0.1 2,-1.1 4,-0.0 -3,-0.1 0.150 73.4 114.5-120.6 15.6 14.8 21.7 -24.1 19 21 A D > - 0 0 95 -5,-0.3 4,-2.2 1,-0.2 5,-0.1 -0.755 44.9-171.8 -92.1 100.4 12.0 23.1 -26.2 20 22 A Q H > S+ 0 0 99 -2,-1.1 4,-2.1 1,-0.2 -1,-0.2 0.863 79.4 49.4 -67.9 -41.7 13.4 26.6 -26.8 21 23 A A H > S+ 0 0 53 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.920 110.5 52.0 -63.7 -39.8 10.3 28.2 -28.5 22 24 A A H > S+ 0 0 13 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.899 108.0 52.2 -62.9 -40.0 8.1 27.0 -25.6 23 25 A K H X S+ 0 0 3 -4,-2.2 4,-2.6 -9,-0.2 -1,-0.2 0.887 106.9 53.7 -63.3 -39.3 10.5 28.5 -23.2 24 26 A M H X S+ 0 0 105 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.904 105.5 52.5 -59.9 -37.6 10.2 31.8 -25.1 25 27 A R H X S+ 0 0 152 -4,-2.2 4,-1.2 2,-0.2 -1,-0.2 0.872 110.6 47.6 -69.4 -31.2 6.5 31.7 -24.8 26 28 A V H X S+ 0 0 5 -4,-1.7 4,-2.3 2,-0.2 3,-0.2 0.929 109.2 54.8 -68.1 -44.9 6.8 31.2 -21.0 27 29 A A H X S+ 0 0 2 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.896 104.2 54.3 -55.8 -41.2 9.3 34.1 -20.9 28 30 A Q H X S+ 0 0 117 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.889 107.2 50.5 -59.7 -38.8 6.8 36.4 -22.6 29 31 A Q H X S+ 0 0 73 -4,-1.2 4,-2.4 -3,-0.2 -1,-0.2 0.894 110.8 48.8 -65.2 -40.0 4.3 35.6 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.939 110.7 51.6 -64.3 -42.5 6.8 36.4 -17.2 31 33 A D H X S+ 0 0 15 -4,-2.8 4,-1.8 -5,-0.2 -2,-0.2 0.943 110.8 47.9 -56.1 -48.4 7.6 39.7 -19.0 32 34 A A H X S+ 0 0 41 -4,-2.5 4,-0.8 1,-0.2 -1,-0.2 0.921 114.2 45.1 -61.8 -47.8 4.0 40.6 -19.1 33 35 A A H ><>S+ 0 0 4 -4,-2.4 5,-2.4 1,-0.2 3,-0.7 0.920 112.4 52.1 -63.7 -38.4 3.4 39.8 -15.5 34 36 A S H 3<5S+ 0 0 7 -4,-2.8 230,-0.5 1,-0.3 -1,-0.2 0.772 111.2 47.0 -69.4 -29.3 6.5 41.6 -14.4 35 37 A R H 3<5S+ 0 0 153 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.539 118.8 43.1 -82.4 -17.6 5.5 44.8 -16.4 36 38 A D T <<5S- 0 0 100 -4,-0.8 -3,-0.1 -3,-0.7 -2,-0.1 0.536 135.3 -21.7 -99.5-109.0 1.9 44.7 -14.9 37 39 A T T 5S- 0 0 10 -31,-0.4 -3,-0.2 2,-0.2 -4,-0.1 0.699 81.7-123.1 -80.9 -20.9 1.4 44.0 -11.2 38 40 A G S + 0 0 97 -2,-0.4 4,-1.9 1,-0.2 5,-0.1 -0.613 37.0 169.2 -82.1 84.8 5.4 18.5 -3.5 49 51 A V H > + 0 0 14 -2,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.787 69.8 60.3 -76.0 -26.0 4.0 21.5 -1.6 50 52 A Q H > S+ 0 0 126 2,-0.2 4,-2.3 -3,-0.2 -1,-0.2 0.948 108.2 44.2 -66.7 -41.4 1.5 19.5 0.3 51 53 A R H > S+ 0 0 117 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.936 110.9 55.7 -68.8 -38.3 4.3 17.5 1.9 52 54 A L H X S+ 0 0 2 -4,-1.9 4,-2.5 1,-0.2 5,-0.2 0.941 109.7 46.4 -51.0 -53.5 6.2 20.7 2.5 53 55 A S H X S+ 0 0 32 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.913 112.7 49.6 -64.5 -36.4 3.3 22.1 4.4 54 56 A Q H X S+ 0 0 68 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.923 112.0 46.6 -66.6 -44.5 2.8 18.9 6.4 55 57 A K H X S+ 0 0 64 -4,-3.0 4,-1.9 2,-0.2 -2,-0.2 0.910 114.1 48.7 -65.3 -38.9 6.5 18.7 7.4 56 58 A T H X S+ 0 0 2 -4,-2.5 4,-2.9 -5,-0.3 5,-0.2 0.902 110.4 50.8 -67.6 -38.3 6.5 22.4 8.3 57 59 A K H X S+ 0 0 109 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.940 106.3 54.2 -64.3 -39.3 3.3 22.1 10.4 58 60 A E H X S+ 0 0 96 -4,-2.3 4,-0.7 1,-0.2 -2,-0.2 0.904 112.3 46.4 -63.2 -36.4 4.8 19.1 12.3 59 61 A F H >X S+ 0 0 3 -4,-1.9 4,-2.1 1,-0.2 3,-0.9 0.947 113.6 46.1 -63.7 -55.8 7.8 21.4 13.2 60 62 A H H 3< S+ 0 0 8 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.846 114.0 47.2 -62.5 -32.4 5.8 24.5 14.2 61 63 A M H 3< S+ 0 0 113 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.572 117.6 41.4 -91.2 -8.4 3.4 22.6 16.3 62 64 A S H << S+ 0 0 56 -3,-0.9 -2,-0.2 -4,-0.7 -1,-0.2 0.645 83.0 105.5-108.0 -19.8 6.0 20.6 18.2 63 65 A I < - 0 0 12 -4,-2.1 70,-0.0 -5,-0.1 3,-0.0 -0.338 61.1-144.1 -60.7 139.9 8.7 23.0 18.9 64 66 A T > - 0 0 54 1,-0.1 4,-2.1 -2,-0.0 3,-0.1 -0.676 23.3-108.4-105.4 163.2 8.8 24.0 22.5 65 67 A P H > S+ 0 0 92 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.896 119.8 56.1 -56.0 -38.4 9.7 27.3 24.2 66 68 A E H > S+ 0 0 123 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.947 108.1 46.1 -58.9 -47.6 12.9 25.7 25.5 67 69 A E H > S+ 0 0 13 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.848 106.3 60.1 -65.4 -35.4 14.0 24.9 21.9 68 70 A K H X S+ 0 0 29 -4,-2.1 4,-0.7 2,-0.2 3,-0.3 0.933 107.2 45.1 -60.1 -46.1 13.1 28.3 20.6 69 71 A W H >< S+ 0 0 134 -4,-2.1 3,-1.0 1,-0.2 -1,-0.2 0.929 111.4 53.7 -61.9 -39.8 15.5 30.0 23.0 70 72 A D H 3< S+ 0 0 105 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.764 117.6 36.0 -69.0 -22.2 18.1 27.4 22.2 71 73 A L H 3< S+ 0 0 11 -4,-1.4 17,-2.3 -3,-0.3 -1,-0.3 0.370 91.5 133.9-103.1 -0.7 17.8 28.2 18.4 72 74 A A B << -h 88 0B 0 -3,-1.0 17,-0.2 -4,-0.7 11,-0.1 -0.195 55.0-121.3 -66.8 142.8 17.2 31.9 18.7 73 75 A I >> - 0 0 11 15,-2.2 3,-2.0 12,-0.1 4,-1.7 -0.227 40.3 -95.7 -67.5 165.8 18.8 34.6 16.6 74 76 A R T 34 S+ 0 0 108 9,-3.1 10,-0.1 6,-0.4 7,-0.1 0.768 119.2 70.8 -62.4 -25.6 20.8 37.3 18.5 75 77 A A T 34 S+ 0 0 81 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.751 115.4 26.3 -60.0 -26.5 18.0 39.7 18.6 76 78 A Y T <4 S+ 0 0 64 -3,-2.0 2,-0.4 1,-0.2 -2,-0.2 0.602 129.1 38.8-107.8 -19.1 16.3 37.4 21.1 77 79 A N >< - 0 0 22 -4,-1.7 3,-2.0 3,-0.1 -1,-0.2 -0.890 59.6-162.2-143.3 100.8 19.3 35.6 22.7 78 80 A K T 3 S+ 0 0 183 -2,-0.4 3,-0.4 1,-0.3 -1,-0.1 0.680 88.2 69.3 -58.1 -19.3 22.5 37.6 23.4 79 81 A E T 3 S+ 0 0 172 1,-0.2 2,-0.6 2,-0.1 -1,-0.3 0.702 89.5 66.2 -71.6 -15.5 24.5 34.4 23.7 80 82 A H X + 0 0 37 -3,-2.0 3,-2.0 1,-0.2 -6,-0.4 -0.358 54.8 153.6-109.9 59.5 24.1 33.7 20.0 81 83 A Q T 3 S+ 0 0 98 -2,-0.6 -1,-0.2 -3,-0.4 -2,-0.1 0.720 70.3 58.5 -65.7 -20.6 26.1 36.5 18.5 82 84 A D T 3 S+ 0 0 123 -3,-0.2 2,-1.1 1,-0.1 3,-0.3 0.603 88.3 86.4 -80.8 -8.5 26.9 34.6 15.2 83 85 A Q < + 0 0 20 -3,-2.0 -9,-3.1 1,-0.2 -8,-0.3 -0.742 39.6 134.3 -99.0 93.1 23.2 34.2 14.5 84 86 A V S S+ 0 0 69 -2,-1.1 -9,-0.2 -11,-0.2 -1,-0.2 0.853 86.1 7.7-100.1 -46.5 22.0 37.2 12.6 85 87 A R S S+ 0 0 17 -3,-0.3 2,-0.4 1,-0.1 17,-0.2 0.822 115.3 69.4-102.3 -52.6 20.0 35.6 9.9 86 88 A A S S+ 0 0 0 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.669 81.0 37.8 -90.2 130.0 19.7 31.8 10.6 87 89 A G E S- I 0 102B 0 15,-2.1 15,-2.6 -2,-0.4 2,-0.4 -0.894 91.0 -23.3 135.2-160.8 17.6 30.5 13.5 88 90 A Y E -hI 72 101B 0 -17,-2.3 -15,-2.2 -2,-0.3 2,-0.6 -0.706 38.6-159.8 -96.1 137.6 14.4 31.0 15.4 89 91 A Y E - I 0 100B 60 11,-3.2 11,-2.0 -2,-0.4 2,-0.0 -0.949 27.2-142.2-115.1 106.0 12.6 34.4 15.5 90 92 A L - 0 0 16 -2,-0.6 2,-0.2 9,-0.2 8,-0.1 -0.320 2.6-126.6 -78.2 152.0 10.3 34.3 18.6 91 93 A S - 0 0 28 6,-0.1 6,-0.2 -2,-0.0 8,-0.1 -0.496 14.2-140.4 -76.8 163.8 6.9 35.6 19.0 92 94 A I B >> -O 96 0C 80 4,-2.5 3,-2.9 -2,-0.2 4,-2.8 -0.893 24.3-130.0-125.7 95.7 6.2 37.9 21.9 93 95 A P T 34 S+ 0 0 118 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.222 93.4 18.9 -53.3 140.3 2.8 36.9 23.3 94 96 A G T 34 S+ 0 0 42 1,-0.1 102,-0.3 100,-0.0 103,-0.1 0.266 136.5 38.5 85.5 -15.7 0.6 40.0 23.7 95 97 A K T <4 S+ 0 0 137 -3,-2.9 2,-0.4 1,-0.3 -1,-0.1 0.608 115.6 27.4-134.5 -43.3 2.8 42.0 21.3 96 98 A K B < -O 92 0C 54 -4,-2.8 -4,-2.5 1,-0.1 -1,-0.3 -0.949 56.5-175.8-139.5 109.6 4.3 40.2 18.3 97 99 A A + 0 0 13 -2,-0.4 -1,-0.1 100,-0.3 -6,-0.1 0.881 54.8 80.5 -84.0 -38.8 2.3 37.3 16.9 98 100 A V - 0 0 16 99,-0.2 2,-0.3 110,-0.1 89,-0.2 -0.303 51.6-178.6 -71.5 149.0 4.3 35.9 14.1 99 101 A E E + J 0 186B 8 87,-1.8 87,-3.0 -8,-0.1 2,-0.3 -0.972 6.5 177.4-143.0 157.2 7.3 33.5 14.7 100 102 A S E -IJ 89 185B 14 -11,-2.0 -11,-3.2 -2,-0.3 2,-0.4 -0.984 26.8-137.5-158.6 162.9 9.6 32.0 12.2 101 103 A F E -IJ 88 184B 0 83,-1.6 83,-3.0 -2,-0.3 2,-0.4 -0.985 23.3-164.9-130.3 124.4 12.6 29.8 11.5 102 104 A C E +IJ 87 183B 5 -15,-2.6 -15,-2.1 -2,-0.4 2,-0.3 -0.876 8.0 178.5-113.0 138.4 15.2 30.8 8.9 103 105 A Y E - 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0 0 156 -3,-1.1 -3,-0.2 -4,-0.3 -2,-0.1 0.873 38.5-175.3 60.4 41.0 33.4 35.3 8.9 119 121 A T > < - 0 0 15 -5,-2.4 3,-1.7 -6,-0.1 -1,-0.2 -0.467 31.5 -98.6 -69.4 132.2 32.1 37.1 5.8 120 122 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.153 105.5 23.5 -53.5 146.8 28.9 39.0 6.5 121 123 A T T 3 S+ 0 0 19 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.194 99.0 105.2 79.2 -6.6 25.5 37.3 5.5 122 124 A H < + 0 0 15 -3,-1.7 2,-0.3 -8,-0.2 -1,-0.2 -0.882 42.1 155.9-102.6 128.7 27.1 33.8 5.7 123 125 A E - 0 0 16 -2,-0.5 2,-0.4 -18,-0.1 -15,-0.1 -0.986 43.9-110.6-146.2 157.5 26.2 31.6 8.7 124 126 A V - 0 0 60 -2,-0.3 -15,-0.1 -42,-0.1 -38,-0.1 -0.726 45.6-112.0 -87.2 126.6 26.1 27.9 9.6 125 127 A N - 0 0 17 -17,-0.4 2,-0.4 -2,-0.4 -22,-0.1 -0.264 22.6-142.7 -58.0 147.4 22.5 26.8 10.1 126 128 A V - 0 0 35 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.893 19.5-171.9-109.4 143.9 21.2 25.7 13.5 127 129 A W - 0 0 39 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.957 24.0-109.5-136.2 150.4 18.8 22.8 13.8 128 130 A P - 0 0 14 0, 0.0 2,-0.1 0, 0.0 9,-0.1 -0.236 59.3 -67.6 -69.2 169.4 16.7 21.3 16.6 129 131 A D >> - 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