==== 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 1W03 . 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) . 14647.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 223 67.8 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 . 55 16.7 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 . 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 . 30 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 24.6 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 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 0 190 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 6.8 -14.7 47.0 -2.2 2 4 A V - 0 0 67 236,-0.0 236,-0.1 234,-0.0 2,-0.1 -0.907 360.0-130.0-113.0 131.8 -10.9 46.0 -2.9 3 5 A S - 0 0 69 -2,-0.5 236,-2.0 234,-0.3 2,-0.2 -0.358 20.2-104.0 -81.1 154.5 -10.4 44.9 -6.3 4 6 A K B -a 239 0A 128 234,-0.2 2,-0.2 -2,-0.1 236,-0.2 -0.489 34.6-123.1 -72.9 137.6 -8.6 41.7 -7.2 5 7 A A - 0 0 2 234,-3.1 2,-1.0 -2,-0.2 236,-0.3 -0.560 24.4-107.0 -85.1 150.8 -5.0 41.9 -8.6 6 8 A N + 0 0 97 -2,-0.2 33,-0.4 234,-0.1 31,-0.3 -0.648 49.1 162.2 -75.7 102.2 -4.0 40.5 -11.9 7 9 A V - 0 0 18 -2,-1.0 33,-0.2 31,-0.1 34,-0.1 -0.768 23.1-155.7-124.5 87.9 -1.9 37.5 -11.0 8 10 A P - 0 0 48 0, 0.0 33,-2.9 0, 0.0 2,-0.6 -0.231 14.4-128.2 -59.6 148.9 -1.6 35.2 -14.0 9 11 A K E -f 41 0B 115 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.921 29.1-166.3 -96.5 114.1 -0.9 31.4 -13.6 10 12 A I E -f 42 0B 2 31,-3.3 33,-2.6 -2,-0.6 2,-0.8 -0.926 20.9-135.2-108.4 122.4 2.1 30.5 -15.7 11 13 A D E -f 43 0B 67 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.662 22.8-176.2 -72.1 107.6 3.1 27.0 -16.5 12 14 A V > + 0 0 0 31,-2.1 3,-2.2 -2,-0.8 4,-0.3 0.429 50.0 110.0 -92.1 1.8 6.8 27.1 -15.9 13 15 A S G > + 0 0 53 30,-0.4 3,-1.9 1,-0.3 4,-0.3 0.796 68.0 59.8 -41.8 -50.2 7.3 23.5 -17.0 14 16 A P G > S+ 0 0 36 0, 0.0 3,-1.3 0, 0.0 5,-0.4 0.753 90.8 72.4 -55.9 -24.3 9.1 24.3 -20.3 15 17 A L G < S+ 0 0 2 -3,-2.2 -2,-0.2 1,-0.3 141,-0.1 0.642 93.9 54.3 -68.7 -15.8 11.8 26.1 -18.2 16 18 A F G < S+ 0 0 107 -3,-1.9 -1,-0.3 -4,-0.3 2,-0.1 0.569 109.0 54.8 -86.2 -13.5 13.0 22.7 -17.0 17 19 A G S < S- 0 0 32 -3,-1.3 6,-0.0 -4,-0.3 0, 0.0 -0.236 87.5-103.6-110.7-162.6 13.5 21.3 -20.6 18 20 A D S S+ 0 0 144 -2,-0.1 2,-1.3 1,-0.0 3,-0.1 0.057 71.1 118.5-117.7 19.4 15.2 22.0 -23.9 19 21 A D > - 0 0 92 -5,-0.4 4,-2.4 1,-0.2 3,-0.2 -0.736 42.6-172.2 -88.2 91.4 12.4 23.3 -26.1 20 22 A Q H > S+ 0 0 102 -2,-1.3 4,-1.7 1,-0.2 -1,-0.2 0.854 80.3 51.3 -55.9 -40.4 13.9 26.7 -26.7 21 23 A A H > S+ 0 0 50 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.907 109.8 48.9 -61.2 -47.3 10.8 28.1 -28.4 22 24 A A H > S+ 0 0 16 -3,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.890 108.4 55.3 -61.0 -39.1 8.5 26.9 -25.6 23 25 A K H X S+ 0 0 3 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.866 105.0 53.1 -62.6 -35.5 10.9 28.6 -23.2 24 26 A M H X S+ 0 0 110 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.877 106.3 52.3 -68.4 -37.5 10.5 31.9 -25.1 25 27 A R H X S+ 0 0 156 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.872 110.8 47.6 -62.8 -38.2 6.8 31.7 -24.8 26 28 A V H X S+ 0 0 5 -4,-1.9 4,-2.0 1,-0.2 3,-0.3 0.925 109.8 54.2 -67.5 -40.8 7.1 31.2 -21.0 27 29 A A H X S+ 0 0 2 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.848 103.2 55.5 -60.2 -37.2 9.5 34.2 -20.9 28 30 A Q H X S+ 0 0 117 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.894 107.3 50.1 -62.7 -42.3 7.0 36.4 -22.6 29 31 A Q H X S+ 0 0 70 -4,-1.3 4,-2.6 -3,-0.3 -2,-0.2 0.897 110.5 49.1 -62.7 -38.4 4.5 35.6 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.0 4,-2.9 1,-0.2 -2,-0.2 0.929 110.8 52.1 -66.1 -40.2 7.1 36.4 -17.2 31 33 A D H X S+ 0 0 15 -4,-2.7 4,-1.4 1,-0.2 -2,-0.2 0.909 111.2 46.0 -63.9 -42.9 7.8 39.7 -19.1 32 34 A A H X S+ 0 0 42 -4,-2.3 4,-1.3 2,-0.2 -1,-0.2 0.920 114.3 46.7 -66.7 -44.3 4.1 40.6 -19.1 33 35 A A H ><>S+ 0 0 3 -4,-2.6 5,-2.1 1,-0.2 3,-0.6 0.945 111.8 52.0 -65.8 -39.4 3.5 39.8 -15.5 34 36 A S H 3<5S+ 0 0 5 -4,-2.9 230,-0.5 1,-0.2 -1,-0.2 0.776 111.8 45.2 -68.3 -29.1 6.7 41.7 -14.5 35 37 A R H 3<5S+ 0 0 140 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.654 117.7 46.5 -88.3 -16.3 5.6 44.8 -16.3 36 38 A D T <<5S- 0 0 93 -4,-1.3 -3,-0.1 -3,-0.6 -2,-0.1 0.553 135.3 -25.0 -93.8-115.5 2.0 44.7 -15.0 37 39 A T T 5S- 0 0 15 -31,-0.3 -3,-0.1 2,-0.2 -4,-0.1 0.740 82.1-123.9 -77.3 -21.1 1.4 44.1 -11.3 38 40 A G S + 0 0 93 -2,-0.4 4,-1.7 1,-0.2 -1,-0.0 -0.618 36.8 171.5 -76.0 88.1 5.4 18.6 -3.5 49 51 A V H > S+ 0 0 14 -2,-1.6 4,-2.2 2,-0.2 5,-0.2 0.799 71.5 60.1 -74.9 -26.1 4.0 21.6 -1.7 50 52 A Q H > S+ 0 0 125 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.962 107.6 46.2 -63.8 -45.6 1.4 19.6 0.3 51 53 A R H > S+ 0 0 118 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.914 110.0 55.7 -58.5 -47.4 4.3 17.6 1.8 52 54 A L H X S+ 0 0 2 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.885 109.6 43.8 -47.8 -50.0 6.1 20.9 2.5 53 55 A S H X S+ 0 0 21 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.868 114.2 52.5 -73.5 -29.3 3.2 22.4 4.5 54 56 A Q H X S+ 0 0 62 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.899 111.4 43.3 -69.5 -43.6 2.8 19.1 6.3 55 57 A K H X S+ 0 0 64 -4,-2.8 4,-1.6 2,-0.2 -1,-0.2 0.870 116.0 50.5 -66.4 -37.2 6.4 18.8 7.4 56 58 A T H X S+ 0 0 0 -4,-1.9 4,-2.7 -5,-0.3 5,-0.2 0.919 108.7 49.6 -69.2 -46.7 6.4 22.5 8.3 57 59 A K H X S+ 0 0 110 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.903 107.7 56.0 -56.5 -40.9 3.2 22.3 10.4 58 60 A E H X S+ 0 0 93 -4,-2.1 4,-0.7 1,-0.2 -1,-0.2 0.897 112.4 42.6 -60.8 -38.0 4.7 19.3 12.2 59 61 A F H >X S+ 0 0 2 -4,-1.6 4,-2.1 2,-0.2 3,-1.0 0.955 114.2 47.7 -70.1 -54.0 7.7 21.4 13.2 60 62 A H H 3< S+ 0 0 6 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.866 115.3 46.9 -61.3 -35.6 6.0 24.6 14.1 61 63 A M H 3< S+ 0 0 105 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.611 116.9 40.7 -85.3 -13.6 3.5 22.7 16.2 62 64 A S H << S+ 0 0 60 -3,-1.0 -2,-0.2 -4,-0.7 -1,-0.2 0.648 84.3 104.9-110.4 -16.0 5.9 20.5 18.1 63 65 A I < - 0 0 12 -4,-2.1 70,-0.0 -5,-0.1 -4,-0.0 -0.354 62.3-142.9 -64.5 139.5 8.8 22.9 18.9 64 66 A T > - 0 0 50 1,-0.1 4,-2.2 -2,-0.0 3,-0.1 -0.632 23.1-107.7-102.2 163.9 8.8 24.0 22.5 65 67 A P H > S+ 0 0 95 0, 0.0 4,-1.8 0, 0.0 5,-0.2 0.868 120.6 55.9 -54.2 -40.9 9.7 27.4 24.2 66 68 A E H > S+ 0 0 124 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.931 107.6 47.3 -54.0 -52.7 12.9 25.8 25.5 67 69 A E H > S+ 0 0 14 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.899 107.6 57.3 -60.3 -41.6 14.0 24.8 21.9 68 70 A K H X S+ 0 0 29 -4,-2.2 4,-0.5 1,-0.2 20,-0.2 0.883 107.4 46.0 -58.6 -45.3 13.2 28.2 20.6 69 71 A W H >< S+ 0 0 130 -4,-1.8 3,-1.0 1,-0.2 -1,-0.2 0.930 112.4 52.8 -61.4 -42.3 15.5 30.0 23.1 70 72 A D H 3< S+ 0 0 105 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.786 119.7 33.7 -67.1 -22.0 18.2 27.4 22.2 71 73 A L H 3< S+ 0 0 13 -4,-1.6 17,-2.3 -5,-0.2 -1,-0.3 0.359 93.0 133.4-107.7 0.5 17.8 28.1 18.5 72 74 A A B << -h 88 0B 0 -3,-1.0 17,-0.2 -4,-0.5 11,-0.1 -0.222 56.1-118.0 -69.4 142.6 17.1 31.8 18.8 73 75 A I >> - 0 0 3 15,-2.4 3,-2.0 12,-0.1 4,-1.4 -0.254 37.7 -97.6 -68.2 169.6 18.7 34.5 16.7 74 76 A R T 34 S+ 0 0 105 9,-3.0 10,-0.1 6,-0.4 6,-0.1 0.813 119.4 69.6 -65.2 -31.6 20.8 37.1 18.4 75 77 A A T 34 S+ 0 0 57 8,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.782 115.2 27.5 -58.0 -25.6 17.9 39.6 18.4 76 78 A Y T <4 S+ 0 0 46 -3,-2.0 2,-0.3 1,-0.2 -1,-0.2 0.565 130.4 38.3-106.9 -17.7 16.2 37.3 21.0 77 79 A N >< - 0 0 24 -4,-1.4 3,-2.5 3,-0.1 -1,-0.2 -0.772 58.6-163.2-146.2 100.2 19.2 35.8 22.6 78 80 A K T 3 S+ 0 0 176 -2,-0.3 3,-0.3 1,-0.3 -4,-0.1 0.543 87.7 69.7 -53.9 -18.2 22.4 37.7 23.2 79 81 A E T 3 S+ 0 0 167 1,-0.2 2,-0.7 -6,-0.1 -1,-0.3 0.670 88.2 68.4 -74.9 -17.3 24.4 34.5 23.7 80 82 A H X + 0 0 37 -3,-2.5 3,-2.2 1,-0.2 -6,-0.4 -0.413 56.7 157.6-105.7 61.2 24.0 33.7 20.0 81 83 A Q T 3 S+ 0 0 95 -2,-0.7 -1,-0.2 -3,-0.3 -2,-0.1 0.734 72.7 53.4 -56.0 -28.9 26.2 36.5 18.5 82 84 A D T 3 S+ 0 0 126 -3,-0.2 2,-1.3 1,-0.1 3,-0.3 0.517 87.8 88.0 -81.8 -9.7 26.8 34.6 15.2 83 85 A Q < + 0 0 22 -3,-2.2 -9,-3.0 1,-0.2 -8,-0.4 -0.660 39.4 136.5 -96.9 83.6 23.1 34.1 14.5 84 86 A V S S+ 0 0 75 -2,-1.3 -1,-0.2 -11,-0.2 -9,-0.2 0.846 86.5 5.2 -87.0 -38.6 22.1 37.2 12.7 85 87 A R S S+ 0 0 15 -3,-0.3 2,-0.4 1,-0.1 17,-0.2 0.790 114.3 70.1-113.6 -49.6 20.0 35.4 10.1 86 88 A A S S+ 0 0 1 -4,-0.2 2,-0.3 38,-0.1 17,-0.2 -0.728 79.9 36.0 -90.2 138.3 19.6 31.7 10.7 87 89 A G E S- I 0 102B 0 15,-2.1 15,-2.2 -2,-0.4 2,-0.4 -0.909 92.2 -17.2 124.7-156.5 17.6 30.3 13.6 88 90 A Y E -hI 72 101B 0 -17,-2.3 -15,-2.4 -2,-0.3 2,-0.6 -0.699 38.2-160.4 -99.7 140.0 14.5 31.0 15.5 89 91 A Y E - I 0 100B 27 11,-3.1 11,-1.7 -2,-0.4 -17,-0.0 -0.931 27.5-140.3-116.1 105.9 12.5 34.2 15.5 90 92 A L - 0 0 16 -2,-0.6 2,-0.2 9,-0.2 8,-0.1 -0.266 1.0-130.6 -74.9 149.7 10.3 34.2 18.7 91 93 A S - 0 0 29 6,-0.1 6,-0.2 8,-0.0 8,-0.1 -0.509 14.8-139.6 -79.3 166.6 6.7 35.5 19.0 92 94 A I B >> -O 96 0C 82 4,-2.3 4,-3.1 -2,-0.2 3,-3.1 -0.868 21.4-132.6-127.1 94.8 5.9 37.8 22.0 93 95 A P T 34 S+ 0 0 117 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.208 93.1 17.7 -52.9 128.5 2.5 36.7 23.3 94 96 A G T 34 S+ 0 0 47 1,-0.1 102,-0.3 100,-0.0 3,-0.1 0.278 136.3 40.1 92.3 -10.6 0.4 39.8 23.8 95 97 A K T <4 S+ 0 0 131 -3,-3.1 2,-0.4 1,-0.3 -1,-0.1 0.634 116.3 25.0-136.5 -39.6 2.6 41.9 21.6 96 98 A K B < -O 92 0C 30 -4,-3.1 -4,-2.3 1,-0.1 -1,-0.3 -0.974 51.7-175.5-142.3 117.2 3.9 40.1 18.5 97 99 A A + 0 0 9 -2,-0.4 -1,-0.1 100,-0.2 -6,-0.1 0.906 57.3 83.1 -80.9 -45.9 2.0 37.1 16.9 98 100 A V + 0 0 23 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.211 49.3 172.2 -68.4 147.8 4.3 35.9 14.1 99 101 A E E + J 0 186B 9 87,-1.7 87,-2.9 -8,-0.1 2,-0.3 -0.953 5.5 172.3-146.3 163.4 7.2 33.6 14.6 100 102 A S E -IJ 89 185B 3 -11,-1.7 -11,-3.1 -2,-0.3 2,-0.4 -0.979 28.8-129.1-164.2 168.2 9.6 31.8 12.2 101 103 A F E -IJ 88 184B 0 83,-1.3 83,-2.7 -2,-0.3 2,-0.4 -0.993 23.7-164.8-132.7 124.1 12.7 29.7 11.5 102 104 A C E +IJ 87 183B 4 -15,-2.2 -15,-2.1 -2,-0.4 2,-0.3 -0.894 8.2 177.9-113.3 138.7 15.2 30.7 8.9 103 105 A Y E - 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0 0 163 -3,-1.4 -3,-0.2 1,-0.2 -2,-0.1 0.891 36.3-174.6 54.4 40.2 33.6 35.1 8.8 119 121 A T > < - 0 0 15 -5,-2.6 3,-1.7 -6,-0.1 -1,-0.2 -0.530 32.1 -99.0 -67.3 133.0 32.1 37.0 5.8 120 122 A P T 3 S+ 0 0 52 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.151 105.5 22.7 -52.3 147.2 28.9 38.9 6.8 121 123 A T T 3 S+ 0 0 18 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.264 97.7 105.7 77.1 -7.5 25.6 37.2 5.9 122 124 A H < + 0 0 13 -3,-1.7 2,-0.3 -8,-0.2 -1,-0.2 -0.910 44.2 157.2 -98.9 127.2 27.2 33.7 5.7 123 125 A E - 0 0 18 -2,-0.5 2,-0.4 -18,-0.1 -15,-0.1 -0.973 44.9-112.0-144.0 158.1 26.3 31.5 8.8 124 126 A V - 0 0 59 -2,-0.3 -15,-0.1 -42,-0.1 -38,-0.1 -0.790 47.0-110.4 -87.1 132.9 26.2 27.8 9.6 125 127 A N - 0 0 18 -17,-0.5 2,-0.4 -2,-0.4 -22,-0.1 -0.293 24.1-142.7 -64.4 150.9 22.6 26.7 10.1 126 128 A V - 0 0 37 -55,-0.1 -39,-0.1 -3,-0.0 -55,-0.1 -0.875 19.8-169.7-108.2 143.7 21.3 25.7 13.5 127 129 A W - 0 0 40 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.977 23.4-107.7-132.0 152.4 18.8 22.9 13.9 128 130 A P - 0 0 15 0, 0.0 2,-0.2 0, 0.0 9,-0.1 -0.140 60.4 -71.2 -63.2 172.3 16.6 21.3 16.6 129 131 A D >> - 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