==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 19-JAN-11 2Y60 . 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) . 14605.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 222 67.5 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 . 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 . 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 0 180 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -14.0 -14.1 47.3 -1.6 2 4 A V - 0 0 68 1,-0.1 236,-0.1 236,-0.0 2,-0.1 -0.517 360.0-136.7 -76.7 127.5 -10.7 46.0 -2.8 3 5 A S - 0 0 67 234,-0.4 236,-2.3 -2,-0.3 2,-0.3 -0.440 26.6 -99.4 -81.7 160.6 -10.4 44.7 -6.4 4 6 A K B -a 239 0A 125 234,-0.2 2,-0.2 -2,-0.1 236,-0.2 -0.589 34.7-124.2 -77.0 133.6 -8.4 41.5 -7.3 5 7 A A - 0 0 1 234,-3.0 2,-0.9 -2,-0.3 236,-0.3 -0.474 26.0-109.4 -72.0 143.1 -4.9 41.9 -8.7 6 8 A N + 0 0 100 -2,-0.2 33,-0.4 234,-0.1 31,-0.3 -0.649 49.6 163.0 -73.8 105.1 -4.1 40.3 -12.0 7 9 A V - 0 0 17 -2,-0.9 33,-0.2 31,-0.1 -1,-0.0 -0.815 23.4-154.0-128.6 94.1 -1.9 37.5 -11.1 8 10 A P - 0 0 44 0, 0.0 33,-2.8 0, 0.0 2,-0.6 -0.302 14.2-124.9 -70.9 151.9 -1.6 35.0 -14.0 9 11 A K E -f 41 0B 96 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.865 29.7-165.9 -92.6 121.6 -0.9 31.3 -13.6 10 12 A I E -f 42 0B 0 31,-3.4 33,-2.6 -2,-0.6 2,-0.9 -0.941 20.2-134.8-115.4 125.6 2.1 30.4 -15.7 11 13 A D E -f 43 0B 72 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.663 25.0-179.7 -75.9 104.0 3.1 26.8 -16.6 12 14 A V > + 0 0 0 31,-2.0 3,-2.0 -2,-0.9 4,-0.3 0.372 48.8 108.0 -88.9 2.9 6.8 27.0 -16.0 13 15 A S G > + 0 0 54 30,-0.4 3,-2.0 1,-0.3 4,-0.3 0.853 69.8 61.7 -56.7 -35.4 7.4 23.3 -16.9 14 16 A P G > S+ 0 0 39 0, 0.0 3,-1.7 0, 0.0 5,-0.4 0.792 89.2 70.9 -63.4 -20.8 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 0.627 94.4 56.3 -67.3 -7.7 11.9 26.0 -18.3 16 18 A F G < S+ 0 0 107 -3,-2.0 -1,-0.3 -4,-0.3 2,-0.1 0.493 107.9 55.1 -93.8 -4.9 13.1 22.6 -17.1 17 19 A G S < S- 0 0 42 -3,-1.7 6,-0.0 -4,-0.3 0, 0.0 -0.262 87.9-102.4-120.7-160.8 13.5 21.2 -20.6 18 20 A D S S+ 0 0 136 -2,-0.1 2,-1.1 4,-0.0 -3,-0.1 0.054 73.0 115.0-120.0 21.3 15.2 21.8 -23.9 19 21 A D > - 0 0 95 -5,-0.4 4,-2.2 1,-0.2 5,-0.2 -0.797 43.5-172.2 -98.3 97.9 12.4 23.2 -26.1 20 22 A Q H > S+ 0 0 92 -2,-1.1 4,-2.3 1,-0.2 -1,-0.2 0.879 79.4 51.4 -67.5 -37.0 13.7 26.7 -26.7 21 23 A A H > S+ 0 0 50 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.926 110.5 50.8 -61.1 -45.8 10.6 28.1 -28.5 22 24 A A H > S+ 0 0 15 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.888 108.6 51.8 -58.1 -43.1 8.4 26.8 -25.6 23 25 A K H X S+ 0 0 5 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.880 106.7 53.6 -61.9 -42.9 10.7 28.5 -23.2 24 26 A M H X S+ 0 0 105 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.907 106.2 52.8 -56.5 -38.4 10.5 31.8 -25.1 25 27 A R H X S+ 0 0 150 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.890 111.4 45.9 -66.3 -32.8 6.7 31.6 -24.8 26 28 A V H X S+ 0 0 4 -4,-2.0 4,-2.2 1,-0.2 3,-0.2 0.929 109.8 55.1 -70.0 -44.0 7.0 31.1 -21.0 27 29 A A H X S+ 0 0 2 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.898 104.5 54.2 -56.3 -40.2 9.5 34.0 -20.9 28 30 A Q H X S+ 0 0 117 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.909 107.7 49.6 -63.7 -37.4 7.0 36.3 -22.7 29 31 A Q H X S+ 0 0 70 -4,-1.3 4,-2.5 -3,-0.2 -1,-0.2 0.898 110.8 49.7 -66.1 -37.1 4.4 35.5 -20.0 30 32 A I H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 5,-0.2 0.935 111.1 50.7 -69.4 -37.2 7.0 36.3 -17.2 31 33 A D H X S+ 0 0 15 -4,-2.9 4,-1.9 -5,-0.2 -2,-0.2 0.939 110.3 48.3 -61.8 -45.5 7.7 39.6 -19.0 32 34 A A H X S+ 0 0 42 -4,-2.6 4,-0.8 1,-0.2 -1,-0.2 0.920 114.8 45.1 -65.6 -42.7 4.0 40.5 -19.2 33 35 A A H ><>S+ 0 0 4 -4,-2.5 5,-2.5 1,-0.2 3,-0.7 0.911 112.2 51.9 -67.8 -38.8 3.4 39.7 -15.5 34 36 A S H 3<5S+ 0 0 3 -4,-2.9 230,-0.5 1,-0.2 -1,-0.2 0.824 112.7 45.7 -67.7 -30.5 6.7 41.5 -14.5 35 37 A R H 3<5S+ 0 0 144 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.538 118.4 43.8 -87.3 -9.8 5.6 44.7 -16.4 36 38 A D T <<5S- 0 0 92 -4,-0.8 -3,-0.1 -3,-0.7 -2,-0.1 0.567 135.8 -21.3-100.5-109.1 2.0 44.6 -15.0 37 39 A T T 5S- 0 0 10 -31,-0.3 -3,-0.1 2,-0.2 -4,-0.1 0.732 83.0-121.4 -80.3 -18.3 1.4 43.9 -11.3 38 40 A G S + 0 0 98 -2,-0.4 4,-2.0 1,-0.2 5,-0.1 -0.584 37.3 169.9 -82.4 90.6 5.4 18.5 -3.5 49 51 A V H > S+ 0 0 15 -2,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.782 70.3 61.3 -76.9 -24.9 4.0 21.6 -1.6 50 52 A Q H > S+ 0 0 121 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.938 107.9 44.3 -67.5 -39.1 1.5 19.6 0.4 51 53 A R H > S+ 0 0 115 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.911 111.3 54.5 -71.8 -39.5 4.3 17.5 2.0 52 54 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 5,-0.2 0.950 111.7 45.0 -52.9 -49.6 6.3 20.8 2.5 53 55 A S H X S+ 0 0 20 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.916 113.6 49.6 -63.4 -41.7 3.2 22.2 4.4 54 56 A Q H X S+ 0 0 70 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.938 113.8 44.1 -67.3 -43.1 2.7 19.0 6.4 55 57 A K H X S+ 0 0 61 -4,-3.0 4,-1.8 2,-0.2 -1,-0.2 0.871 114.2 50.6 -68.5 -36.1 6.4 18.8 7.5 56 58 A T H X S+ 0 0 1 -4,-2.3 4,-3.0 -5,-0.3 5,-0.3 0.933 110.4 50.0 -64.6 -45.7 6.5 22.5 8.3 57 59 A K H X S+ 0 0 120 -4,-2.8 4,-2.6 -5,-0.2 5,-0.2 0.923 108.0 52.8 -57.7 -45.5 3.2 22.1 10.4 58 60 A E H X S+ 0 0 93 -4,-2.3 4,-0.8 1,-0.2 -1,-0.2 0.909 113.4 44.8 -60.3 -39.6 4.7 19.2 12.3 59 61 A F H >X S+ 0 0 3 -4,-1.8 4,-2.0 2,-0.2 3,-0.9 0.960 114.5 45.4 -66.0 -56.3 7.8 21.3 13.2 60 62 A H H 3< S+ 0 0 7 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.838 115.8 47.7 -60.5 -36.0 5.9 24.5 14.1 61 63 A M H 3< S+ 0 0 104 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.655 117.2 40.3 -83.9 -9.4 3.4 22.7 16.2 62 64 A S H << S+ 0 0 60 -3,-0.9 -2,-0.2 -4,-0.8 -1,-0.2 0.684 84.6 105.7-113.3 -19.3 5.8 20.5 18.1 63 65 A I < - 0 0 12 -4,-2.0 70,-0.0 -5,-0.1 -4,-0.0 -0.338 60.3-144.0 -65.6 139.5 8.7 22.9 18.9 64 66 A T > - 0 0 53 1,-0.1 4,-2.1 -2,-0.0 3,-0.3 -0.651 23.3-106.8-107.4 164.2 8.8 24.0 22.5 65 67 A P H > S+ 0 0 91 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.890 120.7 55.0 -57.1 -36.8 9.8 27.3 24.2 66 68 A E H > S+ 0 0 121 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.927 109.0 46.8 -62.4 -44.6 13.0 25.7 25.4 67 69 A E H > S+ 0 0 11 -3,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.873 108.2 56.1 -63.5 -37.6 14.0 24.7 21.8 68 70 A K H X S+ 0 0 26 -4,-2.1 4,-0.8 1,-0.2 3,-0.3 0.916 108.6 45.8 -64.5 -41.9 13.1 28.2 20.5 69 71 A W H >< S+ 0 0 133 -4,-2.2 3,-0.8 1,-0.2 -1,-0.2 0.912 111.6 53.7 -63.1 -42.1 15.5 29.9 23.0 70 72 A D H 3< S+ 0 0 107 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.792 119.2 33.4 -65.1 -23.2 18.2 27.3 22.1 71 73 A L H 3< S+ 0 0 11 -4,-1.5 17,-2.2 -3,-0.3 -1,-0.2 0.381 92.2 132.9-104.8 -2.6 17.8 28.1 18.3 72 74 A A B << -h 88 0B 0 -3,-0.8 17,-0.2 -4,-0.8 11,-0.1 -0.159 55.6-120.9 -63.5 142.3 17.1 31.8 18.7 73 75 A I >> - 0 0 2 15,-2.5 3,-2.0 12,-0.1 4,-1.7 -0.251 38.7 -93.8 -68.2 168.4 18.8 34.5 16.6 74 76 A R T 34 S+ 0 0 111 9,-3.1 10,-0.1 6,-0.4 -1,-0.1 0.760 121.2 69.5 -59.0 -31.9 20.8 37.2 18.4 75 77 A A T 34 S+ 0 0 56 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.784 115.8 25.3 -57.9 -27.0 17.8 39.6 18.4 76 78 A Y T <4 S+ 0 0 44 -3,-2.0 2,-0.4 1,-0.2 -2,-0.2 0.571 130.1 38.9-109.0 -22.2 16.2 37.2 21.0 77 79 A N >< - 0 0 20 -4,-1.7 3,-2.2 3,-0.1 -1,-0.2 -0.875 59.0-162.7-139.7 104.4 19.2 35.6 22.6 78 80 A K T 3 S+ 0 0 179 -2,-0.4 3,-0.3 1,-0.3 -1,-0.1 0.712 89.0 69.2 -60.2 -17.2 22.4 37.6 23.3 79 81 A E T 3 S+ 0 0 168 1,-0.2 2,-0.8 -6,-0.1 -1,-0.3 0.686 87.5 68.3 -73.0 -18.4 24.3 34.4 23.7 80 82 A H X + 0 0 36 -3,-2.2 3,-1.9 1,-0.2 -6,-0.4 -0.430 56.2 156.2-103.3 63.9 24.0 33.7 19.9 81 83 A Q T 3 S+ 0 0 100 -2,-0.8 -1,-0.2 -3,-0.3 -7,-0.1 0.725 70.4 55.4 -61.5 -31.5 26.2 36.4 18.5 82 84 A D T 3 S+ 0 0 126 -3,-0.2 2,-1.1 1,-0.1 3,-0.3 0.592 89.1 86.3 -76.9 -13.0 26.9 34.6 15.2 83 85 A Q < + 0 0 21 -3,-1.9 -9,-3.1 1,-0.2 -8,-0.3 -0.716 37.6 134.9 -97.2 89.9 23.1 34.1 14.4 84 86 A V S S+ 0 0 75 -2,-1.1 -1,-0.2 -11,-0.2 -9,-0.2 0.866 86.7 10.6 -93.9 -44.3 22.0 37.2 12.6 85 87 A R S S+ 0 0 14 -3,-0.3 2,-0.4 1,-0.1 17,-0.2 0.837 114.4 66.1 -99.6 -53.9 20.1 35.4 9.9 86 88 A A S S+ 0 0 0 15,-0.1 2,-0.3 -14,-0.1 17,-0.2 -0.670 80.5 38.5 -92.2 133.5 19.7 31.7 10.6 87 89 A G E S- I 0 102B 0 15,-2.3 15,-2.6 -2,-0.4 2,-0.4 -0.898 91.7 -21.2 133.4-161.7 17.6 30.2 13.6 88 90 A Y E -hI 72 101B 0 -17,-2.2 -15,-2.5 -2,-0.3 2,-0.6 -0.704 39.3-159.1 -93.3 136.2 14.4 30.9 15.4 89 91 A Y E - I 0 100B 28 11,-3.3 11,-2.2 -2,-0.4 2,-0.1 -0.964 28.8-140.1-113.4 106.2 12.6 34.2 15.4 90 92 A L - 0 0 15 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.369 1.1-128.3 -77.4 147.6 10.4 34.1 18.5 91 93 A S - 0 0 28 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.391 14.8-141.7 -72.7 162.9 6.8 35.3 19.0 92 94 A I B >> -O 96 0C 80 4,-2.4 4,-3.0 6,-0.1 3,-3.0 -0.856 22.5-132.6-128.9 94.7 6.0 37.6 22.0 93 95 A P T 34 S+ 0 0 116 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.216 93.0 19.7 -55.9 139.3 2.6 36.5 23.3 94 96 A G T 34 S+ 0 0 49 1,-0.1 102,-0.4 2,-0.0 101,-0.1 0.214 136.4 38.5 85.7 -11.8 0.5 39.6 23.8 95 97 A K T <4 S+ 0 0 136 -3,-3.0 2,-0.4 1,-0.3 -1,-0.1 0.622 115.6 27.9-136.5 -46.3 2.7 41.6 21.5 96 98 A K B < -O 92 0C 30 -4,-3.0 -4,-2.4 1,-0.1 -1,-0.3 -0.988 51.1-176.1-137.8 119.3 3.9 39.8 18.4 97 99 A A + 0 0 5 -2,-0.4 -1,-0.1 -6,-0.2 -6,-0.1 0.862 57.6 83.3 -86.2 -43.6 2.0 36.9 16.8 98 100 A V + 0 0 27 110,-0.1 2,-0.3 89,-0.1 89,-0.2 -0.294 49.4 171.5 -70.1 147.8 4.3 35.8 14.0 99 101 A E E + J 0 186B 9 87,-1.7 87,-3.0 -8,-0.1 2,-0.3 -0.973 6.0 171.3-146.7 158.7 7.3 33.4 14.6 100 102 A S E -IJ 89 185B 4 -11,-2.2 -11,-3.3 -2,-0.3 2,-0.4 -0.990 30.2-127.9-161.4 171.0 9.6 31.7 12.2 101 103 A F E -IJ 88 184B 0 83,-1.6 83,-3.2 -2,-0.3 2,-0.4 -0.995 24.5-165.0-131.5 127.4 12.6 29.6 11.4 102 104 A C E +IJ 87 183B 4 -15,-2.6 -15,-2.3 -2,-0.4 2,-0.3 -0.899 8.0 178.4-114.3 139.4 15.2 30.7 8.9 103 105 A Y E - 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0 0 156 -3,-0.7 -3,-0.2 -4,-0.4 -2,-0.1 0.858 38.0-176.4 61.1 44.0 33.5 35.2 8.8 119 121 A T > < - 0 0 16 -5,-2.5 3,-1.7 -6,-0.1 -1,-0.2 -0.464 33.1 -96.8 -75.9 133.3 32.2 37.0 5.7 120 122 A P T 3 S+ 0 0 62 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.144 105.5 21.0 -52.1 146.0 28.9 38.9 6.6 121 123 A T T 3 S+ 0 0 18 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.214 98.6 107.1 75.3 -1.6 25.5 37.2 5.8 122 124 A H < + 0 0 14 -3,-1.7 2,-0.3 -8,-0.2 -1,-0.2 -0.886 42.5 156.5-102.4 132.5 27.1 33.7 5.7 123 125 A E - 0 0 17 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.976 45.2-108.9-146.5 153.8 26.3 31.5 8.8 124 126 A V - 0 0 58 -2,-0.3 -15,-0.1 -9,-0.1 -38,-0.1 -0.779 46.2-111.8 -77.6 129.2 26.2 27.8 9.6 125 127 A N - 0 0 15 -2,-0.5 2,-0.4 -17,-0.5 -22,-0.1 -0.232 23.7-142.1 -59.1 150.7 22.6 26.7 10.0 126 128 A V - 0 0 37 -55,-0.1 -39,-0.1 -3,-0.0 -55,-0.1 -0.884 19.2-168.2-112.1 146.1 21.3 25.7 13.4 127 129 A W - 0 0 42 -2,-0.4 3,-0.1 1,-0.0 -24,-0.0 -0.935 21.7-110.3-135.8 148.1 18.9 22.7 13.8 128 130 A P - 0 0 15 0, 0.0 2,-0.2 0, 0.0 9,-0.1 -0.220 59.0 -67.9 -69.2 168.6 16.6 21.3 16.5 129 131 A D >> - 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