==== 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 07-FEB-05 2BJS . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR L.A.MCNEILL,M.SAMI,I.J.CLIFTON,N.I.BURZLAFF . 320 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14671.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 213 66.6 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 16.9 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 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 22.8 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 1 0 0 0 0 1 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 0.000 360.0 360.0 360.0-156.5 -14.0 46.7 -1.4 2 4 A V - 0 0 60 1,-0.0 236,-0.1 234,-0.0 234,-0.1 -0.887 360.0-118.3-114.9 138.8 -10.6 46.2 -3.0 3 5 A S - 0 0 80 -2,-0.4 236,-2.3 234,-0.4 2,-0.4 -0.272 32.7-110.0 -72.2 152.1 -9.9 45.2 -6.6 4 6 A K B -a 239 0A 134 234,-0.2 2,-0.2 226,-0.0 236,-0.2 -0.746 31.4-121.8 -85.6 132.0 -8.2 41.9 -7.4 5 7 A A - 0 0 1 234,-3.0 2,-0.9 -2,-0.4 236,-0.3 -0.510 23.8-110.6 -67.5 146.5 -4.7 42.1 -8.8 6 8 A N + 0 0 100 -2,-0.2 31,-0.4 234,-0.1 33,-0.4 -0.605 49.8 161.8 -75.8 107.4 -3.8 40.6 -12.1 7 9 A V - 0 0 14 -2,-0.9 33,-0.2 31,-0.1 -1,-0.1 -0.836 24.9-153.7-131.7 89.9 -1.6 37.7 -11.1 8 10 A P - 0 0 43 0, 0.0 33,-2.7 0, 0.0 2,-0.6 -0.282 14.5-123.7 -69.7 153.6 -1.4 35.2 -14.0 9 11 A K E -f 41 0B 113 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.886 30.3-165.2 -91.4 115.3 -0.8 31.5 -13.6 10 12 A I E -f 42 0B 0 31,-3.0 33,-2.6 -2,-0.6 2,-0.8 -0.919 19.4-136.7-110.6 121.6 2.3 30.6 -15.8 11 13 A D E -f 43 0B 66 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.650 25.3-179.4 -74.8 106.3 3.1 27.0 -16.6 12 14 A V > + 0 0 0 31,-2.2 3,-2.2 -2,-0.8 4,-0.3 0.453 49.0 106.8 -92.6 1.0 6.9 27.1 -16.1 13 15 A S G > + 0 0 53 30,-0.4 3,-1.9 1,-0.3 4,-0.3 0.821 69.4 64.4 -56.1 -33.0 7.5 23.5 -17.0 14 16 A P G > S+ 0 0 36 0, 0.0 3,-1.7 0, 0.0 5,-0.4 0.780 89.0 69.7 -59.6 -25.1 9.1 24.4 -20.4 15 17 A L G < S+ 0 0 1 -3,-2.2 -2,-0.2 1,-0.3 141,-0.1 0.633 93.8 56.8 -68.5 -13.1 12.0 26.1 -18.4 16 18 A F G < S+ 0 0 107 -3,-1.9 -1,-0.3 -4,-0.3 2,-0.1 0.493 110.1 49.8 -89.7 -6.2 13.2 22.6 -17.3 17 19 A G S < S- 0 0 30 -3,-1.7 6,-0.0 -4,-0.3 0, 0.0 -0.228 88.0 -98.2-122.8-153.3 13.6 21.3 -20.9 18 20 A D S S+ 0 0 142 -2,-0.1 2,-1.1 5,-0.0 3,-0.1 0.072 71.8 114.1-126.6 17.9 15.0 22.0 -24.3 19 21 A D > - 0 0 95 -5,-0.4 4,-2.2 1,-0.2 5,-0.2 -0.806 45.1-170.7 -94.6 97.4 12.2 23.4 -26.4 20 22 A Q H > S+ 0 0 102 -2,-1.1 4,-2.1 2,-0.2 -1,-0.2 0.873 79.6 49.9 -65.8 -39.3 13.6 26.9 -26.9 21 23 A A H > S+ 0 0 53 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.923 110.7 51.1 -63.7 -39.6 10.5 28.5 -28.6 22 24 A A H > S+ 0 0 13 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.889 108.8 51.7 -62.8 -41.7 8.3 27.2 -25.7 23 25 A K H X S+ 0 0 4 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.895 107.8 52.6 -61.9 -40.9 10.8 28.7 -23.2 24 26 A M H X S+ 0 0 105 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.897 105.8 53.4 -60.7 -36.8 10.5 32.0 -25.1 25 27 A R H X S+ 0 0 146 -4,-2.3 4,-1.3 2,-0.2 -1,-0.2 0.859 110.3 47.2 -67.2 -32.7 6.7 31.9 -24.8 26 28 A V H X S+ 0 0 4 -4,-1.7 4,-2.2 2,-0.2 3,-0.3 0.936 109.7 54.4 -66.5 -45.6 7.2 31.4 -21.0 27 29 A A H X S+ 0 0 3 -4,-2.6 4,-2.8 1,-0.3 -2,-0.2 0.891 104.7 54.4 -56.6 -39.1 9.7 34.3 -20.9 28 30 A Q H X S+ 0 0 116 -4,-2.5 4,-2.6 1,-0.2 -1,-0.3 0.901 108.1 48.7 -63.1 -40.8 7.1 36.5 -22.6 29 31 A Q H X S+ 0 0 72 -4,-1.3 4,-2.3 -3,-0.3 -1,-0.2 0.887 111.1 50.2 -66.4 -38.4 4.6 35.7 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.916 111.0 49.8 -61.4 -45.9 7.2 36.5 -17.3 31 33 A D H X S+ 0 0 17 -4,-2.8 4,-1.7 -5,-0.2 -2,-0.2 0.945 110.6 49.3 -57.4 -49.3 7.9 39.8 -19.0 32 34 A A H X S+ 0 0 40 -4,-2.6 4,-0.7 2,-0.2 3,-0.2 0.924 114.3 44.4 -61.5 -43.4 4.3 40.8 -19.2 33 35 A A H ><>S+ 0 0 5 -4,-2.3 5,-2.4 1,-0.2 3,-0.8 0.922 111.8 53.1 -67.6 -36.9 3.7 40.0 -15.5 34 36 A S H 3<5S+ 0 0 8 -4,-2.6 230,-0.5 1,-0.3 -1,-0.2 0.765 112.0 45.5 -70.7 -28.7 6.9 41.7 -14.4 35 37 A R H 3<5S+ 0 0 154 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.515 118.4 44.6 -86.9 -14.4 5.8 44.9 -16.3 36 38 A D T <<5S- 0 0 101 -3,-0.8 -3,-0.1 -4,-0.7 -2,-0.1 0.571 135.7 -21.9-100.2-108.8 2.2 44.8 -14.9 37 39 A T T 5S- 0 0 10 -31,-0.4 -3,-0.2 2,-0.2 -4,-0.1 0.705 82.8-120.9 -81.9 -20.5 1.6 44.1 -11.2 38 40 A G S + 0 0 97 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 -0.624 37.4 168.9 -81.4 85.6 5.5 18.7 -3.5 49 51 A V H > S+ 0 0 14 -2,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.811 70.4 61.4 -73.5 -25.7 4.1 21.7 -1.7 50 52 A Q H > S+ 0 0 130 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.943 107.9 44.8 -65.8 -39.8 1.5 19.7 0.3 51 53 A R H > S+ 0 0 116 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.910 110.4 54.0 -72.6 -40.8 4.4 17.7 1.9 52 54 A L H X S+ 0 0 1 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.926 111.0 47.0 -51.8 -50.7 6.4 20.9 2.5 53 55 A S H X S+ 0 0 27 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.902 113.3 48.6 -60.8 -44.6 3.3 22.3 4.3 54 56 A Q H X S+ 0 0 69 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.923 113.2 45.0 -60.3 -48.1 2.8 19.1 6.3 55 57 A K H X S+ 0 0 63 -4,-2.8 4,-2.0 2,-0.2 -1,-0.2 0.869 114.4 50.5 -65.5 -40.2 6.5 18.8 7.4 56 58 A T H X S+ 0 0 2 -4,-2.2 4,-2.9 -5,-0.3 5,-0.2 0.927 109.9 49.4 -63.6 -44.3 6.5 22.6 8.3 57 59 A K H X S+ 0 0 93 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.905 107.9 54.1 -59.3 -46.8 3.3 22.3 10.3 58 60 A E H X S+ 0 0 91 -4,-2.4 4,-0.8 2,-0.2 -1,-0.2 0.924 113.7 43.9 -56.5 -42.0 4.8 19.3 12.3 59 61 A F H >X S+ 0 0 4 -4,-2.0 4,-2.1 1,-0.2 3,-0.8 0.968 115.1 45.7 -63.5 -57.3 7.9 21.4 13.1 60 62 A H H 3< S+ 0 0 4 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.846 115.1 47.0 -58.2 -39.1 6.0 24.6 14.0 61 63 A M H 3< S+ 0 0 93 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.622 118.0 40.7 -83.0 -16.6 3.4 22.9 16.2 62 64 A S H << S+ 0 0 58 -3,-0.8 -2,-0.2 -4,-0.8 -1,-0.2 0.683 83.3 105.0-105.8 -19.8 5.9 20.7 18.1 63 65 A I < - 0 0 11 -4,-2.1 70,-0.0 -5,-0.1 -4,-0.0 -0.341 60.8-145.7 -65.9 140.8 8.8 23.0 18.8 64 66 A T > - 0 0 54 1,-0.1 4,-2.1 -2,-0.1 3,-0.2 -0.593 24.0-104.3-106.3 164.8 8.9 24.1 22.5 65 67 A P H > S+ 0 0 91 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.907 120.2 55.5 -54.6 -36.9 9.9 27.3 24.2 66 68 A E H > S+ 0 0 124 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.940 108.3 47.0 -61.3 -45.8 13.1 25.8 25.4 67 69 A E H > S+ 0 0 14 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.881 107.5 57.5 -65.9 -37.0 14.1 24.8 21.9 68 70 A K H X S+ 0 0 31 -4,-2.1 4,-0.7 2,-0.2 3,-0.3 0.944 107.6 46.6 -63.1 -43.8 13.2 28.3 20.5 69 71 A W H >< S+ 0 0 133 -4,-2.1 3,-1.0 1,-0.2 -1,-0.2 0.932 110.9 53.7 -61.5 -41.2 15.7 29.9 23.0 70 72 A D H 3< S+ 0 0 109 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.785 117.6 35.5 -65.1 -24.9 18.3 27.4 22.0 71 73 A L H 3< S+ 0 0 11 -4,-1.5 17,-2.3 -3,-0.3 -1,-0.3 0.351 91.7 133.8-102.9 -3.1 18.0 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 -0.239 54.4-122.7 -63.9 143.2 17.3 31.9 18.7 73 75 A I >> - 0 0 10 15,-2.2 3,-2.1 12,-0.1 4,-1.5 -0.233 39.9 -94.9 -69.0 167.4 19.0 34.6 16.6 74 76 A R T 34 S+ 0 0 110 9,-2.9 10,-0.1 6,-0.4 -1,-0.1 0.737 119.9 70.9 -62.4 -23.3 20.9 37.3 18.5 75 77 A A T 34 S+ 0 0 79 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.785 115.7 25.3 -61.7 -27.5 18.0 39.7 18.5 76 78 A Y T <4 S+ 0 0 65 -3,-2.1 2,-0.4 1,-0.2 -2,-0.2 0.563 130.0 39.5-109.3 -17.3 16.3 37.3 21.0 77 79 A N >< - 0 0 21 -4,-1.5 3,-1.9 3,-0.1 -1,-0.2 -0.882 58.9-162.1-143.4 106.8 19.4 35.7 22.7 78 80 A K T 3 S+ 0 0 181 -2,-0.4 3,-0.4 1,-0.3 -4,-0.1 0.655 88.3 69.3 -63.1 -22.0 22.5 37.6 23.4 79 81 A E T 3 S+ 0 0 173 1,-0.2 2,-0.5 2,-0.1 -1,-0.3 0.650 89.6 66.6 -70.7 -14.8 24.6 34.4 23.7 80 82 A H X + 0 0 39 -3,-1.9 3,-2.1 1,-0.2 -6,-0.4 -0.361 54.1 152.1-107.9 59.6 24.2 33.8 20.0 81 83 A Q T 3 S+ 0 0 104 -2,-0.5 -1,-0.2 -3,-0.4 -7,-0.1 0.737 71.7 57.9 -66.0 -19.3 26.2 36.7 18.5 82 84 A D T 3 S+ 0 0 128 -3,-0.2 2,-1.0 1,-0.1 -1,-0.3 0.534 89.3 85.9 -83.2 -12.3 27.1 34.7 15.3 83 85 A Q < + 0 0 21 -3,-2.1 -9,-2.9 1,-0.2 -8,-0.3 -0.746 39.5 133.1 -93.4 91.3 23.3 34.2 14.5 84 86 A V S S+ 0 0 71 -2,-1.0 -1,-0.2 -11,-0.2 -9,-0.2 0.851 85.9 10.5 -98.0 -45.5 22.1 37.2 12.6 85 87 A R S S+ 0 0 17 -3,-0.3 2,-0.4 1,-0.1 17,-0.1 0.821 114.7 69.0 -98.7 -52.4 20.2 35.5 9.8 86 88 A A S S+ 0 0 0 15,-0.1 2,-0.3 -14,-0.1 17,-0.2 -0.682 81.3 34.2 -89.3 133.2 19.9 31.7 10.7 87 89 A G E S- I 0 102B 0 15,-2.2 15,-2.6 -2,-0.4 2,-0.4 -0.907 91.5 -21.1 130.2-162.0 17.8 30.4 13.5 88 90 A Y E -hI 72 101B 0 -17,-2.3 -15,-2.2 -2,-0.3 2,-0.6 -0.750 37.7-159.9 -91.9 136.2 14.6 31.0 15.3 89 91 A Y E - I 0 100B 61 11,-3.2 11,-2.1 -2,-0.4 2,-0.0 -0.957 29.2-140.5-113.9 105.9 12.7 34.4 15.4 90 92 A L - 0 0 15 -2,-0.6 2,-0.2 9,-0.2 8,-0.1 -0.300 2.2-127.5 -78.3 151.9 10.5 34.2 18.4 91 93 A S - 0 0 29 6,-0.1 6,-0.2 -2,-0.0 8,-0.1 -0.469 15.1-142.7 -76.1 165.9 6.9 35.4 18.9 92 94 A I B >> -O 96 0C 82 4,-2.3 4,-2.9 -2,-0.2 3,-2.9 -0.892 23.1-130.6-132.5 91.6 6.2 37.7 21.9 93 95 A P T 34 S+ 0 0 117 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.277 93.1 20.3 -54.4 137.6 2.8 36.7 23.2 94 96 A G T 34 S+ 0 0 49 1,-0.1 102,-0.4 2,-0.0 103,-0.1 0.183 136.5 37.2 87.4 -13.1 0.6 39.8 23.7 95 97 A K T <4 S+ 0 0 134 -3,-2.9 2,-0.4 1,-0.3 -1,-0.1 0.613 115.2 31.2-133.8 -46.5 2.8 41.8 21.3 96 98 A K B < -O 92 0C 53 -4,-2.9 -4,-2.3 1,-0.1 -1,-0.3 -0.978 51.6-177.9-131.6 113.9 4.2 39.9 18.3 97 99 A A + 0 0 8 -2,-0.4 -1,-0.1 -6,-0.2 -6,-0.1 0.888 57.6 82.3 -82.8 -42.8 2.2 37.1 16.8 98 100 A V + 0 0 35 110,-0.1 2,-0.3 89,-0.1 89,-0.2 -0.310 50.2 173.6 -67.9 148.7 4.5 35.9 14.0 99 101 A E E + J 0 186B 8 87,-1.7 87,-3.0 -8,-0.1 2,-0.3 -0.974 5.7 174.4-146.6 160.3 7.4 33.6 14.5 100 102 A S E -IJ 89 185B 13 -11,-2.1 -11,-3.2 -2,-0.3 2,-0.4 -0.986 27.6-132.8-162.2 165.0 9.7 31.9 12.1 101 103 A F E -IJ 88 184B 0 83,-1.4 83,-3.0 -2,-0.3 2,-0.4 -0.998 23.5-164.3-126.8 124.5 12.8 29.7 11.4 102 104 A C E +IJ 87 183B 4 -15,-2.6 -15,-2.2 -2,-0.4 2,-0.3 -0.916 8.4 178.0-112.5 138.1 15.4 30.8 8.8 103 105 A Y E - 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0 0 150 -3,-1.1 -3,-0.2 -4,-0.2 -2,-0.1 0.856 37.4-175.2 60.6 41.5 33.9 35.2 8.8 119 121 A T > < - 0 0 15 -5,-2.5 3,-1.7 -6,-0.1 -1,-0.2 -0.450 31.5 -98.4 -69.2 134.5 32.5 37.0 5.8 120 122 A P T 3 S+ 0 0 51 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.137 105.2 23.2 -51.6 148.4 29.3 39.0 6.5 121 123 A T T 3 S+ 0 0 20 1,-0.2 2,-0.5 194,-0.1 -2,-0.1 0.229 98.0 106.9 74.7 -5.0 26.0 37.3 5.7 122 124 A H < + 0 0 15 -3,-1.7 2,-0.3 -8,-0.2 -1,-0.2 -0.898 40.8 156.4-102.4 130.1 27.4 33.8 5.8 123 125 A E - 0 0 19 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.978 44.0-110.5-144.9 156.5 26.6 31.5 8.7 124 126 A V - 0 0 58 -2,-0.3 -15,-0.1 -42,-0.1 -38,-0.1 -0.767 46.7-112.3 -83.1 127.0 26.4 27.8 9.6 125 127 A N - 0 0 17 -2,-0.5 2,-0.3 -17,-0.5 -22,-0.1 -0.207 22.8-140.4 -58.9 150.4 22.8 26.8 10.0 126 128 A V - 0 0 37 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.883 19.7-169.0-111.4 143.6 21.4 25.7 13.4 127 129 A W - 0 0 41 -2,-0.3 3,-0.1 -24,-0.0 -24,-0.0 -0.967 22.3-110.4-134.5 147.3 19.0 22.8 13.8 128 130 A P - 0 0 13 0, 0.0 2,-0.1 0, 0.0 9,-0.1 -0.181 59.1 -69.4 -66.8 168.0 16.8 21.4 16.5 129 131 A D >> - 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