==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 13-JUN-06 2IVJ . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR A.R.HOWARD-JONES,J.M.ELKINS,I.J.CLIFTON,P.L.ROACH, . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14691.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 215 65.3 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 . 25 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 9.4 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 0 176 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 172.4 -14.2 46.6 -1.5 2 4 A V - 0 0 64 234,-0.0 236,-0.1 236,-0.0 2,-0.1 -0.934 360.0-118.7-111.3 135.3 -10.7 46.0 -2.8 3 5 A S - 0 0 79 -2,-0.4 236,-2.1 234,-0.4 2,-0.4 -0.388 29.5-106.0 -71.5 152.7 -10.2 44.9 -6.4 4 6 A K B -a 239 0A 106 234,-0.2 236,-0.2 -2,-0.1 2,-0.1 -0.664 34.7-123.6 -78.8 129.0 -8.5 41.6 -7.2 5 7 A A - 0 0 1 234,-3.0 2,-0.8 -2,-0.4 236,-0.3 -0.469 24.5-109.3 -68.9 143.6 -4.9 42.0 -8.6 6 8 A N + 0 0 75 -2,-0.1 33,-0.4 234,-0.1 31,-0.4 -0.670 49.6 162.6 -73.4 107.6 -4.1 40.4 -12.0 7 9 A V - 0 0 9 -2,-0.8 33,-0.2 31,-0.1 -1,-0.0 -0.833 23.8-154.5-130.8 91.1 -1.8 37.5 -11.0 8 10 A P - 0 0 55 0, 0.0 33,-2.8 0, 0.0 2,-0.6 -0.294 14.2-124.7 -69.2 152.8 -1.6 35.1 -13.9 9 11 A K E -f 41 0B 91 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.879 29.5-165.9 -94.6 122.7 -0.9 31.4 -13.6 10 12 A I E -f 42 0B 1 31,-3.2 33,-2.7 -2,-0.6 2,-0.8 -0.959 19.8-135.3-116.3 122.8 2.1 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 -0.704 25.6-179.7 -75.1 108.4 3.0 27.0 -16.5 12 14 A V > + 0 0 0 31,-2.2 3,-2.0 -2,-0.8 4,-0.3 0.390 47.9 107.7 -95.2 1.5 6.8 27.1 -16.0 13 15 A S G > + 0 0 52 30,-0.4 3,-1.9 1,-0.3 4,-0.3 0.830 69.3 63.7 -54.9 -35.1 7.4 23.4 -16.9 14 16 A P G > S+ 0 0 35 0, 0.0 3,-1.6 0, 0.0 5,-0.4 0.791 89.2 70.5 -59.5 -21.9 9.1 24.3 -20.2 15 17 A L G < S+ 0 0 1 -3,-2.0 -2,-0.2 1,-0.3 141,-0.1 0.642 94.2 55.0 -70.0 -12.7 11.9 26.1 -18.3 16 18 A F G < S+ 0 0 106 -3,-1.9 -1,-0.3 -4,-0.3 -3,-0.1 0.536 109.0 58.2 -88.8 -8.9 13.1 22.7 -17.0 17 19 A G S < S- 0 0 31 -3,-1.6 0, 0.0 -4,-0.3 0, 0.0 -0.132 86.8-105.5-112.1-160.2 13.4 21.3 -20.6 18 20 A D S S+ 0 0 143 -2,-0.1 2,-1.1 5,-0.0 3,-0.1 0.096 73.0 114.9-124.2 18.6 15.1 21.9 -24.0 19 21 A D > - 0 0 93 -5,-0.4 4,-2.3 1,-0.2 5,-0.2 -0.792 43.7-173.6 -90.1 96.7 12.3 23.3 -26.1 20 22 A Q H > S+ 0 0 102 -2,-1.1 4,-2.0 1,-0.2 -1,-0.2 0.878 79.7 51.8 -67.2 -39.2 13.7 26.8 -26.7 21 23 A A H > S+ 0 0 53 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.927 110.6 49.2 -59.6 -45.2 10.6 28.2 -28.5 22 24 A A H > S+ 0 0 15 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.899 108.5 54.2 -62.0 -40.6 8.4 27.0 -25.6 23 25 A K H X S+ 0 0 2 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.882 105.9 52.7 -60.9 -39.3 10.8 28.6 -23.1 24 26 A M H X S+ 0 0 105 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.893 105.7 53.5 -64.4 -38.0 10.4 31.9 -25.0 25 27 A R H X S+ 0 0 150 -4,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.874 110.9 46.6 -65.4 -32.7 6.6 31.7 -24.8 26 28 A V H X S+ 0 0 4 -4,-1.8 4,-2.2 2,-0.2 3,-0.3 0.932 109.2 55.3 -68.9 -45.7 7.0 31.3 -21.0 27 29 A A H X S+ 0 0 2 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.880 104.2 54.2 -53.7 -41.0 9.5 34.2 -20.9 28 30 A Q H X S+ 0 0 114 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.894 107.2 50.3 -62.2 -40.5 6.9 36.4 -22.6 29 31 A Q H X S+ 0 0 72 -4,-1.2 4,-2.4 -3,-0.3 -2,-0.2 0.896 111.1 48.7 -63.6 -40.3 4.4 35.6 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.929 110.9 51.3 -63.6 -44.3 7.0 36.4 -17.2 31 33 A D H X S+ 0 0 16 -4,-2.8 4,-1.7 1,-0.2 -2,-0.2 0.940 111.1 47.8 -56.9 -49.1 7.7 39.7 -19.0 32 34 A A H X S+ 0 0 41 -4,-2.6 4,-1.0 1,-0.2 -1,-0.2 0.919 114.3 45.3 -60.3 -46.6 4.0 40.6 -19.2 33 35 A A H <>S+ 0 0 4 -4,-2.4 5,-2.4 1,-0.2 3,-0.5 0.905 111.9 52.3 -65.7 -39.1 3.4 39.8 -15.5 34 36 A S H <5S+ 0 0 7 -4,-2.8 230,-0.5 1,-0.2 -1,-0.2 0.774 111.9 46.3 -68.3 -28.7 6.6 41.7 -14.4 35 37 A R H <5S+ 0 0 153 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.609 118.2 44.4 -85.9 -16.6 5.5 44.8 -16.4 36 38 A D T <5S- 0 0 107 -4,-1.0 -3,-0.1 -3,-0.5 -2,-0.1 0.590 135.3 -22.4 -95.6-112.2 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 0.688 82.5-121.6 -78.0 -19.1 1.3 44.0 -11.2 38 40 A G S + 0 0 98 -2,-0.4 4,-1.9 1,-0.2 5,-0.1 -0.611 37.1 169.4 -81.8 88.2 5.4 18.6 -3.5 49 51 A V H > + 0 0 14 -2,-1.7 4,-2.6 2,-0.2 -1,-0.2 0.783 69.7 60.9 -75.9 -26.2 4.0 21.6 -1.6 50 52 A Q H > S+ 0 0 127 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.935 108.1 45.0 -66.6 -38.9 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 0.914 110.6 54.2 -70.5 -40.0 4.3 17.6 2.0 52 54 A L H X S+ 0 0 1 -4,-1.9 4,-2.4 1,-0.2 5,-0.2 0.950 110.8 47.0 -52.1 -50.8 6.3 20.8 2.5 53 55 A S H X S+ 0 0 27 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.903 113.0 48.5 -60.2 -40.6 3.2 22.2 4.4 54 56 A Q H X S+ 0 0 71 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.932 112.9 45.7 -69.1 -45.4 2.8 19.0 6.4 55 57 A K H X S+ 0 0 63 -4,-3.0 4,-1.9 2,-0.2 -1,-0.2 0.887 113.8 50.3 -65.9 -38.0 6.4 18.8 7.5 56 58 A T H X S+ 0 0 2 -4,-2.4 4,-2.9 -5,-0.3 5,-0.2 0.923 110.0 49.9 -65.5 -43.3 6.5 22.5 8.3 57 59 A K H X S+ 0 0 109 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.925 107.3 54.2 -59.7 -45.2 3.3 22.2 10.4 58 60 A E H X S+ 0 0 92 -4,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.917 113.0 44.2 -56.7 -42.5 4.8 19.2 12.3 59 61 A F H >X S+ 0 0 4 -4,-1.9 4,-2.1 2,-0.2 3,-0.9 0.959 114.5 46.4 -63.6 -55.9 7.8 21.3 13.2 60 62 A H H 3< S+ 0 0 5 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.856 115.3 46.5 -58.5 -37.9 5.9 24.5 14.1 61 63 A M H 3< S+ 0 0 90 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.594 117.9 40.6 -86.8 -10.7 3.4 22.7 16.3 62 64 A S H << S+ 0 0 58 -3,-0.9 -2,-0.2 -4,-0.8 -1,-0.2 0.639 84.2 105.7-108.8 -20.0 5.9 20.5 18.2 63 65 A I < - 0 0 12 -4,-2.1 70,-0.0 -5,-0.1 -4,-0.0 -0.377 61.4-143.7 -63.4 138.5 8.8 22.9 18.8 64 66 A T > - 0 0 54 1,-0.1 4,-2.1 -2,-0.1 5,-0.2 -0.603 23.1-108.3-103.2 161.5 8.9 24.0 22.5 65 67 A P H > S+ 0 0 93 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.881 120.0 56.4 -53.9 -37.9 9.8 27.3 24.2 66 68 A E H > S+ 0 0 125 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.948 108.5 46.1 -59.1 -48.4 13.0 25.7 25.5 67 69 A E H > S+ 0 0 13 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.857 107.3 58.2 -64.1 -36.7 14.1 24.8 21.9 68 70 A K H X S+ 0 0 29 -4,-2.1 4,-0.7 2,-0.2 3,-0.4 0.928 108.1 45.2 -61.7 -45.0 13.2 28.3 20.6 69 71 A W H >< S+ 0 0 133 -4,-2.1 3,-0.9 1,-0.2 -1,-0.2 0.925 111.9 52.9 -60.6 -42.4 15.6 30.0 23.0 70 72 A D H 3< S+ 0 0 108 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.747 118.7 35.4 -68.2 -22.7 18.2 27.4 22.2 71 73 A L H 3< S+ 0 0 11 -4,-1.5 17,-2.2 -3,-0.4 -1,-0.3 0.357 91.8 133.4-102.9 -1.4 17.8 28.1 18.4 72 74 A A B << -h 88 0B 0 -3,-0.9 17,-0.2 -4,-0.7 11,-0.1 -0.195 55.8-120.5 -66.7 141.4 17.1 31.9 18.8 73 75 A I >> - 0 0 2 15,-2.3 3,-1.9 12,-0.1 4,-1.7 -0.245 38.9 -96.8 -64.9 165.1 18.8 34.5 16.6 74 76 A R T 34 S+ 0 0 110 9,-3.1 10,-0.1 6,-0.4 -1,-0.1 0.758 119.6 70.8 -63.7 -25.0 20.8 37.2 18.4 75 77 A A T 34 S+ 0 0 54 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.771 115.9 25.9 -58.8 -27.5 17.9 39.7 18.4 76 78 A Y T <4 S+ 0 0 45 -3,-1.9 2,-0.4 1,-0.2 -2,-0.2 0.602 130.4 38.6-107.7 -21.5 16.2 37.4 21.0 77 79 A N >< - 0 0 23 -4,-1.7 3,-2.0 3,-0.1 -1,-0.2 -0.883 58.8-163.2-140.4 105.5 19.3 35.7 22.6 78 80 A K T 3 S+ 0 0 181 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.678 87.8 70.1 -62.2 -18.7 22.5 37.7 23.3 79 81 A E T 3 S+ 0 0 169 1,-0.2 2,-0.7 2,-0.1 -1,-0.3 0.700 89.6 66.3 -69.5 -18.8 24.5 34.4 23.7 80 82 A H X + 0 0 39 -3,-2.0 3,-1.8 1,-0.2 -6,-0.4 -0.423 55.5 154.6-106.7 60.8 24.1 33.8 19.9 81 83 A Q T 3 S+ 0 0 100 -2,-0.7 -1,-0.2 -3,-0.3 -2,-0.1 0.716 71.1 57.4 -63.9 -21.5 26.2 36.6 18.4 82 84 A D T 3 S+ 0 0 127 -3,-0.2 2,-1.2 1,-0.1 3,-0.3 0.640 88.1 85.1 -79.9 -15.8 26.9 34.6 15.2 83 85 A Q < + 0 0 20 -3,-1.8 -9,-3.1 1,-0.2 -8,-0.3 -0.684 39.8 135.9 -94.6 86.4 23.2 34.1 14.5 84 86 A V S S+ 0 0 72 -2,-1.2 -1,-0.2 -11,-0.2 -9,-0.2 0.873 86.9 7.6 -90.6 -46.0 22.1 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 0.832 114.9 69.9-101.9 -50.3 20.0 35.5 9.9 86 88 A A S S+ 0 0 0 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.644 80.2 37.3 -90.1 131.3 19.7 31.8 10.7 87 89 A G E S- I 0 102B 0 15,-2.1 15,-2.5 -2,-0.4 2,-0.4 -0.899 91.1 -21.3 135.5-160.5 17.7 30.4 13.6 88 90 A Y E -hI 72 101B 0 -17,-2.2 -15,-2.3 -2,-0.3 2,-0.6 -0.699 38.9-159.5 -94.2 136.1 14.4 30.9 15.5 89 91 A Y E - I 0 100B 26 11,-3.1 11,-2.1 -2,-0.4 2,-0.1 -0.965 27.6-141.7-112.3 106.0 12.6 34.3 15.5 90 92 A L - 0 0 16 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.368 1.6-128.2 -78.4 148.9 10.3 34.2 18.6 91 93 A S - 0 0 28 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.454 13.9-141.3 -75.0 165.5 6.8 35.5 19.0 92 94 A I B >> -O 96 0C 80 4,-2.2 4,-3.1 -2,-0.1 3,-2.8 -0.882 23.1-131.5-129.7 93.6 6.1 37.7 22.0 93 95 A P T 34 S+ 0 0 117 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.226 92.8 18.9 -52.2 135.6 2.6 36.8 23.3 94 96 A G T 34 S+ 0 0 44 1,-0.1 102,-0.4 100,-0.0 103,-0.1 0.219 136.3 39.0 88.1 -11.8 0.5 39.8 23.8 95 97 A K T <4 S+ 0 0 135 -3,-2.8 2,-0.4 1,-0.3 -1,-0.1 0.622 116.0 28.1-135.0 -44.6 2.7 41.9 21.4 96 98 A K B < -O 92 0C 30 -4,-3.1 -4,-2.2 1,-0.1 -1,-0.3 -0.984 51.7-176.1-137.7 118.7 4.0 40.0 18.4 97 99 A A + 0 0 8 -2,-0.4 -1,-0.1 100,-0.2 -6,-0.1 0.882 57.0 84.0 -84.6 -42.4 2.1 37.1 16.8 98 100 A V + 0 0 26 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.287 48.8 173.1 -71.3 146.1 4.4 35.9 14.1 99 101 A E E + J 0 186B 9 87,-1.8 87,-3.1 -8,-0.1 2,-0.3 -0.971 6.2 169.8-144.2 159.5 7.3 33.5 14.6 100 102 A S E -IJ 89 185B 3 -11,-2.1 -11,-3.1 -2,-0.3 2,-0.4 -0.981 30.2-129.4-163.2 168.8 9.6 31.7 12.2 101 103 A F E -IJ 88 184B 0 83,-1.3 83,-3.0 -2,-0.3 2,-0.4 -0.994 24.4-164.7-132.2 124.9 12.7 29.7 11.5 102 104 A C E +IJ 87 183B 4 -15,-2.5 -15,-2.1 -2,-0.4 2,-0.3 -0.901 8.4 177.7-112.9 137.4 15.2 30.8 8.9 103 105 A Y E - 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0 0 161 -3,-0.8 -3,-0.2 -4,-0.4 -2,-0.1 0.846 37.5-175.8 59.6 38.1 33.6 35.3 8.8 119 121 A T > < - 0 0 15 -5,-2.3 3,-1.6 -6,-0.1 -1,-0.2 -0.443 32.6 -97.4 -64.4 131.8 32.2 37.1 5.7 120 122 A P T 3 S+ 0 0 53 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.142 105.3 22.7 -50.4 145.3 28.9 39.0 6.5 121 123 A T T 3 S+ 0 0 17 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.218 97.6 106.8 77.8 -6.1 25.6 37.3 5.7 122 124 A H < + 0 0 14 -3,-1.6 2,-0.3 -8,-0.2 -1,-0.2 -0.891 42.1 157.6-101.1 129.3 27.1 33.8 5.8 123 125 A E - 0 0 17 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.976 43.9-111.2-144.9 155.3 26.3 31.6 8.7 124 126 A V - 0 0 61 -2,-0.3 -15,-0.1 -38,-0.1 -38,-0.1 -0.779 46.2-111.4 -84.7 127.8 26.2 27.9 9.6 125 127 A N - 0 0 16 -2,-0.5 2,-0.4 -17,-0.5 -22,-0.1 -0.220 23.1-142.2 -57.7 147.4 22.6 26.7 10.1 126 128 A V - 0 0 37 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.885 19.8-170.1-109.5 143.3 21.3 25.7 13.5 127 129 A W - 0 0 38 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.955 22.9-109.9-132.6 150.7 18.9 22.8 13.8 128 130 A P - 0 0 14 0, 0.0 2,-0.2 0, 0.0 9,-0.1 -0.196 58.6 -68.7 -69.4 171.4 16.7 21.3 16.5 129 131 A D > - 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