==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SYNTHASE 20-JUL-04 1W3X . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR A.DARUZZAMAN,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) . 14534.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 217 66.0 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 . 26 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.7 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 0 159 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 169.0 -14.2 46.4 -1.5 2 4 A V - 0 0 49 234,-0.0 236,-0.1 236,-0.0 2,-0.1 -0.839 360.0-121.9 -85.6 134.2 -10.6 45.8 -2.7 3 5 A S - 0 0 79 -2,-0.4 236,-2.1 234,-0.4 2,-0.4 -0.406 27.6-104.0 -75.7 153.1 -10.2 44.7 -6.3 4 6 A K B -a 239 0A 94 234,-0.2 236,-0.2 -2,-0.1 2,-0.2 -0.616 34.6-126.9 -78.4 130.7 -8.5 41.4 -7.3 5 7 A A - 0 0 4 234,-3.0 2,-0.8 -2,-0.4 236,-0.3 -0.510 25.1-107.7 -72.5 147.0 -5.0 41.8 -8.6 6 8 A N + 0 0 100 -2,-0.2 33,-0.4 234,-0.1 31,-0.4 -0.682 49.2 163.4 -75.6 107.9 -4.1 40.2 -11.9 7 9 A V - 0 0 22 -2,-0.8 33,-0.2 31,-0.1 -1,-0.0 -0.839 23.5-154.2-130.4 93.5 -1.9 37.3 -11.0 8 10 A P - 0 0 45 0, 0.0 33,-2.9 0, 0.0 2,-0.6 -0.306 14.0-125.1 -69.2 154.9 -1.7 34.9 -13.9 9 11 A K E -f 41 0B 112 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.888 29.3-165.7 -99.2 119.5 -1.0 31.3 -13.5 10 12 A I E -f 42 0B 1 31,-3.0 33,-2.6 -2,-0.6 2,-0.9 -0.947 19.8-135.8-111.2 123.2 2.0 30.4 -15.7 11 13 A D E -f 43 0B 65 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.660 25.1-179.6 -75.5 107.8 2.9 26.8 -16.5 12 14 A V > + 0 0 0 31,-2.1 3,-2.1 -2,-0.9 4,-0.3 0.420 48.3 108.2 -93.1 2.4 6.7 26.9 -16.0 13 15 A S G > + 0 0 52 30,-0.4 3,-2.0 1,-0.3 4,-0.4 0.837 68.9 63.8 -55.0 -35.3 7.3 23.2 -16.9 14 16 A P G > S+ 0 0 34 0, 0.0 3,-1.5 0, 0.0 5,-0.4 0.785 89.4 70.2 -57.6 -24.1 9.0 24.1 -20.2 15 17 A L G < S+ 0 0 1 -3,-2.1 -2,-0.2 1,-0.3 141,-0.1 0.655 93.6 55.7 -71.2 -10.2 11.7 25.8 -18.3 16 18 A F G < S+ 0 0 106 -3,-2.0 -1,-0.3 -4,-0.3 -3,-0.1 0.582 108.7 55.8 -91.3 -9.7 12.9 22.5 -17.1 17 19 A G S < S- 0 0 29 -3,-1.5 6,-0.0 -4,-0.4 0, 0.0 -0.117 86.9-102.9-112.6-159.1 13.3 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 0.077 73.5 113.9-122.3 20.8 15.0 21.7 -24.0 19 21 A D > - 0 0 92 -5,-0.4 4,-2.0 1,-0.2 5,-0.2 -0.799 44.4-173.0 -93.3 95.2 12.2 23.0 -26.2 20 22 A Q H > S+ 0 0 102 -2,-1.1 4,-2.1 1,-0.2 -1,-0.2 0.862 80.3 51.6 -62.2 -39.6 13.6 26.5 -26.7 21 23 A A H > S+ 0 0 51 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.915 109.5 50.1 -63.4 -44.7 10.5 27.9 -28.5 22 24 A A H > S+ 0 0 14 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.888 108.5 53.5 -60.3 -38.9 8.3 26.7 -25.7 23 25 A K H X S+ 0 0 3 -4,-2.0 4,-2.7 1,-0.2 -1,-0.2 0.882 105.3 54.5 -62.2 -41.8 10.7 28.4 -23.2 24 26 A M H X S+ 0 0 108 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.896 105.0 52.8 -58.6 -40.5 10.3 31.7 -25.1 25 27 A R H X S+ 0 0 149 -4,-1.9 4,-1.2 1,-0.2 -1,-0.2 0.867 110.7 47.0 -67.0 -32.6 6.5 31.5 -24.8 26 28 A V H X S+ 0 0 4 -4,-1.6 4,-2.3 2,-0.2 3,-0.2 0.928 109.2 55.4 -67.9 -43.6 6.9 31.1 -21.0 27 29 A A H X S+ 0 0 2 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.895 104.1 54.2 -55.9 -41.5 9.4 34.0 -20.9 28 30 A Q H X S+ 0 0 116 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.893 107.4 50.4 -61.4 -39.2 6.8 36.2 -22.6 29 31 A Q H X S+ 0 0 71 -4,-1.2 4,-2.4 -3,-0.2 -1,-0.2 0.895 110.6 48.8 -64.8 -40.7 4.3 35.4 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.916 110.6 52.1 -62.4 -44.7 6.9 36.2 -17.2 31 33 A D H X S+ 0 0 15 -4,-2.8 4,-1.8 -5,-0.2 -2,-0.2 0.952 110.8 47.1 -56.4 -49.3 7.6 39.5 -19.1 32 34 A A H X S+ 0 0 41 -4,-2.5 4,-1.0 2,-0.2 -2,-0.2 0.924 114.5 45.4 -59.9 -47.3 3.9 40.4 -19.2 33 35 A A H ><>S+ 0 0 5 -4,-2.4 5,-2.4 1,-0.2 3,-0.7 0.928 112.3 52.1 -65.4 -38.1 3.4 39.6 -15.5 34 36 A S H 3<5S+ 0 0 7 -4,-2.7 230,-0.5 1,-0.3 -1,-0.2 0.789 111.9 46.0 -67.5 -30.5 6.5 41.5 -14.5 35 37 A R H 3<5S+ 0 0 153 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.597 118.5 44.9 -85.5 -16.1 5.5 44.6 -16.4 36 38 A D T <<5S- 0 0 103 -4,-1.0 -3,-0.1 -3,-0.7 -2,-0.1 0.583 135.0 -22.7 -95.6-112.6 1.9 44.4 -14.9 37 39 A T T 5S- 0 0 10 -31,-0.4 -3,-0.1 2,-0.2 -4,-0.1 0.710 82.1-122.5 -77.3 -20.0 1.3 43.8 -11.2 38 40 A G S + 0 0 97 -2,-0.4 4,-1.7 1,-0.2 5,-0.1 -0.624 36.9 168.9 -84.0 87.0 5.4 18.5 -3.5 49 51 A V H > S+ 0 0 14 -2,-1.6 4,-2.5 1,-0.2 -1,-0.2 0.767 70.1 61.2 -76.0 -26.7 4.1 21.5 -1.6 50 52 A Q H > S+ 0 0 126 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.925 107.1 45.7 -63.6 -41.3 1.5 19.5 0.4 51 53 A R H > S+ 0 0 114 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.902 110.2 54.2 -69.7 -41.0 4.3 17.5 1.9 52 54 A L H X S+ 0 0 2 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.950 110.3 47.7 -51.5 -50.6 6.3 20.7 2.6 53 55 A S H X S+ 0 0 27 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.925 112.5 48.6 -59.4 -41.4 3.2 22.0 4.4 54 56 A Q H X S+ 0 0 79 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.931 112.8 45.7 -68.1 -44.5 2.8 18.9 6.4 55 57 A K H X S+ 0 0 65 -4,-3.0 4,-1.8 1,-0.2 -1,-0.2 0.887 113.8 50.5 -66.6 -37.2 6.4 18.7 7.5 56 58 A T H X S+ 0 0 2 -4,-2.4 4,-2.8 -5,-0.3 5,-0.2 0.895 109.9 49.7 -66.6 -40.8 6.5 22.3 8.4 57 59 A K H X S+ 0 0 61 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.922 107.4 54.2 -63.4 -43.3 3.3 22.0 10.4 58 60 A E H X S+ 0 0 93 -4,-2.4 4,-0.7 1,-0.2 -1,-0.2 0.917 113.4 44.4 -58.7 -41.1 4.8 19.0 12.3 59 61 A F H >X S+ 0 0 4 -4,-1.8 4,-2.0 2,-0.2 3,-0.8 0.954 114.4 45.8 -64.5 -54.0 7.8 21.2 13.2 60 62 A H H 3< S+ 0 0 4 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.855 115.3 47.1 -62.1 -35.9 5.9 24.4 14.1 61 63 A M H 3< S+ 0 0 94 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.602 117.5 40.5 -87.4 -9.7 3.4 22.6 16.3 62 64 A S H << S+ 0 0 60 -3,-0.8 -2,-0.2 -4,-0.7 -1,-0.2 0.641 84.4 104.6-111.0 -19.6 5.9 20.4 18.2 63 65 A I < - 0 0 11 -4,-2.0 70,-0.0 -5,-0.1 -4,-0.0 -0.384 61.6-143.9 -65.8 137.8 8.8 22.7 18.9 64 66 A T > - 0 0 54 1,-0.1 4,-2.1 -2,-0.0 3,-0.3 -0.611 22.7-107.8-101.6 163.0 8.9 23.9 22.5 65 67 A P H > S+ 0 0 91 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.893 119.3 57.1 -55.6 -35.9 9.8 27.1 24.1 66 68 A E H > S+ 0 0 125 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.923 108.5 46.1 -60.2 -47.5 13.0 25.6 25.4 67 69 A E H > S+ 0 0 13 -3,-0.3 4,-1.5 1,-0.2 -1,-0.2 0.851 107.1 58.5 -64.7 -37.1 14.0 24.7 21.9 68 70 A K H X S+ 0 0 29 -4,-2.1 4,-0.7 2,-0.2 3,-0.3 0.931 108.1 45.1 -61.2 -43.8 13.2 28.1 20.6 69 71 A W H >< S+ 0 0 133 -4,-2.2 3,-1.0 1,-0.2 -1,-0.2 0.934 111.5 53.3 -63.5 -39.0 15.5 29.8 23.0 70 72 A D H 3< S+ 0 0 105 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.746 118.3 36.0 -70.0 -20.8 18.2 27.2 22.2 71 73 A L H 3< S+ 0 0 12 -4,-1.5 17,-2.4 -3,-0.3 -1,-0.3 0.345 91.6 133.6-105.7 1.0 17.8 28.0 18.4 72 74 A A B << -h 88 0B 0 -3,-1.0 17,-0.2 -4,-0.7 11,-0.1 -0.212 55.1-120.4 -65.4 142.0 17.2 31.7 18.7 73 75 A I >> - 0 0 2 15,-2.3 3,-1.9 12,-0.1 4,-1.6 -0.238 40.1 -94.1 -66.7 166.6 18.8 34.4 16.6 74 76 A R T 34 S+ 0 0 25 9,-3.1 10,-0.1 6,-0.4 -1,-0.1 0.765 120.2 69.0 -54.4 -33.5 20.9 37.1 18.3 75 77 A A T 34 S+ 0 0 60 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.761 115.4 26.3 -60.2 -27.4 17.9 39.5 18.4 76 78 A Y T <4 S+ 0 0 45 -3,-1.9 2,-0.4 1,-0.2 -2,-0.2 0.594 129.6 38.9-107.7 -19.8 16.3 37.2 21.0 77 79 A N >< - 0 0 20 -4,-1.6 3,-2.0 3,-0.1 -1,-0.2 -0.885 58.9-163.3-142.7 103.6 19.3 35.5 22.6 78 80 A K T 3 S+ 0 0 177 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.688 87.2 70.8 -61.6 -20.3 22.4 37.5 23.2 79 81 A E T 3 S+ 0 0 167 1,-0.2 2,-0.7 -6,-0.1 -1,-0.3 0.704 88.5 65.9 -67.8 -18.4 24.4 34.3 23.6 80 82 A H X + 0 0 38 -3,-2.0 3,-1.8 1,-0.2 -6,-0.4 -0.442 55.5 156.6-109.8 63.8 24.1 33.5 19.9 81 83 A Q T 3 S+ 0 0 130 -2,-0.7 -1,-0.2 -3,-0.3 -2,-0.1 0.716 71.5 57.4 -64.2 -21.2 26.2 36.3 18.4 82 84 A D T 3 S+ 0 0 141 -3,-0.2 2,-1.2 1,-0.1 3,-0.3 0.615 88.2 86.0 -83.2 -13.9 26.9 34.4 15.2 83 85 A Q < + 0 0 20 -3,-1.8 -9,-3.1 1,-0.2 -8,-0.3 -0.673 39.4 134.7 -95.0 87.8 23.2 34.0 14.4 84 86 A V S S+ 0 0 97 -2,-1.2 -1,-0.2 -11,-0.2 -9,-0.2 0.852 86.2 8.5 -92.7 -43.5 22.1 37.0 12.6 85 87 A R S S+ 0 0 15 -3,-0.3 2,-0.4 1,-0.1 17,-0.1 0.823 115.1 68.8-103.9 -48.5 20.0 35.3 9.8 86 88 A A S S+ 0 0 0 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.653 80.5 37.8 -91.3 133.2 19.7 31.6 10.6 87 89 A G E S- I 0 102B 0 15,-2.1 15,-2.5 -2,-0.4 2,-0.4 -0.896 91.2 -21.6 133.5-162.1 17.7 30.2 13.5 88 90 A Y E -hI 72 101B 0 -17,-2.4 -15,-2.3 -2,-0.3 2,-0.6 -0.693 39.1-159.7 -92.3 136.4 14.5 30.8 15.4 89 91 A Y E - I 0 100B 26 11,-3.2 11,-2.1 -2,-0.4 2,-0.1 -0.952 27.3-141.6-112.9 107.0 12.6 34.1 15.4 90 92 A L - 0 0 16 -2,-0.6 2,-0.2 9,-0.2 8,-0.1 -0.317 1.5-128.5 -78.3 152.2 10.3 34.1 18.5 91 93 A S - 0 0 30 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.461 14.6-139.7 -80.8 165.8 6.8 35.4 19.0 92 94 A I B >> -O 96 0C 79 4,-2.4 4,-3.0 -2,-0.2 3,-2.8 -0.865 22.5-130.9-130.8 93.4 6.1 37.6 21.9 93 95 A P T 34 S+ 0 0 116 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.159 93.3 17.6 -49.5 137.2 2.7 36.6 23.3 94 96 A G T 34 S+ 0 0 47 1,-0.1 102,-0.3 2,-0.0 3,-0.1 0.331 137.0 39.0 80.1 -6.2 0.5 39.7 23.7 95 97 A K T <4 S+ 0 0 139 -3,-2.8 2,-0.4 1,-0.3 -1,-0.1 0.586 114.8 28.6-140.1 -39.6 2.7 41.7 21.4 96 98 A K B < -O 92 0C 28 -4,-3.0 -4,-2.4 1,-0.1 -1,-0.3 -0.977 52.8-176.0-141.5 118.1 4.1 39.9 18.3 97 99 A A + 0 0 10 -2,-0.4 -1,-0.1 100,-0.2 -6,-0.1 0.895 55.7 82.2 -86.2 -41.8 2.2 37.0 16.8 98 100 A V + 0 0 27 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.289 49.8 177.1 -72.3 149.4 4.4 35.7 14.0 99 101 A E E + J 0 186B 9 87,-1.8 87,-3.1 -8,-0.1 2,-0.3 -0.968 6.5 174.5-144.9 156.1 7.3 33.3 14.6 100 102 A S E -IJ 89 185B 5 -11,-2.1 -11,-3.2 -2,-0.3 2,-0.4 -0.983 28.2-134.6-158.8 167.0 9.6 31.7 12.2 101 103 A F E -IJ 88 184B 0 83,-1.4 83,-3.1 -2,-0.3 2,-0.4 -0.996 23.8-165.5-131.8 124.4 12.6 29.5 11.5 102 104 A C E +IJ 87 183B 5 -15,-2.5 -15,-2.1 -2,-0.4 2,-0.3 -0.922 8.0 177.6-113.5 138.6 15.2 30.5 8.9 103 105 A Y E - 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0 0 157 -3,-1.1 -3,-0.2 -4,-0.3 -2,-0.1 0.854 37.5-175.8 60.9 39.7 33.5 35.1 8.7 119 121 A T > < - 0 0 16 -5,-2.3 3,-1.6 -6,-0.1 -1,-0.2 -0.460 32.7 -97.4 -67.6 134.0 32.1 37.0 5.7 120 122 A P T 3 S+ 0 0 53 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.147 105.5 23.7 -51.8 147.9 28.9 38.8 6.5 121 123 A T T 3 S+ 0 0 16 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.188 97.8 106.2 75.4 -5.3 25.5 37.1 5.6 122 124 A H < + 0 0 15 -3,-1.6 2,-0.3 -8,-0.2 -1,-0.2 -0.890 42.2 156.8-102.9 129.0 27.1 33.6 5.7 123 125 A E - 0 0 17 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.979 44.2-110.8-144.0 156.0 26.3 31.4 8.7 124 126 A V - 0 0 62 -2,-0.3 -15,-0.1 1,-0.1 -38,-0.1 -0.763 46.4-112.0 -84.9 125.5 26.2 27.7 9.5 125 127 A N - 0 0 16 -2,-0.5 2,-0.4 -17,-0.5 -22,-0.1 -0.188 23.0-142.1 -56.6 149.4 22.6 26.6 10.0 126 128 A V - 0 0 35 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.885 19.7-170.5-110.8 144.9 21.3 25.6 13.4 127 129 A W - 0 0 39 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.959 23.5-109.6-136.2 150.0 18.9 22.7 13.8 128 130 A P - 0 0 14 0, 0.0 2,-0.2 0, 0.0 9,-0.1 -0.178 58.9 -69.5 -68.0 170.6 16.7 21.2 16.5 129 131 A D > - 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