==== 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 1W3V . 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) . 14473.0 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 . 56 17.0 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 . 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 . 2 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 0 163 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 160.2 -14.2 46.6 -1.7 2 4 A V - 0 0 52 1,-0.0 236,-0.1 234,-0.0 2,-0.1 -0.820 360.0-120.9 -88.7 136.2 -10.6 46.0 -3.0 3 5 A S - 0 0 83 -2,-0.4 236,-2.1 234,-0.3 2,-0.4 -0.382 29.6-108.5 -71.4 150.3 -10.0 45.0 -6.6 4 6 A K B -a 239 0A 81 234,-0.2 236,-0.2 -2,-0.1 2,-0.1 -0.660 32.5-120.8 -83.6 134.5 -8.2 41.7 -7.4 5 7 A A - 0 0 13 234,-3.4 2,-0.9 -2,-0.4 236,-0.3 -0.437 24.5-110.1 -71.4 147.1 -4.7 42.0 -8.8 6 8 A N + 0 0 80 -2,-0.1 31,-0.4 234,-0.1 33,-0.4 -0.657 50.4 161.0 -78.4 107.6 -3.8 40.5 -12.1 7 9 A V - 0 0 20 -2,-0.9 33,-0.2 31,-0.1 -1,-0.0 -0.847 24.9-153.4-131.4 93.4 -1.6 37.6 -11.2 8 10 A P - 0 0 44 0, 0.0 33,-2.8 0, 0.0 2,-0.6 -0.301 14.1-124.2 -70.4 154.8 -1.4 35.1 -14.0 9 11 A K E -f 41 0B 113 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.866 30.0-165.8 -95.5 123.0 -0.7 31.4 -13.7 10 12 A I E -f 42 0B 0 31,-3.1 33,-2.7 -2,-0.6 2,-0.8 -0.962 19.7-135.7-117.3 124.4 2.4 30.6 -15.8 11 13 A D E -f 43 0B 67 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.675 25.2-179.1 -76.0 108.0 3.2 26.9 -16.6 12 14 A V > + 0 0 0 31,-2.1 3,-2.0 -2,-0.8 4,-0.3 0.412 48.3 107.8 -93.7 2.2 7.0 27.0 -16.1 13 15 A S G > + 0 0 52 30,-0.4 3,-1.9 1,-0.3 4,-0.2 0.832 69.1 63.6 -54.8 -34.0 7.6 23.4 -17.0 14 16 A P G > S+ 0 0 34 0, 0.0 3,-1.7 0, 0.0 5,-0.3 0.783 89.3 70.4 -60.9 -22.5 9.3 24.2 -20.3 15 17 A L G < S+ 0 0 1 -3,-2.0 -2,-0.2 1,-0.3 141,-0.1 0.634 93.7 56.0 -70.6 -10.0 12.1 26.0 -18.4 16 18 A F G < S+ 0 0 106 -3,-1.9 -1,-0.3 -4,-0.3 -3,-0.1 0.483 108.6 55.8 -94.2 -3.2 13.3 22.7 -17.2 17 19 A G S < S- 0 0 30 -3,-1.7 6,-0.0 -4,-0.2 0, 0.0 -0.206 87.0-104.0-116.6-160.5 13.7 21.3 -20.7 18 20 A D S S+ 0 0 145 -2,-0.1 2,-1.3 4,-0.0 3,-0.1 0.089 73.0 115.5-122.0 20.3 15.4 21.9 -24.1 19 21 A D > - 0 0 93 -5,-0.3 4,-2.1 1,-0.2 5,-0.2 -0.756 45.1-172.3 -90.2 91.8 12.5 23.2 -26.2 20 22 A Q H > S+ 0 0 106 -2,-1.3 4,-1.8 1,-0.2 -1,-0.2 0.842 79.2 50.6 -59.0 -41.1 14.0 26.7 -26.8 21 23 A A H > S+ 0 0 53 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.912 109.6 51.3 -63.5 -40.8 10.9 28.2 -28.5 22 24 A A H > S+ 0 0 14 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.883 107.4 53.6 -64.1 -36.7 8.6 26.9 -25.7 23 25 A K H X S+ 0 0 2 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.885 105.8 53.4 -63.3 -42.1 11.0 28.6 -23.2 24 26 A M H X S+ 0 0 109 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.907 105.1 54.1 -60.7 -36.5 10.6 31.9 -25.1 25 27 A R H X S+ 0 0 149 -4,-2.0 4,-1.2 1,-0.2 -1,-0.2 0.854 110.6 46.3 -67.6 -33.2 6.9 31.7 -24.9 26 28 A V H X S+ 0 0 4 -4,-1.6 4,-2.2 2,-0.2 3,-0.2 0.928 109.4 54.9 -67.8 -45.6 7.3 31.3 -21.1 27 29 A A H X S+ 0 0 3 -4,-2.7 4,-3.0 1,-0.2 -2,-0.2 0.892 104.2 55.0 -55.4 -39.5 9.8 34.2 -21.0 28 30 A Q H X S+ 0 0 116 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.911 107.6 49.0 -60.8 -41.5 7.2 36.4 -22.7 29 31 A Q H X S+ 0 0 71 -4,-1.2 4,-2.2 -3,-0.2 -1,-0.2 0.892 111.5 49.1 -64.7 -39.0 4.6 35.6 -20.0 30 32 A I H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.926 111.0 51.3 -64.1 -44.8 7.2 36.4 -17.3 31 33 A D H X S+ 0 0 16 -4,-3.0 4,-1.6 1,-0.2 -2,-0.2 0.940 110.6 48.0 -56.1 -48.6 8.0 39.7 -19.1 32 34 A A H X S+ 0 0 41 -4,-2.6 4,-0.8 1,-0.2 -1,-0.2 0.912 114.0 45.6 -61.9 -42.9 4.3 40.6 -19.3 33 35 A A H ><>S+ 0 0 4 -4,-2.2 5,-2.5 1,-0.2 3,-0.7 0.915 110.9 53.3 -69.1 -36.5 3.7 39.9 -15.6 34 36 A S H 3<5S+ 0 0 8 -4,-2.6 230,-0.5 1,-0.3 -1,-0.2 0.764 112.0 45.5 -68.2 -28.8 6.9 41.7 -14.5 35 37 A R H 3<5S+ 0 0 151 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.526 117.7 45.4 -91.1 -11.2 5.8 44.8 -16.4 36 38 A D T <<5S- 0 0 104 -4,-0.8 -3,-0.1 -3,-0.7 -2,-0.1 0.552 135.8 -22.3 -97.5-108.9 2.2 44.7 -15.1 37 39 A T T 5S- 0 0 12 -31,-0.4 -3,-0.2 2,-0.2 -4,-0.1 0.720 83.0-120.2 -80.4 -19.5 1.6 44.1 -11.3 38 40 A G S + 0 0 98 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 -0.613 37.4 168.8 -82.1 84.9 5.5 18.6 -3.6 49 51 A V H > S+ 0 0 14 -2,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.770 70.4 61.7 -73.0 -27.4 4.1 21.7 -1.7 50 52 A Q H > S+ 0 0 126 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.915 107.5 45.2 -63.6 -39.2 1.6 19.7 0.2 51 53 A R H > S+ 0 0 116 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.900 110.7 53.5 -71.7 -41.2 4.4 17.7 1.8 52 54 A L H X S+ 0 0 1 -4,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.930 110.6 48.0 -53.2 -47.2 6.3 20.9 2.5 53 55 A S H X S+ 0 0 29 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.916 112.7 48.1 -64.1 -41.1 3.3 22.3 4.2 54 56 A Q H X S+ 0 0 81 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.928 113.1 45.8 -65.4 -47.5 2.8 19.1 6.3 55 57 A K H X S+ 0 0 65 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.894 113.6 50.1 -64.7 -39.2 6.4 18.9 7.4 56 58 A T H X S+ 0 0 2 -4,-2.3 4,-2.9 -5,-0.3 5,-0.2 0.914 110.2 50.7 -65.8 -43.3 6.5 22.6 8.2 57 59 A K H X S+ 0 0 63 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.924 107.4 53.2 -58.4 -44.8 3.3 22.3 10.3 58 60 A E H X S+ 0 0 93 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.924 113.4 44.2 -59.8 -43.1 4.7 19.3 12.2 59 61 A F H >X S+ 0 0 4 -4,-1.9 4,-2.2 2,-0.2 3,-0.7 0.963 114.6 46.1 -64.4 -54.8 7.8 21.4 13.1 60 62 A H H 3< S+ 0 0 4 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.866 116.1 46.4 -58.2 -37.1 5.9 24.7 14.0 61 63 A M H 3< S+ 0 0 95 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.652 117.6 41.3 -85.2 -14.5 3.4 22.8 16.1 62 64 A S H << S+ 0 0 58 -4,-1.0 -2,-0.2 -3,-0.7 -1,-0.2 0.678 83.9 104.8-106.1 -19.9 5.8 20.7 18.0 63 65 A I < - 0 0 11 -4,-2.2 70,-0.0 -5,-0.1 -4,-0.0 -0.321 60.7-144.6 -66.3 138.7 8.7 23.0 18.8 64 66 A T > - 0 0 56 1,-0.1 4,-2.1 -2,-0.0 3,-0.3 -0.626 23.9-106.2-103.4 161.8 8.8 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 0.891 119.4 57.0 -52.1 -39.9 9.8 27.3 24.1 66 68 A E H > S+ 0 0 126 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.916 108.2 46.4 -57.0 -49.1 13.0 25.7 25.4 67 69 A E H > S+ 0 0 16 -3,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.853 106.8 57.9 -63.4 -37.9 14.0 24.8 21.8 68 70 A K H X S+ 0 0 29 -4,-2.1 4,-0.9 1,-0.2 3,-0.4 0.935 107.4 47.2 -60.8 -43.5 13.2 28.2 20.5 69 71 A W H >< S+ 0 0 133 -4,-2.1 3,-0.8 1,-0.2 -1,-0.2 0.925 110.1 53.5 -61.9 -40.5 15.6 29.9 22.9 70 72 A D H 3< S+ 0 0 105 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.762 118.1 35.9 -68.5 -23.6 18.2 27.4 22.1 71 73 A L H 3< S+ 0 0 11 -4,-1.5 17,-2.3 -3,-0.4 -1,-0.2 0.414 90.7 132.9-103.7 0.7 17.9 28.2 18.3 72 74 A A B << -h 88 0B 0 -4,-0.9 17,-0.2 -3,-0.8 11,-0.1 -0.165 55.2-121.4 -64.1 142.4 17.2 31.9 18.7 73 75 A I >> - 0 0 3 15,-2.2 3,-2.0 12,-0.1 4,-1.4 -0.265 39.8 -94.1 -68.0 166.9 18.9 34.6 16.6 74 76 A R T 34 S+ 0 0 26 9,-3.0 10,-0.1 6,-0.4 -1,-0.1 0.750 120.4 69.6 -58.4 -28.6 20.9 37.3 18.4 75 77 A A T 34 S+ 0 0 58 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.764 115.6 26.3 -63.1 -25.5 17.9 39.7 18.4 76 78 A Y T <4 S+ 0 0 45 -3,-2.0 2,-0.4 1,-0.2 -2,-0.2 0.548 129.9 38.1-109.0 -16.8 16.3 37.3 21.0 77 79 A N >< - 0 0 24 -4,-1.4 3,-1.9 3,-0.1 -1,-0.2 -0.880 58.9-162.4-145.5 107.0 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 0.644 87.8 69.8 -65.5 -16.6 22.4 37.6 23.3 79 81 A E T 3 S+ 0 0 167 1,-0.2 2,-0.8 2,-0.1 -1,-0.3 0.691 89.0 67.1 -71.3 -19.1 24.4 34.4 23.7 80 82 A H X + 0 0 37 -3,-1.9 3,-1.8 1,-0.2 -6,-0.4 -0.428 54.9 154.1-105.4 62.2 24.1 33.7 19.9 81 83 A Q T 3 S+ 0 0 128 -2,-0.8 -1,-0.2 -3,-0.3 -2,-0.1 0.741 70.7 57.9 -64.4 -23.2 26.2 36.5 18.5 82 84 A D T 3 S+ 0 0 142 -3,-0.2 2,-1.1 1,-0.1 3,-0.3 0.585 88.4 85.6 -81.5 -10.6 27.0 34.6 15.3 83 85 A Q < + 0 0 20 -3,-1.8 -9,-3.0 1,-0.2 -8,-0.3 -0.703 38.2 134.4 -97.1 88.3 23.2 34.2 14.5 84 86 A V S S+ 0 0 105 -2,-1.1 -1,-0.2 -11,-0.2 -9,-0.1 0.814 87.4 9.9 -94.6 -38.6 22.1 37.3 12.6 85 87 A R S S+ 0 0 15 -3,-0.3 2,-0.3 1,-0.1 17,-0.1 0.828 114.3 67.0-107.8 -51.1 20.2 35.4 9.9 86 88 A A S S+ 0 0 0 15,-0.1 2,-0.3 38,-0.1 17,-0.2 -0.642 80.5 38.9 -92.3 133.5 19.8 31.7 10.7 87 89 A G E S- I 0 102B 0 15,-2.2 15,-2.7 -2,-0.3 2,-0.4 -0.894 90.7 -23.4 134.1-162.1 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 -0.703 38.2-158.8 -94.0 138.7 14.5 31.0 15.3 89 91 A Y E - I 0 100B 27 11,-3.2 11,-2.1 -2,-0.4 2,-0.1 -0.953 27.8-140.7-116.3 106.6 12.6 34.3 15.4 90 92 A L - 0 0 16 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.300 1.3-129.2 -78.4 147.7 10.4 34.2 18.4 91 93 A S - 0 0 28 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.449 14.9-139.5 -77.7 163.8 6.8 35.5 18.9 92 94 A I B >> -O 96 0C 79 4,-2.1 4,-3.1 -2,-0.1 3,-2.8 -0.890 23.9-130.3-126.9 95.0 6.1 37.7 21.9 93 95 A P T 34 S+ 0 0 115 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.193 92.9 16.9 -53.3 138.3 2.7 36.6 23.2 94 96 A G T 34 S+ 0 0 50 98,-0.1 102,-0.4 1,-0.1 3,-0.1 0.280 136.7 40.9 81.7 -9.5 0.4 39.6 23.7 95 97 A K T <4 S+ 0 0 135 -3,-2.8 2,-0.4 1,-0.3 -1,-0.1 0.640 115.1 27.2-132.4 -44.5 2.6 41.7 21.4 96 98 A K B < -O 92 0C 31 -4,-3.1 -4,-2.1 1,-0.1 -1,-0.3 -0.991 52.0-175.4-136.1 120.9 4.0 40.0 18.3 97 99 A A + 0 0 8 -2,-0.4 -1,-0.1 -6,-0.2 -6,-0.1 0.888 56.9 84.4 -85.2 -43.7 2.1 37.1 16.7 98 100 A V + 0 0 26 110,-0.1 2,-0.3 89,-0.1 89,-0.2 -0.263 48.8 173.9 -67.5 147.0 4.5 36.0 13.9 99 101 A E E + J 0 186B 9 87,-1.7 87,-2.9 -8,-0.1 2,-0.3 -0.971 6.3 173.8-146.3 155.0 7.3 33.5 14.5 100 102 A S E -IJ 89 185B 4 -11,-2.1 -11,-3.2 -2,-0.3 2,-0.4 -0.989 27.8-134.4-158.9 166.1 9.7 31.9 12.0 101 103 A F E -IJ 88 184B 0 83,-1.3 83,-3.0 -2,-0.3 2,-0.4 -0.998 22.9-164.8-129.3 125.2 12.7 29.7 11.4 102 104 A C E +IJ 87 183B 5 -15,-2.7 -15,-2.2 -2,-0.4 2,-0.3 -0.916 8.5 177.1-114.3 137.4 15.3 30.8 8.8 103 105 A Y E - 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0 0 140 -3,-0.9 -3,-0.2 -4,-0.3 -2,-0.1 0.868 37.7-176.1 62.6 38.1 33.8 35.2 8.8 119 121 A T > < - 0 0 15 -5,-2.4 3,-1.7 -6,-0.1 -1,-0.2 -0.461 32.7 -98.7 -67.1 131.4 32.4 37.0 5.8 120 122 A P T 3 S+ 0 0 54 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.173 105.1 23.7 -50.6 146.2 29.2 38.9 6.6 121 123 A T T 3 S+ 0 0 17 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.242 97.7 106.7 77.2 -6.0 25.9 37.2 5.7 122 124 A H < + 0 0 14 -3,-1.7 2,-0.3 -8,-0.2 -1,-0.2 -0.882 41.0 155.1-100.7 131.0 27.4 33.7 5.8 123 125 A E - 0 0 20 -2,-0.5 2,-0.4 -18,-0.1 -15,-0.1 -0.983 44.5-109.5-146.6 159.0 26.5 31.5 8.8 124 126 A V - 0 0 58 -2,-0.3 -15,-0.1 1,-0.1 -38,-0.1 -0.749 46.3-111.6 -86.7 127.9 26.3 27.8 9.6 125 127 A N - 0 0 17 -17,-0.5 2,-0.4 -2,-0.4 -22,-0.1 -0.232 23.2-141.9 -61.0 152.2 22.7 26.7 10.1 126 128 A V - 0 0 37 -55,-0.1 -39,-0.1 0, 0.0 -1,-0.1 -0.887 19.7-169.3-113.5 144.7 21.3 25.7 13.4 127 129 A W - 0 0 42 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.957 22.6-108.7-135.7 149.7 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 -0.157 59.0 -69.2 -68.5 171.4 16.7 21.3 16.5 129 131 A D >> - 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