==== 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-SEP-07 2VBB . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR W.GE,I.J.CLIFTON,R.M.ADLINGTON,J.E.BALDWIN,P.J.RUTLEDGE . 330 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14406.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 216 65.5 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 . 25 7.6 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 24.2 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 0 172 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 178.9 -14.2 46.4 -1.4 2 4 A V - 0 0 63 234,-0.0 236,-0.1 236,-0.0 234,-0.1 -0.934 360.0-119.1-115.3 137.2 -10.8 45.9 -2.7 3 5 A S - 0 0 77 -2,-0.4 236,-2.3 234,-0.4 2,-0.4 -0.389 28.2-107.9 -76.9 154.6 -10.2 44.8 -6.4 4 6 A K B -a 239 0A 125 234,-0.2 236,-0.2 226,-0.0 2,-0.2 -0.697 33.4-125.9 -82.3 129.7 -8.4 41.5 -7.3 5 7 A A - 0 0 1 234,-3.0 2,-0.8 -2,-0.4 236,-0.4 -0.500 24.4-107.0 -70.2 147.8 -4.9 41.9 -8.7 6 8 A N + 0 0 101 -2,-0.2 33,-0.4 234,-0.1 31,-0.3 -0.644 49.9 161.5 -75.6 109.7 -4.0 40.3 -12.0 7 9 A V - 0 0 23 -2,-0.8 33,-0.2 31,-0.1 -1,-0.1 -0.812 24.3-154.7-134.2 92.6 -1.8 37.5 -11.0 8 10 A P - 0 0 53 0, 0.0 33,-2.8 0, 0.0 2,-0.6 -0.306 14.7-123.4 -72.0 157.0 -1.6 35.0 -13.9 9 11 A K E -f 41 0B 102 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.837 29.8-166.5 -94.5 124.3 -0.9 31.4 -13.6 10 12 A I E -f 42 0B 1 31,-3.1 33,-2.5 -2,-0.6 2,-0.9 -0.944 20.3-135.2-120.2 119.4 2.2 30.5 -15.8 11 13 A D E -f 43 0B 67 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.702 25.4-179.8 -69.3 105.0 3.1 26.9 -16.6 12 14 A V > + 0 0 0 31,-2.1 3,-2.1 -2,-0.9 4,-0.3 0.401 48.2 107.5 -92.0 0.7 6.8 27.0 -16.0 13 15 A S G > + 0 0 53 30,-0.4 3,-1.9 1,-0.3 4,-0.3 0.815 69.4 64.4 -55.1 -33.0 7.5 23.4 -16.9 14 16 A P G > S+ 0 0 35 0, 0.0 3,-1.7 0, 0.0 5,-0.3 0.786 88.8 69.9 -60.4 -21.5 9.1 24.2 -20.2 15 17 A L G < S+ 0 0 1 -3,-2.1 -2,-0.2 1,-0.3 141,-0.1 0.660 93.4 56.8 -72.2 -10.2 11.9 26.0 -18.3 16 18 A F G < S+ 0 0 106 -3,-1.9 -1,-0.3 -4,-0.3 2,-0.1 0.508 108.8 53.6 -86.8 -7.9 13.1 22.6 -17.1 17 19 A G S < S- 0 0 31 -3,-1.7 6,-0.0 -4,-0.3 0, 0.0 -0.256 87.2-101.3-118.8-155.4 13.5 21.2 -20.6 18 20 A D S S+ 0 0 143 -2,-0.1 2,-1.1 4,-0.0 3,-0.1 0.111 72.5 114.9-127.5 24.2 15.1 21.9 -24.0 19 21 A D > - 0 0 92 -5,-0.3 4,-2.2 1,-0.2 5,-0.2 -0.771 44.2-171.4 -99.7 96.2 12.3 23.2 -26.1 20 22 A Q H > S+ 0 0 100 -2,-1.1 4,-2.1 2,-0.2 -1,-0.2 0.876 79.8 50.1 -60.0 -42.5 13.7 26.7 -26.8 21 23 A A H > S+ 0 0 51 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.931 110.3 51.0 -62.8 -39.9 10.6 28.2 -28.4 22 24 A A H > S+ 0 0 15 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.896 108.1 53.0 -62.6 -41.6 8.4 26.9 -25.6 23 25 A K H X S+ 0 0 2 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.881 106.6 52.9 -63.3 -39.9 10.7 28.6 -23.1 24 26 A M H X S+ 0 0 106 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.897 105.1 54.0 -62.7 -33.3 10.4 31.8 -25.0 25 27 A R H X S+ 0 0 149 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.889 110.9 46.9 -68.0 -33.7 6.6 31.6 -24.8 26 28 A V H X S+ 0 0 5 -4,-1.9 4,-2.2 2,-0.2 3,-0.3 0.939 109.0 54.4 -67.2 -42.9 7.0 31.2 -21.0 27 29 A A H X S+ 0 0 2 -4,-2.6 4,-2.9 1,-0.3 -2,-0.2 0.890 103.9 55.5 -58.4 -38.4 9.5 34.1 -20.9 28 30 A Q H X S+ 0 0 114 -4,-2.2 4,-2.6 1,-0.2 -1,-0.3 0.909 107.3 49.1 -59.1 -43.0 6.9 36.3 -22.6 29 31 A Q H X S+ 0 0 73 -4,-1.3 4,-2.4 -3,-0.3 -2,-0.2 0.884 110.7 50.2 -65.1 -38.0 4.4 35.5 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.915 110.7 50.0 -66.5 -40.1 6.9 36.3 -17.2 31 33 A D H X S+ 0 0 16 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.944 111.0 49.3 -62.5 -43.0 7.7 39.7 -19.0 32 34 A A H X S+ 0 0 41 -4,-2.6 4,-0.8 1,-0.2 -1,-0.2 0.923 114.1 44.2 -62.7 -47.0 4.0 40.5 -19.1 33 35 A A H ><>S+ 0 0 4 -4,-2.4 5,-2.5 1,-0.2 3,-0.7 0.894 112.3 52.9 -65.0 -38.3 3.4 39.8 -15.5 34 36 A S H 3<5S+ 0 0 8 -4,-2.6 230,-0.4 1,-0.3 -1,-0.2 0.793 111.9 46.2 -66.5 -32.4 6.6 41.6 -14.4 35 37 A R H 3<5S+ 0 0 153 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.548 118.0 43.6 -82.0 -14.9 5.5 44.7 -16.3 36 38 A D T <<5S- 0 0 97 -4,-0.8 -3,-0.1 -3,-0.7 -2,-0.1 0.523 135.5 -21.4 -99.1-108.6 1.9 44.6 -14.9 37 39 A T T 5S- 0 0 10 -31,-0.3 -3,-0.2 2,-0.2 -4,-0.1 0.696 82.8-121.5 -82.8 -19.2 1.4 43.9 -11.2 38 40 A G S + 0 0 97 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 -0.638 37.0 169.4 -83.6 87.1 5.4 18.6 -3.5 49 51 A V H > S+ 0 0 13 -2,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.775 70.2 61.6 -74.6 -30.0 4.1 21.6 -1.7 50 52 A Q H > S+ 0 0 129 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.944 107.7 44.8 -61.3 -41.6 1.5 19.6 0.3 51 53 A R H > S+ 0 0 116 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.911 110.4 54.5 -68.4 -42.1 4.3 17.6 1.9 52 54 A L H X S+ 0 0 2 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.947 110.5 47.3 -48.1 -52.7 6.3 20.8 2.5 53 55 A S H X S+ 0 0 25 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.919 112.6 48.3 -63.2 -39.8 3.3 22.2 4.3 54 56 A Q H X S+ 0 0 68 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.932 112.9 46.1 -68.9 -42.3 2.8 19.1 6.4 55 57 A K H X S+ 0 0 64 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.876 113.3 50.6 -67.3 -38.2 6.4 18.8 7.4 56 58 A T H X S+ 0 0 2 -4,-2.4 4,-2.9 -5,-0.3 5,-0.3 0.913 110.1 49.6 -65.3 -42.9 6.5 22.5 8.3 57 59 A K H X S+ 0 0 72 -4,-2.6 4,-2.4 -5,-0.2 -2,-0.2 0.915 107.3 54.3 -60.0 -45.3 3.4 22.2 10.4 58 60 A E H X S+ 0 0 89 -4,-2.4 4,-0.9 -5,-0.2 -1,-0.2 0.924 113.1 44.3 -57.3 -42.1 4.7 19.2 12.3 59 61 A F H >X S+ 0 0 4 -4,-1.9 4,-2.2 2,-0.2 3,-0.9 0.960 114.0 47.1 -62.0 -54.3 7.8 21.3 13.1 60 62 A H H 3< S+ 0 0 4 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.851 114.6 46.9 -61.9 -35.5 6.0 24.5 14.1 61 63 A M H 3< S+ 0 0 94 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.2 0.647 117.4 41.6 -86.8 -13.5 3.5 22.7 16.3 62 64 A S H << S+ 0 0 58 -3,-0.9 -2,-0.2 -4,-0.9 -1,-0.2 0.669 82.7 105.1-105.5 -16.9 6.0 20.6 18.1 63 65 A I < - 0 0 11 -4,-2.2 70,-0.0 -5,-0.1 -4,-0.0 -0.338 61.6-143.1 -66.8 138.4 8.8 23.0 18.8 64 66 A T > - 0 0 51 1,-0.1 4,-2.1 -2,-0.1 5,-0.2 -0.562 23.6-107.0-103.0 161.7 8.9 24.0 22.4 65 67 A P H > S+ 0 0 95 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.867 119.7 55.3 -53.6 -38.8 9.8 27.2 24.2 66 68 A E H > S+ 0 0 123 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.959 108.5 46.9 -59.9 -45.7 13.1 25.7 25.3 67 69 A E H > S+ 0 0 13 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.874 106.7 58.7 -66.7 -36.8 14.1 24.8 21.8 68 70 A K H X S+ 0 0 29 -4,-2.1 4,-0.7 2,-0.2 3,-0.3 0.946 107.6 45.6 -61.2 -42.3 13.2 28.3 20.5 69 71 A W H >< S+ 0 0 132 -4,-2.1 3,-0.9 1,-0.2 -1,-0.2 0.930 112.1 52.5 -63.2 -39.8 15.6 29.9 22.9 70 72 A D H 3< S+ 0 0 106 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.818 118.8 35.2 -68.6 -25.5 18.3 27.4 22.0 71 73 A L H 3< S+ 0 0 13 -4,-1.7 17,-2.3 -3,-0.3 -1,-0.3 0.310 92.3 133.0-100.6 -3.8 17.9 28.1 18.3 72 74 A A B << -h 88 0B 0 -3,-0.9 17,-0.2 -4,-0.7 11,-0.1 -0.223 55.3-120.7 -65.6 141.8 17.1 31.9 18.7 73 75 A I >> - 0 0 2 15,-2.5 3,-2.1 12,-0.1 4,-1.4 -0.223 38.8 -93.8 -64.5 167.0 18.8 34.5 16.6 74 76 A R T 34 S+ 0 0 100 9,-3.2 10,-0.1 6,-0.4 6,-0.1 0.792 121.0 68.2 -55.4 -32.4 20.8 37.3 18.3 75 77 A A T 34 S+ 0 0 58 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.745 115.3 27.4 -64.6 -23.1 17.9 39.6 18.4 76 78 A Y T <4 S+ 0 0 44 -3,-2.1 2,-0.3 1,-0.2 -1,-0.2 0.525 129.2 37.6-107.4 -18.2 16.3 37.3 20.9 77 79 A N >< - 0 0 23 -4,-1.4 3,-2.0 3,-0.1 -1,-0.2 -0.844 59.1-162.3-145.8 103.2 19.3 35.7 22.5 78 80 A K T 3 S+ 0 0 175 -2,-0.3 3,-0.3 1,-0.3 -4,-0.1 0.618 88.6 69.7 -61.0 -19.8 22.5 37.7 23.2 79 81 A E T 3 S+ 0 0 170 1,-0.2 2,-0.6 2,-0.1 -1,-0.3 0.675 89.4 66.9 -73.2 -12.2 24.5 34.4 23.6 80 82 A H X + 0 0 37 -3,-2.0 3,-1.9 1,-0.2 -6,-0.4 -0.392 55.3 153.5-110.4 64.7 24.1 33.7 19.9 81 83 A Q T 3 S+ 0 0 102 -2,-0.6 -1,-0.2 -3,-0.3 -7,-0.1 0.748 70.9 57.6 -72.7 -18.3 26.2 36.6 18.4 82 84 A D T 3 S+ 0 0 125 -3,-0.2 2,-1.1 1,-0.1 3,-0.3 0.569 89.1 83.5 -84.0 -12.8 26.9 34.6 15.2 83 85 A Q < + 0 0 21 -3,-1.9 -9,-3.2 1,-0.2 -8,-0.3 -0.678 39.4 135.0 -97.9 88.2 23.2 34.1 14.4 84 86 A V S S+ 0 0 73 -2,-1.1 -1,-0.2 -11,-0.2 -9,-0.2 0.876 86.6 10.6 -92.5 -44.8 22.1 37.2 12.6 85 87 A R S S+ 0 0 6 -3,-0.3 2,-0.4 246,-0.1 17,-0.1 0.826 114.8 66.7 -99.0 -56.3 20.1 35.4 9.8 86 88 A A S S+ 0 0 0 -4,-0.2 2,-0.3 245,-0.1 17,-0.2 -0.683 80.7 39.3 -90.9 133.0 19.7 31.7 10.6 87 89 A G E S- I 0 102B 0 15,-2.2 15,-2.6 -2,-0.4 2,-0.3 -0.881 91.2 -22.9 133.5-160.7 17.7 30.3 13.5 88 90 A Y E -hI 72 101B 0 -17,-2.3 -15,-2.5 -2,-0.3 2,-0.6 -0.709 39.3-159.3 -94.8 136.8 14.5 30.9 15.4 89 91 A Y E - I 0 100B 9 11,-3.1 11,-2.1 -2,-0.3 2,-0.1 -0.967 28.3-141.5-114.8 108.7 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 -0.396 1.5-128.7 -81.4 151.7 10.4 34.2 18.5 91 93 A S - 0 0 28 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.404 13.9-141.4 -77.4 166.2 6.8 35.5 19.0 92 94 A I B >> -O 96 0C 80 4,-2.3 4,-3.0 -2,-0.1 3,-2.9 -0.879 23.1-130.8-130.8 91.6 6.1 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 -0.196 93.3 19.3 -48.1 136.8 2.6 36.7 23.3 94 96 A G T 34 S+ 0 0 44 1,-0.1 102,-0.4 2,-0.0 3,-0.1 0.271 136.4 38.3 88.3 -12.2 0.5 39.7 23.7 95 97 A K T <4 S+ 0 0 136 -3,-2.9 2,-0.4 1,-0.3 -1,-0.1 0.594 114.8 28.8-135.5 -43.5 2.7 41.7 21.4 96 98 A K B < -O 92 0C 29 -4,-3.0 -4,-2.3 1,-0.1 -1,-0.3 -0.975 52.3-175.8-139.0 116.2 4.0 40.0 18.3 97 99 A A + 0 0 10 -2,-0.4 -1,-0.1 100,-0.2 -6,-0.1 0.881 56.0 83.2 -85.0 -39.2 2.2 37.1 16.8 98 100 A V + 0 0 25 110,-0.1 2,-0.3 99,-0.1 89,-0.2 -0.280 48.8 174.6 -73.2 150.4 4.4 35.9 14.0 99 101 A E E + J 0 186B 9 87,-1.8 87,-3.0 -8,-0.1 2,-0.3 -0.979 5.9 174.2-147.8 155.6 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 -0.986 28.5-133.6-158.4 167.3 9.7 31.8 12.1 101 103 A F E -IJ 88 184B 0 83,-1.4 83,-3.1 -2,-0.3 2,-0.4 -0.993 24.2-165.0-132.1 124.5 12.7 29.6 11.4 102 104 A C E +IJ 87 183B 1 -15,-2.6 -15,-2.2 -2,-0.4 2,-0.3 -0.908 8.2 178.0-111.5 138.1 15.3 30.7 8.8 103 105 A Y E - 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0 0 174 -3,-0.9 -3,-0.2 -4,-0.3 -2,-0.1 0.850 38.3-176.6 61.6 41.0 33.6 35.3 8.7 119 121 A T > < - 0 0 15 -5,-2.4 3,-1.6 -6,-0.1 -1,-0.2 -0.455 32.2 -99.5 -70.3 131.9 32.2 37.0 5.7 120 122 A P T 3 S+ 0 0 52 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.134 104.8 24.1 -49.9 145.5 29.0 38.9 6.5 121 123 A T T 3 S+ 0 0 17 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.215 98.4 106.6 79.6 -5.5 25.6 37.2 5.6 122 124 A H < + 0 0 15 -3,-1.6 2,-0.3 -8,-0.2 -1,-0.2 -0.897 41.8 155.7-101.5 127.0 27.2 33.7 5.7 123 125 A E - 0 0 18 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.978 44.7-109.9-144.3 159.7 26.4 31.5 8.7 124 126 A V - 0 0 60 -2,-0.3 -15,-0.1 1,-0.1 -38,-0.1 -0.752 46.6-112.8 -85.0 126.7 26.2 27.8 9.6 125 127 A N - 0 0 16 -2,-0.5 2,-0.3 -17,-0.5 -22,-0.1 -0.216 22.9-141.1 -58.1 151.2 22.6 26.7 10.0 126 128 A V - 0 0 36 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.872 20.1-171.4-113.5 141.3 21.3 25.7 13.4 127 129 A W - 0 0 39 -2,-0.3 3,-0.1 -24,-0.0 -24,-0.0 -0.972 23.7-109.4-131.4 152.7 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 -0.184 58.5 -69.6 -68.4 170.8 16.8 21.3 16.5 129 131 A D >> - 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