==== 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 19-FEB-03 1ODN . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR J.M.ELKINS,P.J.RUTLEDGE,N.I.BURZLAFF,I.J.CLIFTON,R.M.ADLINGT . 321 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14745.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 212 66.0 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 16.8 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 . 28 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 23.1 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 1 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 0 175 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 177.1 -13.9 46.6 -1.6 2 4 A V - 0 0 53 1,-0.1 236,-0.1 236,-0.0 2,-0.1 -0.573 360.0-118.6 -79.6 134.8 -10.4 46.0 -3.0 3 5 A S - 0 0 76 234,-0.4 236,-2.2 -2,-0.3 2,-0.4 -0.375 32.7-106.6 -63.3 151.5 -10.0 45.1 -6.7 4 6 A K B -a 239 0A 149 234,-0.2 236,-0.2 -2,-0.1 2,-0.1 -0.713 33.7-122.8 -81.6 130.4 -8.3 41.7 -7.4 5 7 A A - 0 0 3 234,-3.3 2,-0.9 -2,-0.4 236,-0.3 -0.463 23.9-110.7 -69.8 144.2 -4.7 42.0 -8.8 6 8 A N + 0 0 101 -2,-0.1 31,-0.4 234,-0.1 33,-0.4 -0.701 49.5 162.3 -76.5 104.8 -3.9 40.4 -12.1 7 9 A V - 0 0 21 -2,-0.9 33,-0.2 31,-0.1 234,-0.0 -0.860 24.2-154.4-128.5 91.9 -1.7 37.5 -11.1 8 10 A P - 0 0 42 0, 0.0 33,-2.9 0, 0.0 2,-0.6 -0.302 14.3-123.7 -70.4 152.6 -1.5 35.1 -14.0 9 11 A K E -f 41 0B 97 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.885 30.1-166.4 -94.2 121.0 -0.8 31.4 -13.7 10 12 A I E -f 42 0B 0 31,-3.1 33,-2.6 -2,-0.6 2,-0.9 -0.955 20.0-135.6-113.4 123.4 2.2 30.5 -15.8 11 13 A D E -f 43 0B 65 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.677 24.9-179.9 -76.8 108.7 3.1 26.9 -16.6 12 14 A V > + 0 0 0 31,-2.1 3,-2.2 -2,-0.9 4,-0.3 0.419 48.5 108.2 -92.5 -0.2 6.8 27.0 -16.1 13 15 A S G > + 0 0 54 30,-0.4 3,-1.8 1,-0.3 4,-0.3 0.822 69.5 63.2 -53.8 -34.4 7.4 23.3 -16.9 14 16 A P G > S+ 0 0 35 0, 0.0 3,-1.6 0, 0.0 5,-0.4 0.774 89.0 70.7 -61.2 -21.6 9.1 24.2 -20.3 15 17 A L G < S+ 0 0 2 -3,-2.2 -2,-0.2 1,-0.3 141,-0.1 0.634 94.6 54.7 -70.0 -14.6 11.9 26.0 -18.4 16 18 A F G < S+ 0 0 109 -3,-1.8 -1,-0.3 -4,-0.3 -3,-0.1 0.487 109.0 57.1 -89.5 -6.8 13.1 22.5 -17.2 17 19 A G S < S- 0 0 31 -3,-1.6 0, 0.0 -4,-0.3 0, 0.0 -0.154 87.5-103.4-115.0-159.4 13.4 21.1 -20.7 18 20 A D S S+ 0 0 144 -2,-0.1 2,-1.0 5,-0.0 -3,-0.1 0.079 73.6 114.4-123.9 18.7 15.0 21.7 -24.1 19 21 A D > - 0 0 94 -5,-0.4 4,-2.1 1,-0.2 5,-0.1 -0.796 44.3-172.8 -93.0 97.0 12.2 23.2 -26.2 20 22 A Q H > S+ 0 0 101 -2,-1.0 4,-2.2 1,-0.2 -1,-0.2 0.870 79.2 49.3 -67.3 -40.3 13.6 26.6 -26.8 21 23 A A H > S+ 0 0 53 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.908 110.5 51.8 -65.2 -39.1 10.6 28.2 -28.5 22 24 A A H > S+ 0 0 13 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.900 108.1 52.4 -63.0 -40.3 8.3 26.9 -25.7 23 25 A K H X S+ 0 0 4 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.905 106.6 53.8 -61.7 -40.2 10.7 28.5 -23.2 24 26 A M H X S+ 0 0 105 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.903 105.0 53.1 -60.4 -38.1 10.4 31.8 -25.1 25 27 A R H X S+ 0 0 148 -4,-2.0 4,-1.2 2,-0.2 -1,-0.2 0.864 110.9 47.3 -66.8 -33.1 6.6 31.6 -24.8 26 28 A V H X S+ 0 0 4 -4,-1.7 4,-2.2 2,-0.2 3,-0.4 0.937 109.5 54.0 -65.2 -47.0 7.0 31.2 -21.0 27 29 A A H X S+ 0 0 2 -4,-2.8 4,-2.8 1,-0.3 -2,-0.2 0.881 104.6 55.0 -55.9 -39.3 9.5 34.1 -21.0 28 30 A Q H X S+ 0 0 116 -4,-2.3 4,-2.4 1,-0.2 -1,-0.3 0.895 107.7 49.0 -61.9 -43.3 6.9 36.3 -22.7 29 31 A Q H X S+ 0 0 72 -4,-1.2 4,-2.3 -3,-0.4 -1,-0.2 0.892 111.1 49.7 -62.6 -40.6 4.4 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 0.924 110.3 51.1 -62.2 -44.2 7.0 36.4 -17.3 31 33 A D H X S+ 0 0 17 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.928 111.0 48.2 -55.4 -50.8 7.8 39.7 -19.1 32 34 A A H X S+ 0 0 41 -4,-2.4 4,-0.7 1,-0.2 -1,-0.2 0.927 113.8 45.3 -62.0 -44.9 4.1 40.6 -19.2 33 35 A A H ><>S+ 0 0 4 -4,-2.3 5,-2.6 1,-0.2 3,-0.8 0.903 112.1 52.7 -64.2 -38.9 3.5 39.8 -15.6 34 36 A S H 3<5S+ 0 0 8 -4,-2.6 230,-0.5 1,-0.3 -1,-0.2 0.783 111.5 45.7 -67.9 -33.6 6.7 41.6 -14.5 35 37 A R H 3<5S+ 0 0 153 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.517 118.4 44.9 -85.2 -9.8 5.7 44.8 -16.4 36 38 A D T <<5S- 0 0 104 -3,-0.8 -3,-0.1 -4,-0.7 -2,-0.1 0.547 135.8 -21.9-101.5-109.3 2.1 44.7 -15.0 37 39 A T T 5S- 0 0 11 -31,-0.4 -3,-0.2 2,-0.2 -4,-0.1 0.713 82.5-121.5 -77.5 -21.9 1.5 44.0 -11.3 38 40 A G S + 0 0 98 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 -0.591 37.3 169.5 -81.1 87.9 5.5 18.6 -3.5 49 51 A V H > + 0 0 15 -2,-1.6 4,-2.4 1,-0.2 -1,-0.2 0.786 69.9 60.0 -78.9 -22.0 4.1 21.6 -1.7 50 52 A Q H > S+ 0 0 127 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.914 107.8 46.2 -68.7 -39.5 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 0.912 110.6 53.7 -69.8 -40.9 4.3 17.6 1.9 52 54 A L H X S+ 0 0 1 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.942 110.9 46.5 -51.3 -48.7 6.3 20.9 2.5 53 55 A S H X S+ 0 0 26 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.919 113.1 49.0 -63.0 -42.3 3.3 22.3 4.3 54 56 A Q H X S+ 0 0 69 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.930 112.8 45.3 -65.7 -44.8 2.8 19.1 6.3 55 57 A K H X S+ 0 0 65 -4,-2.9 4,-1.7 2,-0.2 -1,-0.2 0.865 114.1 50.5 -66.8 -37.3 6.4 18.8 7.5 56 58 A T H X S+ 0 0 2 -4,-2.2 4,-2.8 -5,-0.3 5,-0.2 0.920 109.9 49.8 -67.5 -41.2 6.5 22.5 8.3 57 59 A K H X S+ 0 0 74 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.910 107.4 54.3 -61.9 -43.8 3.3 22.3 10.3 58 60 A E H X S+ 0 0 90 -4,-2.3 4,-1.0 1,-0.2 -1,-0.2 0.908 112.9 44.6 -58.2 -41.3 4.8 19.3 12.3 59 61 A F H >X S+ 0 0 3 -4,-1.7 4,-2.0 2,-0.2 3,-0.7 0.964 114.0 46.1 -66.1 -54.9 7.8 21.4 13.1 60 62 A H H 3< S+ 0 0 4 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.855 115.8 46.5 -58.9 -36.2 6.0 24.6 14.1 61 63 A M H 3< S+ 0 0 94 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.670 117.3 41.4 -86.1 -15.7 3.4 22.8 16.2 62 64 A S H << S+ 0 0 60 -4,-1.0 -2,-0.2 -3,-0.7 -1,-0.2 0.672 83.9 105.6-105.7 -18.8 5.9 20.6 18.1 63 65 A I < - 0 0 11 -4,-2.0 70,-0.0 -5,-0.1 -4,-0.0 -0.368 60.8-143.9 -67.1 140.3 8.8 23.0 18.8 64 66 A T > - 0 0 52 1,-0.1 4,-2.1 -2,-0.1 5,-0.2 -0.596 24.1-107.2-106.1 160.1 8.9 24.0 22.5 65 67 A P H > S+ 0 0 93 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.880 120.3 56.7 -53.7 -38.5 9.9 27.3 24.2 66 68 A E H > S+ 0 0 126 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.946 108.5 45.7 -56.4 -50.3 13.1 25.7 25.4 67 69 A E H > S+ 0 0 12 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.863 107.8 57.6 -63.7 -37.4 14.1 24.8 21.8 68 70 A K H X S+ 0 0 30 -4,-2.1 4,-0.7 2,-0.2 20,-0.2 0.922 108.0 46.0 -61.7 -45.4 13.2 28.2 20.5 69 71 A W H >< S+ 0 0 132 -4,-2.0 3,-0.9 1,-0.2 -2,-0.2 0.925 111.4 53.7 -57.9 -41.6 15.6 29.9 22.9 70 72 A D H 3< S+ 0 0 105 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.787 118.4 34.4 -68.4 -25.6 18.3 27.3 22.0 71 73 A L H 3< S+ 0 0 10 -4,-1.6 17,-2.2 -3,-0.2 -1,-0.3 0.392 91.8 133.5-102.6 -1.4 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 -0.185 55.5-122.5 -64.8 138.1 17.2 31.9 18.7 73 75 A I >> - 0 0 10 15,-2.4 3,-1.9 12,-0.1 4,-1.4 -0.240 39.8 -94.9 -63.5 168.6 18.9 34.6 16.6 74 76 A R T 34 S+ 0 0 109 9,-3.1 10,-0.1 6,-0.4 -1,-0.1 0.724 119.5 71.2 -68.0 -20.4 20.8 37.2 18.5 75 77 A A T 34 S+ 0 0 82 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.758 116.1 26.8 -60.6 -27.1 17.9 39.7 18.5 76 78 A Y T <4 S+ 0 0 66 -3,-1.9 2,-0.4 1,-0.2 -2,-0.2 0.580 129.7 38.0-107.6 -18.7 16.3 37.3 21.0 77 79 A N >< - 0 0 23 -4,-1.4 3,-1.9 3,-0.1 -1,-0.2 -0.885 58.6-162.8-143.9 104.0 19.3 35.6 22.6 78 80 A K T 3 S+ 0 0 183 -2,-0.4 3,-0.4 1,-0.3 -4,-0.1 0.645 88.1 69.7 -61.7 -19.0 22.5 37.6 23.3 79 81 A E T 3 S+ 0 0 171 1,-0.2 2,-0.6 2,-0.1 -1,-0.3 0.658 89.7 66.8 -70.7 -17.0 24.5 34.3 23.7 80 82 A H X + 0 0 36 -3,-1.9 3,-2.0 1,-0.2 -6,-0.4 -0.394 54.5 152.4-107.5 56.9 24.1 33.8 19.9 81 83 A Q T 3 S+ 0 0 101 -2,-0.6 -1,-0.2 -3,-0.4 -7,-0.1 0.751 71.4 57.8 -63.0 -24.2 26.2 36.6 18.5 82 84 A D T 3 S+ 0 0 130 -3,-0.2 2,-1.1 1,-0.1 3,-0.3 0.590 88.8 84.6 -78.4 -11.9 27.0 34.6 15.2 83 85 A Q < + 0 0 21 -3,-2.0 -9,-3.1 1,-0.2 -8,-0.3 -0.737 39.5 134.0 -98.4 90.4 23.2 34.2 14.4 84 86 A V S S+ 0 0 73 -2,-1.1 -1,-0.2 -11,-0.2 -9,-0.2 0.833 87.0 10.4 -93.7 -43.7 22.1 37.2 12.6 85 87 A R S S+ 0 0 16 -3,-0.3 2,-0.3 1,-0.1 17,-0.1 0.844 115.2 67.4-101.9 -52.9 20.1 35.5 9.8 86 88 A A S S+ 0 0 0 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.637 81.4 38.1 -90.0 136.7 19.8 31.8 10.6 87 89 A G E S- I 0 102B 0 15,-2.2 15,-2.8 -2,-0.3 2,-0.4 -0.901 90.8 -23.5 130.0-162.8 17.7 30.4 13.5 88 90 A Y E -hI 72 101B 0 -17,-2.2 -15,-2.4 -2,-0.3 2,-0.6 -0.723 38.0-158.7 -95.9 136.3 14.5 31.0 15.3 89 91 A Y E - I 0 100B 59 11,-3.3 11,-2.0 -2,-0.4 2,-0.1 -0.951 28.0-140.9-112.1 106.0 12.7 34.3 15.4 90 92 A L - 0 0 16 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.342 1.6-127.8 -76.2 152.7 10.4 34.2 18.5 91 93 A S - 0 0 29 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.425 15.4-140.5 -78.8 162.9 6.9 35.4 18.9 92 94 A I B >> -O 96 0C 77 4,-2.4 4,-2.8 -2,-0.1 3,-2.7 -0.879 22.9-130.7-125.3 97.0 6.2 37.7 21.8 93 95 A P T 34 S+ 0 0 116 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.203 93.3 18.8 -54.7 138.6 2.8 36.7 23.3 94 96 A G T 34 S+ 0 0 50 1,-0.1 102,-0.4 2,-0.0 3,-0.1 0.266 137.2 38.0 82.9 -8.9 0.5 39.7 23.8 95 97 A K T <4 S+ 0 0 135 -3,-2.7 2,-0.4 1,-0.3 -1,-0.1 0.641 114.0 29.2-137.3 -50.1 2.7 41.7 21.3 96 98 A K B < -O 92 0C 57 -4,-2.8 -4,-2.4 1,-0.1 -1,-0.3 -0.988 54.4-174.9-134.0 116.1 4.2 40.0 18.2 97 99 A A + 0 0 7 -2,-0.4 -1,-0.1 -6,-0.2 -6,-0.1 0.881 55.9 81.5 -86.7 -42.3 2.2 37.2 16.8 98 100 A V + 0 0 14 89,-0.1 2,-0.3 99,-0.1 89,-0.2 -0.311 50.2 178.3 -66.8 149.5 4.4 35.9 14.0 99 101 A E E + J 0 186B 9 87,-1.6 87,-3.1 -8,-0.1 2,-0.3 -0.974 6.0 177.6-146.3 154.8 7.4 33.5 14.5 100 102 A S E -IJ 89 185B 12 -11,-2.0 -11,-3.3 -2,-0.3 2,-0.4 -0.969 26.0-138.3-155.5 163.5 9.7 31.9 12.0 101 103 A F E -IJ 88 184B 0 83,-1.2 83,-3.0 -2,-0.3 2,-0.4 -0.995 23.6-164.3-129.3 125.2 12.7 29.7 11.4 102 104 A C E +IJ 87 183B 5 -15,-2.8 -15,-2.2 -2,-0.4 2,-0.3 -0.911 8.4 178.5-111.8 139.6 15.3 30.7 8.8 103 105 A Y E - 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0 0 155 -3,-1.0 -3,-0.2 -4,-0.3 -2,-0.1 0.873 37.7-174.0 56.7 43.4 33.7 35.2 8.7 119 121 A T > < - 0 0 14 -5,-2.4 3,-1.7 -6,-0.1 -1,-0.2 -0.452 31.6 -98.2 -68.7 131.6 32.3 37.0 5.7 120 122 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.159 105.6 23.3 -50.0 145.6 29.1 39.0 6.4 121 123 A T T 3 S+ 0 0 19 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.210 97.8 106.8 77.3 -2.8 25.8 37.3 5.5 122 124 A H < + 0 0 15 -3,-1.7 2,-0.3 -8,-0.2 -1,-0.2 -0.883 40.9 157.0-105.1 130.8 27.2 33.8 5.7 123 125 A E - 0 0 18 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.968 43.4-111.3-146.1 154.8 26.3 31.6 8.7 124 126 A V - 0 0 61 -2,-0.3 -15,-0.1 -42,-0.1 -38,-0.1 -0.805 45.8-110.6 -87.3 128.0 26.2 27.9 9.5 125 127 A N - 0 0 18 -2,-0.5 2,-0.4 -17,-0.5 -22,-0.1 -0.194 23.8-141.4 -56.1 149.3 22.6 26.7 10.0 126 128 A V - 0 0 35 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.898 19.8-169.3-111.0 144.2 21.3 25.7 13.4 127 129 A W - 0 0 40 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.956 22.5-110.3-135.2 147.9 18.9 22.8 13.8 128 130 A P - 0 0 14 0, 0.0 2,-0.1 0, 0.0 9,-0.1 -0.192 58.5 -70.6 -66.5 167.7 16.7 21.3 16.5 129 131 A D > - 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