==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 04-SEP-07 2VAU . 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) . 14476.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 215 65.2 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 . 27 8.2 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 24.2 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 0 183 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -16.0 -14.3 46.8 -2.0 2 4 A V - 0 0 66 234,-0.0 236,-0.1 236,-0.0 2,-0.1 -0.858 360.0-124.9 -93.9 134.7 -10.7 46.3 -3.0 3 5 A S - 0 0 67 -2,-0.4 236,-2.1 234,-0.3 2,-0.3 -0.394 26.1 -98.2 -81.0 161.6 -10.3 44.8 -6.5 4 6 A K B -a 239 0A 138 234,-0.2 236,-0.2 1,-0.1 2,-0.2 -0.574 36.5-123.1 -78.1 133.7 -8.5 41.6 -7.3 5 7 A A - 0 0 2 234,-3.3 2,-0.9 -2,-0.3 236,-0.3 -0.493 25.4-109.7 -73.4 143.3 -4.9 41.9 -8.6 6 8 A N + 0 0 99 -2,-0.2 33,-0.4 234,-0.1 31,-0.3 -0.699 49.9 161.0 -72.0 105.4 -4.0 40.4 -12.0 7 9 A V - 0 0 22 -2,-0.9 33,-0.2 31,-0.1 34,-0.0 -0.835 23.6-155.9-130.4 92.2 -1.8 37.6 -11.1 8 10 A P - 0 0 46 0, 0.0 33,-3.0 0, 0.0 2,-0.5 -0.315 14.7-123.7 -70.2 154.4 -1.6 35.1 -13.9 9 11 A K E -f 41 0B 113 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.829 28.6-167.1 -91.5 126.3 -0.8 31.4 -13.6 10 12 A I E -f 42 0B 1 31,-3.3 33,-2.7 -2,-0.5 2,-0.9 -0.980 20.6-135.0-120.5 123.8 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 -0.722 24.5-178.4 -76.7 109.8 3.1 26.9 -16.6 12 14 A V > + 0 0 0 31,-2.1 3,-1.8 -2,-0.9 4,-0.4 0.347 49.6 107.6 -92.5 2.5 6.9 27.0 -16.0 13 15 A S G > + 0 0 53 30,-0.4 3,-1.8 1,-0.3 4,-0.3 0.842 69.8 62.8 -56.2 -35.3 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,-0.4 0.816 89.9 70.1 -62.2 -20.5 9.1 24.2 -20.2 15 17 A L G < S+ 0 0 1 -3,-1.8 -2,-0.2 1,-0.3 141,-0.1 0.672 93.8 56.0 -67.5 -17.2 11.9 26.0 -18.3 16 18 A F G < S+ 0 0 110 -3,-1.8 -1,-0.3 -4,-0.4 2,-0.1 0.510 108.5 57.0 -84.2 -7.8 13.1 22.6 -17.1 17 19 A G S < S- 0 0 30 -3,-1.7 6,-0.0 -4,-0.3 0, 0.0 -0.240 87.1-104.3-117.7-160.0 13.5 21.3 -20.7 18 20 A D S S+ 0 0 143 -2,-0.1 2,-1.1 4,-0.0 3,-0.1 0.032 71.7 116.8-125.2 22.0 15.2 21.9 -24.0 19 21 A D > - 0 0 91 -5,-0.4 4,-2.3 1,-0.2 5,-0.2 -0.778 43.5-172.0 -93.0 96.7 12.4 23.3 -26.2 20 22 A Q H > S+ 0 0 104 -2,-1.1 4,-2.0 1,-0.2 -1,-0.2 0.876 79.6 50.6 -64.2 -38.5 13.8 26.7 -26.8 21 23 A A H > S+ 0 0 51 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.917 110.6 49.5 -64.0 -41.7 10.7 28.1 -28.5 22 24 A A H > S+ 0 0 15 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.887 107.8 54.8 -66.6 -35.9 8.4 27.0 -25.7 23 25 A K H X S+ 0 0 2 -4,-2.3 4,-2.9 1,-0.2 -1,-0.2 0.894 106.2 52.6 -62.6 -39.8 10.9 28.6 -23.2 24 26 A M H X S+ 0 0 107 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.913 105.8 53.0 -62.7 -37.9 10.5 31.9 -25.1 25 27 A R H X S+ 0 0 151 -4,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.877 111.6 46.5 -68.1 -30.1 6.7 31.7 -24.9 26 28 A V H X S+ 0 0 4 -4,-1.8 4,-2.3 2,-0.2 3,-0.5 0.949 109.4 54.6 -70.7 -46.7 7.1 31.3 -21.1 27 29 A A H X S+ 0 0 2 -4,-2.9 4,-2.9 1,-0.3 -2,-0.2 0.891 104.8 54.3 -51.0 -42.5 9.6 34.2 -21.0 28 30 A Q H X S+ 0 0 118 -4,-2.5 4,-2.4 1,-0.2 -1,-0.3 0.878 107.2 49.9 -61.8 -42.3 7.0 36.3 -22.7 29 31 A Q H X S+ 0 0 71 -4,-1.2 4,-2.5 -3,-0.5 -2,-0.2 0.910 111.4 49.3 -63.4 -40.2 4.4 35.5 -20.0 30 32 A I H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.925 110.5 50.6 -61.6 -44.2 7.0 36.4 -17.3 31 33 A D H X S+ 0 0 16 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.928 111.2 48.9 -59.1 -46.9 7.8 39.7 -19.1 32 34 A A H X S+ 0 0 41 -4,-2.4 4,-1.1 2,-0.2 -2,-0.2 0.941 114.0 43.7 -63.7 -47.9 4.1 40.5 -19.2 33 35 A A H <>S+ 0 0 4 -4,-2.5 5,-2.5 1,-0.2 3,-0.5 0.910 112.3 54.0 -63.6 -37.7 3.4 39.8 -15.5 34 36 A S H <5S+ 0 0 5 -4,-2.7 230,-0.5 1,-0.3 -1,-0.2 0.803 111.8 44.3 -69.3 -32.8 6.6 41.6 -14.5 35 37 A R H <5S+ 0 0 138 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.596 118.1 46.6 -84.1 -17.8 5.5 44.8 -16.4 36 38 A D T <5S- 0 0 96 -4,-1.1 -3,-0.1 -3,-0.5 -2,-0.1 0.559 135.4 -22.8 -92.5-112.9 1.9 44.6 -15.1 37 39 A T T 5S- 0 0 11 -31,-0.3 -3,-0.2 2,-0.2 -4,-0.1 0.672 83.0-120.6 -77.0 -16.8 1.3 44.0 -11.3 38 40 A G S + 0 0 97 -2,-0.3 4,-1.8 1,-0.2 5,-0.1 -0.626 36.4 169.8 -85.7 90.0 5.4 18.7 -3.5 49 51 A V H > S+ 0 0 14 -2,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.788 70.2 61.2 -76.6 -28.6 4.0 21.7 -1.7 50 52 A Q H > S+ 0 0 129 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.929 107.7 45.5 -60.9 -41.0 1.5 19.7 0.4 51 53 A R H > S+ 0 0 117 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.898 110.6 54.3 -69.9 -41.1 4.3 17.7 1.9 52 54 A L H X S+ 0 0 2 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.931 111.0 46.2 -49.3 -52.0 6.3 21.0 2.5 53 55 A S H X S+ 0 0 26 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.922 113.5 48.7 -62.2 -42.0 3.2 22.4 4.4 54 56 A Q H X S+ 0 0 68 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.946 113.2 44.6 -64.8 -47.4 2.8 19.2 6.4 55 57 A K H X S+ 0 0 64 -4,-3.0 4,-1.8 2,-0.2 -1,-0.2 0.858 114.7 50.7 -64.6 -36.8 6.4 18.9 7.5 56 58 A T H X S+ 0 0 1 -4,-2.1 4,-2.9 -5,-0.3 5,-0.2 0.948 110.1 49.3 -67.5 -46.1 6.4 22.7 8.3 57 59 A K H X S+ 0 0 110 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.903 107.9 54.5 -55.2 -48.3 3.2 22.3 10.4 58 60 A E H X S+ 0 0 91 -4,-2.6 4,-0.9 1,-0.2 -1,-0.2 0.893 112.9 43.7 -55.3 -43.8 4.7 19.4 12.3 59 61 A F H >X S+ 0 0 3 -4,-1.8 4,-2.2 2,-0.2 3,-0.7 0.960 114.4 46.4 -63.0 -58.2 7.8 21.5 13.2 60 62 A H H 3< S+ 0 0 7 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.852 115.3 47.1 -56.4 -40.2 6.0 24.7 14.1 61 63 A M H 3< S+ 0 0 103 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.696 118.0 39.2 -82.3 -14.5 3.4 22.9 16.2 62 64 A S H << S+ 0 0 60 -4,-0.9 -2,-0.2 -3,-0.7 -1,-0.2 0.676 83.5 106.3-109.0 -18.6 5.8 20.7 18.1 63 65 A I < - 0 0 10 -4,-2.2 70,-0.0 -5,-0.1 -4,-0.0 -0.378 62.1-141.0 -64.8 137.2 8.8 23.0 18.8 64 66 A T > - 0 0 52 -2,-0.1 4,-2.2 1,-0.1 5,-0.2 -0.546 21.6-108.5 -99.7 161.7 8.9 24.1 22.5 65 67 A P H > S+ 0 0 95 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.880 119.8 56.0 -55.4 -36.8 9.8 27.3 24.2 66 68 A E H > S+ 0 0 116 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.941 109.1 47.0 -60.5 -44.6 13.0 25.8 25.5 67 69 A E H > S+ 0 0 11 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.872 107.0 56.3 -65.6 -39.1 14.0 24.9 21.9 68 70 A K H X S+ 0 0 30 -4,-2.2 4,-0.8 1,-0.2 3,-0.4 0.933 109.3 46.1 -63.2 -43.2 13.1 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 0.939 111.3 53.2 -61.0 -43.1 15.5 30.0 23.0 70 72 A D H 3< S+ 0 0 106 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.777 118.5 35.3 -65.5 -21.7 18.2 27.4 22.1 71 73 A L H 3< S+ 0 0 13 -4,-1.4 17,-2.1 -3,-0.4 -1,-0.3 0.377 92.5 134.5-107.8 -3.0 17.9 28.2 18.4 72 74 A A B << -h 88 0B 0 -3,-0.9 17,-0.2 -4,-0.8 11,-0.1 -0.187 54.5-120.0 -64.4 140.4 17.2 31.9 18.7 73 75 A I >> - 0 0 2 15,-2.2 3,-2.2 12,-0.1 4,-1.7 -0.252 38.2 -96.7 -64.1 164.7 18.8 34.6 16.6 74 76 A R T 34 S+ 0 0 113 9,-3.0 10,-0.1 6,-0.4 -1,-0.1 0.778 120.9 68.2 -57.3 -30.6 20.9 37.3 18.3 75 77 A A T 34 S+ 0 0 59 8,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.768 115.8 27.0 -64.9 -23.5 17.9 39.7 18.3 76 78 A Y T <4 S+ 0 0 45 -3,-2.2 2,-0.4 1,-0.2 -2,-0.2 0.598 130.5 36.7-107.0 -19.6 16.2 37.4 20.9 77 79 A N >< - 0 0 22 -4,-1.7 3,-2.1 3,-0.1 -1,-0.2 -0.874 59.1-163.0-144.3 101.5 19.3 35.8 22.5 78 80 A K T 3 S+ 0 0 160 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.625 88.1 70.3 -61.5 -15.0 22.4 37.8 23.2 79 81 A E T 3 S+ 0 0 152 1,-0.2 2,-0.7 2,-0.1 -1,-0.3 0.704 89.3 66.8 -70.8 -19.7 24.4 34.5 23.7 80 82 A H X + 0 0 38 -3,-2.1 3,-1.9 1,-0.2 -6,-0.4 -0.439 56.3 155.2-107.4 58.1 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 0.728 70.8 56.3 -60.7 -27.3 26.2 36.6 18.4 82 84 A D T 3 S+ 0 0 126 -3,-0.2 2,-1.3 1,-0.1 3,-0.3 0.629 88.4 85.4 -79.4 -13.3 26.9 34.7 15.2 83 85 A Q < + 0 0 21 -3,-1.9 -9,-3.0 1,-0.2 -8,-0.4 -0.663 40.3 135.7 -95.3 86.2 23.2 34.2 14.4 84 86 A V S S+ 0 0 74 -2,-1.3 -1,-0.2 -11,-0.2 -9,-0.2 0.851 85.7 10.3 -91.9 -45.0 22.2 37.3 12.6 85 87 A R S S+ 0 0 7 -3,-0.3 2,-0.4 246,-0.1 17,-0.1 0.859 115.3 65.2 -96.7 -54.2 20.2 35.6 9.9 86 88 A A S S+ 0 0 1 245,-0.1 2,-0.3 15,-0.1 17,-0.2 -0.709 78.8 41.4 -89.9 135.1 19.7 31.9 10.7 87 89 A G E S- I 0 102B 0 15,-1.7 15,-2.5 -2,-0.4 2,-0.3 -0.920 90.4 -23.6 133.9-157.7 17.7 30.4 13.5 88 90 A Y E -hI 72 101B 0 -17,-2.1 -15,-2.2 -2,-0.3 2,-0.6 -0.689 39.6-158.8 -98.1 136.8 14.4 31.0 15.4 89 91 A Y E - I 0 100B 10 11,-3.3 11,-1.9 -2,-0.3 2,-0.1 -0.961 26.8-140.5-112.4 106.6 12.6 34.3 15.5 90 92 A L - 0 0 15 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.366 1.2-129.3 -76.2 149.2 10.3 34.3 18.5 91 93 A S - 0 0 29 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.439 14.5-140.4 -76.2 167.4 6.8 35.6 19.0 92 94 A I B >> -O 96 0C 80 4,-2.2 4,-2.9 -2,-0.1 3,-2.8 -0.863 21.9-132.6-130.8 93.3 6.0 37.8 21.9 93 95 A P T 34 S+ 0 0 119 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.164 92.3 20.7 -51.7 137.8 2.6 36.8 23.3 94 96 A G T 34 S+ 0 0 43 1,-0.1 102,-0.3 100,-0.0 103,-0.1 0.195 136.5 36.9 86.2 -14.5 0.4 39.9 23.8 95 97 A K T <4 S+ 0 0 138 -3,-2.8 2,-0.4 1,-0.3 -1,-0.1 0.633 115.4 29.9-134.9 -37.5 2.6 42.0 21.4 96 98 A K B < -O 92 0C 30 -4,-2.9 -4,-2.2 1,-0.1 -1,-0.3 -0.954 49.9-176.0-140.7 117.8 3.9 40.1 18.3 97 99 A A + 0 0 9 -2,-0.4 -6,-0.1 100,-0.3 -1,-0.1 0.859 57.0 85.0 -83.6 -46.2 2.1 37.2 16.7 98 100 A V + 0 0 25 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.329 47.3 170.6 -63.8 145.9 4.5 36.1 14.0 99 101 A E E + J 0 186B 8 87,-1.6 87,-3.2 -8,-0.1 2,-0.3 -0.972 6.9 170.0-146.3 158.5 7.3 33.6 14.6 100 102 A S E -IJ 89 185B 4 -11,-1.9 -11,-3.3 -2,-0.3 2,-0.4 -0.964 29.5-128.0-161.6 170.4 9.6 31.9 12.1 101 103 A F E -IJ 88 184B 0 83,-1.2 83,-3.0 -2,-0.3 2,-0.4 -0.997 23.9-164.0-132.3 125.0 12.7 29.8 11.4 102 104 A C E +IJ 87 183B 1 -15,-2.5 -15,-1.7 -2,-0.4 2,-0.3 -0.900 9.3 175.8-113.2 136.7 15.3 30.8 8.9 103 105 A Y E - 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0 0 159 -3,-1.0 -3,-0.2 1,-0.2 -2,-0.1 0.895 37.2-175.5 49.5 44.2 33.6 35.1 8.8 119 121 A T > < - 0 0 16 -5,-2.6 3,-1.7 -6,-0.1 -1,-0.2 -0.504 32.2 -96.6 -68.3 133.4 32.3 37.0 5.8 120 122 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.189 106.3 22.8 -50.8 145.8 29.0 38.9 6.5 121 123 A T T 3 S+ 0 0 19 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.221 98.5 107.5 78.6 -5.3 25.7 37.3 5.7 122 124 A H < + 0 0 15 -3,-1.7 2,-0.3 -8,-0.2 -1,-0.2 -0.905 41.4 155.2-101.2 130.7 27.3 33.8 5.8 123 125 A E - 0 0 18 -2,-0.5 2,-0.6 -18,-0.1 -15,-0.1 -0.965 45.3-111.0-146.3 155.0 26.4 31.5 8.7 124 126 A V - 0 0 59 -2,-0.3 -15,-0.1 -9,-0.1 -38,-0.1 -0.825 47.2-110.6 -84.6 127.5 26.2 27.8 9.6 125 127 A N - 0 0 17 -2,-0.6 2,-0.4 -17,-0.4 -22,-0.1 -0.117 23.5-140.5 -56.3 147.2 22.6 26.8 10.0 126 128 A V - 0 0 35 -55,-0.1 -39,-0.1 0, 0.0 -1,-0.1 -0.895 21.2-170.1-105.5 141.1 21.3 25.8 13.5 127 129 A W - 0 0 41 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.951 22.4-110.4-128.6 155.0 18.9 22.9 13.8 128 130 A P - 0 0 15 0, 0.0 2,-0.2 0, 0.0 9,-0.1 -0.199 57.9 -68.1 -71.2 171.7 16.7 21.4 16.5 129 131 A D > - 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