==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 10-SEP-07 2VBD . 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) . 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 . 55 16.7 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 . 31 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 23.9 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 2 0 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 0 2 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 -50.7 -14.3 47.1 -1.5 2 4 A V - 0 0 61 1,-0.0 236,-0.1 236,-0.0 2,-0.1 -0.755 360.0-130.2 -90.3 132.9 -10.7 46.2 -2.7 3 5 A S - 0 0 68 -2,-0.4 236,-2.1 234,-0.3 2,-0.3 -0.417 26.8 -94.6 -85.7 158.8 -10.4 44.8 -6.2 4 6 A K B -a 239 0A 139 234,-0.2 236,-0.2 -2,-0.1 2,-0.1 -0.528 34.8-126.3 -71.5 129.8 -8.5 41.7 -7.2 5 7 A A - 0 0 4 234,-3.3 2,-0.8 -2,-0.3 236,-0.3 -0.496 26.8-109.6 -72.1 145.3 -5.0 42.0 -8.5 6 8 A N + 0 0 99 -2,-0.1 33,-0.4 234,-0.1 31,-0.3 -0.752 48.9 163.5 -72.3 105.4 -4.1 40.5 -11.9 7 9 A V - 0 0 22 -2,-0.8 33,-0.2 31,-0.1 34,-0.0 -0.852 23.4-154.0-127.8 94.6 -1.9 37.6 -10.9 8 10 A P - 0 0 44 0, 0.0 33,-3.1 0, 0.0 2,-0.6 -0.319 13.3-125.9 -66.8 154.1 -1.7 35.2 -13.8 9 11 A K E -f 41 0B 116 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.895 29.6-165.2 -96.1 121.1 -1.0 31.4 -13.5 10 12 A I E -f 42 0B 1 31,-3.7 33,-3.7 -2,-0.6 2,-0.9 -0.941 20.2-136.5-114.2 125.7 2.0 30.5 -15.6 11 13 A D E +f 43 0B 66 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.731 25.2 179.3 -77.1 110.7 2.9 26.9 -16.5 12 14 A V > + 0 0 0 31,-2.2 3,-1.9 -2,-0.9 4,-0.3 0.356 48.3 107.3 -97.7 3.3 6.7 27.1 -15.9 13 15 A S G > + 0 0 50 30,-0.4 3,-1.7 1,-0.3 4,-0.4 0.824 67.7 64.3 -60.1 -30.3 7.3 23.5 -16.8 14 16 A P G > S+ 0 0 35 0, 0.0 3,-1.4 0, 0.0 5,-0.4 0.795 90.3 71.2 -65.1 -15.1 8.9 24.2 -20.2 15 17 A L G < S+ 0 0 1 -3,-1.9 -2,-0.2 1,-0.3 141,-0.1 0.629 93.2 53.9 -72.3 -16.9 11.7 25.9 -18.2 16 18 A F G < S+ 0 0 103 -3,-1.7 -1,-0.3 -4,-0.3 -3,-0.1 0.547 108.6 59.9 -84.0 -12.6 13.0 22.6 -17.0 17 19 A G S < S- 0 0 30 -3,-1.4 6,-0.0 -4,-0.4 0, 0.0 -0.141 86.5-107.0-110.3-158.7 13.3 21.2 -20.5 18 20 A D S S+ 0 0 144 -2,-0.1 2,-1.1 5,-0.0 3,-0.1 0.072 72.8 116.4-125.4 17.5 15.0 21.8 -23.8 19 21 A D > - 0 0 94 -5,-0.4 4,-2.1 1,-0.2 3,-0.2 -0.752 43.7-172.8 -88.9 100.1 12.2 23.1 -26.0 20 22 A Q H > S+ 0 0 105 -2,-1.1 4,-1.8 1,-0.2 -1,-0.2 0.857 79.0 50.7 -68.6 -34.2 13.6 26.6 -26.7 21 23 A A H > S+ 0 0 51 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.901 109.9 50.2 -68.2 -39.8 10.6 28.0 -28.4 22 24 A A H > S+ 0 0 15 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.880 107.6 54.6 -69.5 -36.1 8.3 26.9 -25.6 23 25 A K H X S+ 0 0 3 -4,-2.1 4,-2.7 -9,-0.2 -1,-0.2 0.898 105.5 54.1 -62.0 -37.7 10.7 28.6 -23.0 24 26 A M H X S+ 0 0 106 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.906 104.5 53.2 -65.5 -38.1 10.3 31.8 -25.0 25 27 A R H X S+ 0 0 157 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.866 111.0 46.9 -63.2 -34.4 6.5 31.7 -24.7 26 28 A V H X S+ 0 0 4 -4,-1.6 4,-2.1 2,-0.2 3,-0.3 0.935 109.0 55.5 -67.8 -41.1 7.0 31.3 -20.9 27 29 A A H X S+ 0 0 2 -4,-2.7 4,-2.7 1,-0.3 -2,-0.2 0.894 104.5 53.5 -56.2 -43.9 9.4 34.2 -20.9 28 30 A Q H X S+ 0 0 118 -4,-2.3 4,-2.3 1,-0.2 -1,-0.3 0.863 107.3 50.1 -61.3 -43.0 6.8 36.4 -22.6 29 31 A Q H X S+ 0 0 71 -4,-1.3 4,-2.5 -3,-0.3 -1,-0.2 0.896 110.9 49.9 -61.1 -39.3 4.3 35.6 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.894 109.9 50.9 -63.5 -42.9 6.9 36.4 -17.2 31 33 A D H X S+ 0 0 17 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.940 111.4 48.1 -61.9 -43.3 7.6 39.7 -19.0 32 34 A A H X S+ 0 0 41 -4,-2.3 4,-1.0 1,-0.2 -2,-0.2 0.937 114.0 44.8 -64.6 -46.9 4.0 40.6 -19.1 33 35 A A H <>S+ 0 0 4 -4,-2.5 5,-2.5 1,-0.2 6,-0.4 0.867 112.5 53.2 -63.8 -36.2 3.3 39.8 -15.5 34 36 A S H <5S+ 0 0 5 -4,-2.3 230,-0.6 1,-0.2 -1,-0.2 0.792 111.3 44.9 -74.7 -29.9 6.5 41.7 -14.5 35 37 A R H <5S+ 0 0 139 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.608 118.5 45.2 -84.6 -15.5 5.5 44.8 -16.3 36 38 A D T <5S- 0 0 93 -4,-1.0 -3,-0.1 -3,-0.3 -2,-0.1 0.502 135.3 -21.1 -97.9-115.8 1.9 44.7 -14.9 37 39 A T T 5S- 0 0 10 -31,-0.3 -3,-0.2 2,-0.2 -4,-0.1 0.718 81.9-124.3 -72.5 -17.1 1.2 44.0 -11.2 38 40 A G S + 0 0 95 -2,-0.4 4,-1.9 1,-0.2 5,-0.1 -0.619 37.7 169.2 -82.2 88.3 5.4 18.6 -3.5 49 51 A V H > + 0 0 14 -2,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.761 69.0 60.6 -75.6 -26.3 4.0 21.6 -1.6 50 52 A Q H > S+ 0 0 132 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.942 108.7 46.1 -69.2 -36.7 1.4 19.6 0.4 51 53 A R H > S+ 0 0 113 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.929 109.5 53.7 -64.8 -47.9 4.3 17.7 2.0 52 54 A L H X S+ 0 0 2 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.929 111.3 47.0 -48.2 -50.0 6.3 20.9 2.6 53 55 A S H X S+ 0 0 26 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.924 113.4 48.4 -64.1 -36.5 3.2 22.2 4.4 54 56 A Q H X S+ 0 0 70 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.945 113.2 45.0 -69.6 -46.3 2.8 19.0 6.4 55 57 A K H X S+ 0 0 66 -4,-3.0 4,-1.8 2,-0.2 -1,-0.2 0.892 115.6 48.8 -64.2 -38.1 6.4 18.8 7.5 56 58 A T H X S+ 0 0 2 -4,-2.2 4,-2.7 -5,-0.3 5,-0.2 0.930 109.6 51.2 -69.9 -45.3 6.5 22.5 8.3 57 59 A K H X S+ 0 0 116 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.916 107.6 53.9 -48.7 -50.0 3.2 22.2 10.4 58 60 A E H X S+ 0 0 94 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.906 112.1 45.3 -60.6 -42.9 4.7 19.2 12.3 59 61 A F H >X S+ 0 0 3 -4,-1.8 4,-2.0 2,-0.2 3,-0.5 0.954 113.2 47.4 -59.7 -54.8 7.8 21.4 13.2 60 62 A H H 3< S+ 0 0 8 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.861 115.2 45.7 -62.4 -36.2 5.9 24.5 14.2 61 63 A M H 3< S+ 0 0 105 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.750 117.7 41.8 -82.6 -18.7 3.5 22.7 16.4 62 64 A S H << S+ 0 0 58 -4,-1.2 -2,-0.2 -3,-0.5 -1,-0.2 0.619 84.3 104.2-105.8 -15.4 6.0 20.5 18.1 63 65 A I < - 0 0 11 -4,-2.0 3,-0.0 -5,-0.1 70,-0.0 -0.389 62.6-143.9 -62.1 138.2 8.9 23.0 18.8 64 66 A T > - 0 0 51 1,-0.1 4,-2.0 -2,-0.1 3,-0.2 -0.742 22.9-107.9-105.5 160.6 8.9 24.1 22.5 65 67 A P H > S+ 0 0 95 0, 0.0 4,-1.7 0, 0.0 5,-0.2 0.874 120.6 55.6 -50.3 -43.2 9.7 27.4 24.2 66 68 A E H > S+ 0 0 123 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.926 107.8 48.2 -57.5 -46.6 13.0 25.9 25.5 67 69 A E H > S+ 0 0 11 1,-0.2 4,-1.8 -3,-0.2 -1,-0.2 0.877 105.8 59.0 -64.2 -34.8 14.0 24.9 21.9 68 70 A K H < S+ 0 0 33 -4,-2.0 4,-0.4 1,-0.2 20,-0.2 0.901 107.7 43.4 -65.6 -44.6 13.2 28.4 20.6 69 71 A W H >< S+ 0 0 131 -4,-1.7 3,-1.1 2,-0.2 -1,-0.2 0.921 112.4 55.6 -62.3 -42.0 15.6 30.2 22.9 70 72 A D H 3< S+ 0 0 105 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.826 119.4 32.0 -62.1 -27.2 18.2 27.4 22.2 71 73 A L T 3< S+ 0 0 13 -4,-1.8 17,-2.4 -5,-0.1 -1,-0.3 0.346 93.3 134.3-106.7 0.0 17.9 28.2 18.5 72 74 A A B < -h 88 0B 0 -3,-1.1 17,-0.2 -4,-0.4 11,-0.1 -0.237 54.9-118.9 -65.4 140.0 17.2 31.9 18.7 73 75 A I >> - 0 0 3 15,-2.3 3,-2.0 12,-0.1 4,-1.8 -0.226 37.9 -96.4 -63.9 165.9 18.8 34.6 16.6 74 76 A R T 34 S+ 0 0 107 9,-3.2 10,-0.1 6,-0.4 6,-0.1 0.792 120.0 67.9 -57.9 -37.4 20.9 37.3 18.2 75 77 A A T 34 S+ 0 0 59 8,-0.4 -1,-0.3 1,-0.2 3,-0.2 0.759 116.7 27.1 -59.0 -23.9 18.1 39.8 18.3 76 78 A Y T <4 S+ 0 0 46 -3,-2.0 2,-0.4 1,-0.3 -2,-0.2 0.603 131.1 35.9-107.7 -21.1 16.4 37.5 20.8 77 79 A N >< - 0 0 21 -4,-1.8 3,-2.1 3,-0.1 -1,-0.3 -0.882 59.8-164.7-140.2 100.0 19.3 35.8 22.4 78 80 A K T 3 S+ 0 0 155 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.588 86.2 70.7 -66.1 -8.2 22.4 37.8 22.9 79 81 A E T 3 S+ 0 0 156 1,-0.2 2,-0.9 -6,-0.1 -1,-0.3 0.682 87.8 68.3 -69.1 -20.6 24.5 34.6 23.5 80 82 A H X + 0 0 37 -3,-2.1 3,-2.3 1,-0.2 -6,-0.4 -0.362 59.4 158.1-104.5 56.8 24.1 33.7 19.9 81 83 A Q T 3 S+ 0 0 95 -2,-0.9 -1,-0.2 -3,-0.3 -7,-0.1 0.767 70.8 52.9 -54.6 -31.4 26.2 36.5 18.4 82 84 A D T 3 S+ 0 0 119 -3,-0.2 2,-1.3 1,-0.2 3,-0.3 0.505 87.8 90.6 -79.8 -8.3 26.9 34.7 15.1 83 85 A Q < + 0 0 20 -3,-2.3 -9,-3.2 1,-0.2 -8,-0.4 -0.650 38.8 135.5 -94.6 81.1 23.2 34.2 14.5 84 86 A V S S+ 0 0 78 -2,-1.3 -1,-0.2 -11,-0.2 -9,-0.2 0.873 84.7 7.4 -85.9 -44.4 22.2 37.3 12.5 85 87 A R S S+ 0 0 6 -3,-0.3 2,-0.3 1,-0.1 17,-0.1 0.844 115.0 66.2-105.1 -48.5 20.1 35.5 9.8 86 88 A A S S+ 0 0 1 15,-0.1 2,-0.3 -14,-0.1 17,-0.2 -0.666 78.9 40.9 -95.9 138.6 19.6 31.8 10.6 87 89 A G E S- I 0 102B 0 15,-2.2 15,-2.6 -2,-0.3 2,-0.4 -0.890 91.4 -20.1 129.4-159.9 17.6 30.4 13.5 88 90 A Y E -hI 72 101B 0 -17,-2.4 -15,-2.3 -2,-0.3 2,-0.6 -0.654 39.1-160.0 -94.7 132.7 14.5 31.0 15.4 89 91 A Y E - I 0 100B 9 11,-3.4 11,-1.9 -2,-0.4 -2,-0.0 -0.945 26.5-144.2-108.3 105.5 12.6 34.4 15.4 90 92 A L - 0 0 17 -2,-0.6 2,-0.2 9,-0.2 8,-0.1 -0.292 1.5-131.0 -77.4 151.2 10.4 34.3 18.5 91 93 A S - 0 0 29 6,-0.1 6,-0.2 8,-0.0 8,-0.1 -0.530 13.6-136.0 -79.2 167.4 6.9 35.8 18.9 92 94 A I B >> -O 96 0C 80 4,-2.6 3,-3.3 -2,-0.2 4,-2.3 -0.882 20.4-132.5-123.9 97.3 6.0 38.0 21.8 93 95 A P T 34 S+ 0 0 116 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.195 95.7 21.3 -47.9 137.8 2.6 37.0 23.2 94 96 A G T 34 S+ 0 0 41 1,-0.1 102,-0.3 100,-0.0 103,-0.1 0.140 136.1 35.8 86.4 -18.5 0.5 40.2 23.7 95 97 A K T <4 S+ 0 0 132 -3,-3.3 2,-0.4 1,-0.3 -1,-0.1 0.676 115.7 25.8-135.8 -41.0 2.7 42.1 21.2 96 98 A K B < -O 92 0C 28 -4,-2.3 -4,-2.6 1,-0.1 -1,-0.3 -0.916 55.6-174.1-139.2 110.0 4.2 40.4 18.0 97 99 A A + 0 0 13 -2,-0.4 -6,-0.1 100,-0.3 -1,-0.1 0.874 54.7 84.6 -77.2 -43.7 2.2 37.4 16.8 98 100 A V + 0 0 18 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.257 49.7 176.3 -68.9 146.3 4.4 36.0 14.0 99 101 A E E + J 0 186B 8 87,-2.0 87,-3.5 -8,-0.1 2,-0.3 -0.957 4.5 170.6-143.7 161.8 7.2 33.6 14.5 100 102 A S E -IJ 89 185B 0 -11,-1.9 -11,-3.4 -2,-0.3 2,-0.4 -0.991 29.8-128.6-164.7 164.8 9.6 31.8 12.2 101 103 A F E -IJ 88 184B 0 83,-1.5 83,-2.8 -2,-0.3 2,-0.4 -0.996 25.5-163.2-126.2 126.6 12.6 29.7 11.5 102 104 A C E +IJ 87 183B 1 -15,-2.6 -15,-2.2 -2,-0.4 2,-0.3 -0.916 9.1 177.7-115.4 134.5 15.2 30.8 8.9 103 105 A Y E - 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0 0 156 -3,-1.0 -3,-0.2 1,-0.2 -2,-0.1 0.889 37.4-174.2 56.1 42.6 33.6 35.2 8.8 119 121 A T > < - 0 0 16 -5,-2.6 3,-1.7 -6,-0.1 -1,-0.2 -0.507 31.2 -99.5 -69.7 133.3 32.1 37.0 5.8 120 122 A P T 3 S+ 0 0 64 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.143 105.6 22.4 -52.7 145.3 28.9 39.0 6.6 121 123 A T T 3 S+ 0 0 18 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.188 99.1 104.8 79.9 -10.8 25.5 37.2 5.7 122 124 A H < + 0 0 13 -3,-1.7 2,-0.3 -8,-0.2 -1,-0.2 -0.865 44.6 155.8 -94.3 127.7 27.2 33.8 5.6 123 125 A E - 0 0 18 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.993 45.3-109.9-147.6 155.7 26.3 31.5 8.7 124 126 A V - 0 0 60 -2,-0.3 -15,-0.1 -42,-0.1 -38,-0.1 -0.751 46.3-111.5 -83.3 127.6 26.2 27.9 9.6 125 127 A N - 0 0 17 -2,-0.5 2,-0.3 -17,-0.5 -22,-0.1 -0.165 23.0-142.1 -59.2 147.3 22.6 26.7 10.0 126 128 A V - 0 0 36 -55,-0.1 -39,-0.1 0, 0.0 -1,-0.1 -0.878 20.1-171.6-106.4 141.3 21.3 25.8 13.5 127 129 A W - 0 0 40 -2,-0.3 3,-0.1 -24,-0.0 -24,-0.0 -0.947 23.3-111.1-131.2 152.2 18.9 22.8 13.8 128 130 A P - 0 0 17 0, 0.0 2,-0.2 0, 0.0 9,-0.1 -0.177 58.8 -67.1 -71.5 174.4 16.8 21.4 16.6 129 131 A D > - 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