==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 17-MAR-04 1UZW . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR A.R.GRUMMITT,P.J.RUTLEDGE,I.J.CLIFTON,J.E.BALDWIN . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14362.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 219 66.6 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 . 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 24.3 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 0 154 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 161.9 -13.8 46.4 -1.3 2 4 A V - 0 0 44 1,-0.1 236,-0.1 236,-0.0 234,-0.1 -0.547 360.0-114.8 -71.1 143.2 -10.4 46.1 -2.9 3 5 A S - 0 0 77 234,-0.3 236,-2.3 232,-0.2 2,-0.4 -0.312 33.1 -98.7 -70.5 162.3 -10.3 44.8 -6.4 4 6 A K B -a 239 0A 86 234,-0.2 236,-0.2 -2,-0.0 2,-0.2 -0.705 37.9-123.5 -84.7 133.1 -8.6 41.5 -7.3 5 7 A A - 0 0 2 234,-2.9 2,-0.9 -2,-0.4 236,-0.3 -0.490 24.3-108.7 -73.2 148.0 -5.1 41.8 -8.7 6 8 A N + 0 0 49 -2,-0.2 31,-0.4 234,-0.1 33,-0.4 -0.674 49.8 163.0 -74.6 103.3 -4.2 40.2 -12.0 7 9 A V - 0 0 9 -2,-0.9 33,-0.2 31,-0.1 -1,-0.1 -0.833 23.3-155.6-126.5 93.0 -2.0 37.3 -11.0 8 10 A P - 0 0 54 0, 0.0 33,-2.9 0, 0.0 2,-0.6 -0.277 14.5-124.5 -71.7 153.1 -1.9 34.9 -13.9 9 11 A K E -f 41 0B 90 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.883 29.0-165.3 -93.1 124.0 -1.1 31.2 -13.6 10 12 A I E -f 42 0B 1 31,-3.1 33,-2.6 -2,-0.6 2,-0.8 -0.957 19.3-136.4-116.9 122.9 1.9 30.3 -15.7 11 13 A D E +f 43 0B 68 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.655 25.6 180.0 -78.0 108.6 2.8 26.7 -16.5 12 14 A V > + 0 0 0 31,-2.2 3,-2.0 -2,-0.8 4,-0.3 0.428 47.8 108.0 -93.9 3.2 6.6 26.7 -16.0 13 15 A S G > + 0 0 51 30,-0.4 3,-2.0 1,-0.3 4,-0.3 0.832 69.0 64.5 -57.3 -33.9 7.2 23.1 -16.9 14 16 A P G > S+ 0 0 34 0, 0.0 3,-1.7 0, 0.0 5,-0.3 0.794 89.2 69.9 -58.3 -24.2 8.9 24.0 -20.2 15 17 A L G < S+ 0 0 1 -3,-2.0 -2,-0.2 1,-0.3 141,-0.1 0.625 94.7 55.1 -69.2 -12.3 11.6 25.7 -18.3 16 18 A F G < S+ 0 0 106 -3,-2.0 -1,-0.3 -4,-0.3 -3,-0.1 0.488 109.1 54.6 -93.0 -7.3 12.8 22.3 -17.1 17 19 A G S < S- 0 0 42 -3,-1.7 6,-0.0 -4,-0.3 0, 0.0 -0.205 87.6-101.5-114.8-156.0 13.2 20.9 -20.6 18 20 A D S S+ 0 0 87 -2,-0.1 2,-1.2 4,-0.0 3,-0.1 0.150 73.6 113.6-123.2 21.0 14.8 21.5 -24.0 19 21 A D > - 0 0 93 -5,-0.3 4,-1.9 1,-0.2 3,-0.4 -0.770 44.7-172.5 -94.5 91.0 12.0 22.9 -26.2 20 22 A Q H > S+ 0 0 108 -2,-1.2 4,-1.9 1,-0.2 -1,-0.2 0.843 79.1 52.9 -56.7 -40.8 13.5 26.3 -26.7 21 23 A A H > S+ 0 0 52 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.829 108.5 50.1 -65.0 -37.2 10.4 27.8 -28.4 22 24 A A H > S+ 0 0 14 -3,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.859 107.4 55.0 -68.8 -36.3 8.1 26.7 -25.6 23 25 A K H X S+ 0 0 6 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.889 105.1 53.4 -61.6 -39.8 10.5 28.3 -23.1 24 26 A M H X S+ 0 0 113 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.892 105.6 52.8 -63.0 -39.4 10.2 31.5 -25.1 25 27 A R H X S+ 0 0 151 -4,-1.5 4,-1.2 2,-0.2 -1,-0.2 0.877 111.1 47.1 -66.2 -32.8 6.4 31.4 -24.8 26 28 A V H X S+ 0 0 4 -4,-1.7 4,-2.3 2,-0.2 3,-0.3 0.936 109.1 55.1 -66.3 -44.4 6.8 30.9 -21.0 27 29 A A H X S+ 0 0 3 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.897 104.2 54.3 -57.5 -39.0 9.2 33.9 -20.9 28 30 A Q H X S+ 0 0 117 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.899 107.2 50.2 -63.3 -39.1 6.7 36.1 -22.6 29 31 A Q H X S+ 0 0 72 -4,-1.2 4,-2.4 -3,-0.3 -1,-0.2 0.903 110.9 48.9 -64.4 -41.6 4.2 35.3 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.913 110.8 51.5 -62.8 -45.1 6.7 36.1 -17.2 31 33 A D H X S+ 0 0 17 -4,-2.9 4,-1.8 -5,-0.2 -2,-0.2 0.955 111.1 47.1 -55.7 -49.2 7.5 39.4 -19.1 32 34 A A H X S+ 0 0 42 -4,-2.5 4,-0.9 1,-0.2 -2,-0.2 0.925 114.4 46.0 -62.1 -43.8 3.8 40.4 -19.2 33 35 A A H ><>S+ 0 0 6 -4,-2.4 5,-2.4 1,-0.2 3,-0.6 0.922 112.2 51.5 -67.7 -38.4 3.2 39.6 -15.5 34 36 A S H 3<5S+ 0 0 8 -4,-2.7 230,-0.5 1,-0.3 -1,-0.2 0.780 111.1 47.4 -69.4 -29.2 6.4 41.4 -14.5 35 37 A R H 3<5S+ 0 0 154 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.590 118.3 44.1 -82.8 -16.7 5.4 44.5 -16.4 36 38 A D T <<5S- 0 0 109 -4,-0.9 -3,-0.1 -3,-0.6 -2,-0.1 0.561 134.9 -21.8 -96.0-107.7 1.8 44.4 -14.9 37 39 A T T 5S- 0 0 10 -31,-0.4 -3,-0.2 2,-0.2 -4,-0.1 0.705 82.1-121.9 -83.6 -19.5 1.2 43.7 -11.2 38 40 A G S + 0 0 95 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 -0.631 37.0 168.6 -83.7 84.0 5.4 18.4 -3.5 49 51 A V H > S+ 0 0 10 -2,-1.5 4,-2.4 1,-0.2 -1,-0.2 0.778 70.3 60.2 -74.6 -25.9 4.0 21.4 -1.6 50 52 A Q H > S+ 0 0 121 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.918 107.1 46.4 -67.3 -40.1 1.5 19.4 0.4 51 53 A R H > S+ 0 0 117 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.908 110.3 54.2 -67.3 -40.9 4.4 17.4 1.9 52 54 A L H X S+ 0 0 2 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.935 110.5 46.7 -52.0 -50.3 6.3 20.6 2.6 53 55 A S H X S+ 0 0 30 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.908 112.5 49.3 -62.6 -41.8 3.2 22.0 4.4 54 56 A Q H X S+ 0 0 79 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.914 113.2 45.5 -64.8 -47.3 2.8 18.8 6.4 55 57 A K H X S+ 0 0 64 -4,-2.8 4,-1.9 2,-0.2 -1,-0.2 0.885 113.9 49.7 -64.3 -38.1 6.4 18.6 7.5 56 58 A T H X S+ 0 0 2 -4,-2.2 4,-2.9 -5,-0.3 5,-0.2 0.898 110.5 50.2 -66.9 -42.9 6.5 22.3 8.4 57 59 A K H X S+ 0 0 61 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.916 107.5 53.0 -62.8 -42.8 3.3 21.9 10.4 58 60 A E H X S+ 0 0 91 -4,-2.3 4,-0.9 2,-0.2 -2,-0.2 0.924 113.9 45.0 -58.7 -41.5 4.7 18.9 12.3 59 61 A F H >X S+ 0 0 4 -4,-1.9 4,-2.1 2,-0.2 3,-0.7 0.956 114.5 45.6 -64.3 -54.0 7.8 21.1 13.2 60 62 A H H 3< S+ 0 0 4 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.850 115.9 46.2 -61.6 -35.6 5.9 24.3 14.2 61 63 A M H 3< S+ 0 0 95 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.621 118.0 41.1 -86.2 -14.3 3.4 22.5 16.3 62 64 A S H << S+ 0 0 60 -4,-0.9 -2,-0.2 -3,-0.7 -1,-0.2 0.667 84.5 103.2-107.9 -21.1 5.9 20.3 18.1 63 65 A I < - 0 0 11 -4,-2.1 70,-0.0 -5,-0.1 -4,-0.0 -0.398 62.4-143.6 -64.8 140.2 8.8 22.6 18.9 64 66 A T > - 0 0 55 1,-0.1 4,-2.1 -2,-0.1 3,-0.3 -0.590 23.2-107.1-103.9 163.6 8.9 23.8 22.5 65 67 A P H > S+ 0 0 90 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.904 119.6 57.8 -55.9 -38.0 9.8 27.0 24.1 66 68 A E H > S+ 0 0 122 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.909 108.3 45.5 -56.0 -50.0 12.9 25.5 25.4 67 69 A E H > S+ 0 0 12 -3,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.844 106.6 59.8 -66.1 -33.9 14.1 24.6 21.9 68 70 A K H X S+ 0 0 28 -4,-2.1 4,-0.6 2,-0.2 3,-0.5 0.930 107.2 45.4 -62.7 -45.4 13.1 28.0 20.5 69 71 A W H >< S+ 0 0 132 -4,-2.2 3,-1.0 1,-0.2 -1,-0.2 0.930 110.9 54.1 -60.6 -40.5 15.6 29.7 22.9 70 72 A D H 3< S+ 0 0 93 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.754 117.4 36.0 -69.1 -16.8 18.2 27.2 22.1 71 73 A L H 3< S+ 0 0 12 -4,-1.4 17,-2.3 -3,-0.5 -1,-0.3 0.316 91.6 133.2-108.4 -1.5 17.8 27.9 18.3 72 74 A A B << -h 88 0B 0 -3,-1.0 17,-0.2 -4,-0.6 11,-0.1 -0.263 55.1-120.5 -65.3 145.3 17.2 31.6 18.6 73 75 A I >> - 0 0 2 15,-2.3 3,-1.9 12,-0.1 4,-1.6 -0.213 39.1 -94.3 -68.9 170.2 18.8 34.3 16.5 74 76 A R T 34 S+ 0 0 25 9,-3.0 10,-0.1 6,-0.4 -1,-0.1 0.770 119.7 68.9 -57.9 -32.1 20.9 37.1 18.2 75 77 A A T 34 S+ 0 0 61 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.771 115.9 26.1 -62.1 -24.8 18.0 39.5 18.4 76 78 A Y T <4 S+ 0 0 44 -3,-1.9 2,-0.4 1,-0.3 -2,-0.2 0.603 129.6 38.3-110.8 -16.8 16.3 37.2 20.9 77 79 A N >< - 0 0 24 -4,-1.6 3,-2.0 3,-0.1 -1,-0.3 -0.884 59.3-163.5-143.3 101.1 19.3 35.4 22.5 78 80 A K T 3 S+ 0 0 181 -2,-0.4 3,-0.4 1,-0.3 -4,-0.1 0.671 87.7 69.8 -59.6 -19.9 22.6 37.4 23.2 79 81 A E T 3 S+ 0 0 168 1,-0.2 2,-0.6 2,-0.1 -1,-0.3 0.688 88.7 66.7 -69.9 -17.3 24.5 34.2 23.6 80 82 A H X + 0 0 38 -3,-2.0 3,-1.8 1,-0.2 -6,-0.4 -0.403 56.2 155.6-105.7 59.8 24.1 33.4 19.9 81 83 A Q T 3 S+ 0 0 133 -2,-0.6 -1,-0.2 -3,-0.4 -7,-0.1 0.755 71.2 56.6 -62.5 -23.8 26.2 36.2 18.3 82 84 A D T 3 S+ 0 0 138 -3,-0.2 2,-1.3 1,-0.1 3,-0.3 0.648 88.7 85.5 -80.4 -15.1 26.9 34.3 15.1 83 85 A Q < + 0 0 21 -3,-1.8 -9,-3.0 1,-0.2 -8,-0.3 -0.657 40.2 135.6 -93.1 87.7 23.2 33.8 14.4 84 86 A V S S+ 0 0 94 -2,-1.3 -9,-0.2 -11,-0.2 -1,-0.2 0.909 85.2 7.8 -90.8 -47.3 22.1 36.9 12.6 85 87 A R S S+ 0 0 17 -3,-0.3 2,-0.4 1,-0.1 17,-0.1 0.794 115.2 70.3-101.3 -49.1 20.0 35.3 9.8 86 88 A A S S+ 0 0 0 -4,-0.2 2,-0.3 -14,-0.1 17,-0.2 -0.682 80.5 37.6 -91.2 132.3 19.7 31.5 10.6 87 89 A G E S- I 0 102B 0 15,-2.1 15,-2.5 -2,-0.4 2,-0.4 -0.905 90.8 -22.2 134.7-161.9 17.6 30.2 13.4 88 90 A Y E -hI 72 101B 0 -17,-2.3 -15,-2.3 -2,-0.3 2,-0.6 -0.695 39.0-159.2 -93.2 135.7 14.4 30.7 15.3 89 91 A Y E - I 0 100B 25 11,-3.3 11,-2.0 -2,-0.4 2,-0.0 -0.944 26.6-141.6-110.6 106.0 12.6 34.1 15.4 90 92 A L - 0 0 17 -2,-0.6 2,-0.2 9,-0.2 8,-0.1 -0.318 3.0-126.8 -77.2 151.2 10.4 34.0 18.5 91 93 A S - 0 0 31 6,-0.1 6,-0.2 -2,-0.0 8,-0.1 -0.465 14.5-140.2 -77.3 161.0 6.9 35.3 18.9 92 94 A I B >> -O 96 0C 81 4,-2.6 3,-3.0 -2,-0.2 4,-2.9 -0.885 25.4-129.7-123.6 92.3 6.2 37.7 21.8 93 95 A P T 34 S+ 0 0 113 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.178 92.4 17.4 -46.6 131.6 2.8 36.7 23.1 94 96 A G T 34 S+ 0 0 41 1,-0.1 102,-0.4 100,-0.0 103,-0.1 0.243 136.3 39.3 88.7 -13.1 0.6 39.8 23.4 95 97 A K T <4 S+ 0 0 141 -3,-3.0 2,-0.4 1,-0.3 -1,-0.1 0.613 117.6 26.4-136.0 -43.8 2.8 41.8 21.1 96 98 A K B < -O 92 0C 35 -4,-2.9 -4,-2.6 1,-0.1 -1,-0.3 -0.949 57.1-177.1-134.5 110.7 4.3 40.0 18.1 97 99 A A + 0 0 12 -2,-0.4 -6,-0.1 100,-0.3 -1,-0.1 0.855 54.9 83.0 -82.3 -36.8 2.2 37.0 16.9 98 100 A V - 0 0 28 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.343 51.7-179.1 -73.4 146.7 4.3 35.6 14.1 99 101 A E E + J 0 186B 8 87,-1.8 87,-3.0 -8,-0.1 2,-0.3 -0.967 6.4 177.4-138.5 158.1 7.2 33.2 14.6 100 102 A S E -IJ 89 185B 5 -11,-2.0 -11,-3.3 -2,-0.3 2,-0.4 -0.985 27.4-138.2-156.4 164.6 9.6 31.7 12.2 101 103 A F E -IJ 88 184B 0 83,-1.5 83,-2.9 -2,-0.3 2,-0.4 -0.993 23.9-165.1-129.9 121.0 12.6 29.5 11.5 102 104 A C E +IJ 87 183B 4 -15,-2.5 -15,-2.1 -2,-0.4 2,-0.3 -0.906 7.8 178.8-106.6 139.4 15.2 30.5 8.8 103 105 A Y E - 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0 0 145 -3,-0.9 -3,-0.2 -4,-0.3 -2,-0.1 0.892 37.9-175.6 61.9 37.8 33.3 35.1 8.7 119 121 A T > < - 0 0 17 -5,-2.2 3,-1.8 -6,-0.1 -1,-0.2 -0.448 32.3 -95.1 -65.7 135.2 32.0 36.9 5.7 120 122 A P T 3 S+ 0 0 49 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.140 106.5 21.5 -52.1 145.3 28.8 38.8 6.3 121 123 A T T 3 S+ 0 0 17 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.225 99.0 106.4 76.6 -3.8 25.5 37.2 5.5 122 124 A H < + 0 0 15 -3,-1.8 2,-0.3 -8,-0.2 -1,-0.2 -0.884 40.7 154.7-103.0 133.2 27.0 33.6 5.6 123 125 A E - 0 0 17 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.981 44.3-109.4-149.1 155.6 26.2 31.4 8.6 124 126 A V - 0 0 60 -2,-0.3 -15,-0.1 1,-0.1 -38,-0.1 -0.742 45.6-110.8 -85.9 128.3 26.1 27.7 9.4 125 127 A N - 0 0 16 -17,-0.5 2,-0.3 -2,-0.5 -22,-0.1 -0.227 23.5-143.1 -56.6 146.2 22.5 26.5 9.9 126 128 A V - 0 0 36 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.887 19.0-170.0-109.0 142.8 21.2 25.5 13.4 127 129 A W - 0 0 39 -2,-0.3 3,-0.1 -24,-0.0 -24,-0.0 -0.957 23.2-109.7-133.8 150.4 18.8 22.6 13.7 128 130 A P - 0 0 15 0, 0.0 2,-0.1 0, 0.0 9,-0.1 -0.198 59.1 -69.6 -69.4 170.8 16.7 21.1 16.5 129 131 A D > - 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