==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT PROTEIN (CYTOCHROME) 20-AUG-99 1QL3 . COMPND 2 MOLECULE: CYTOCHROME C552; . SOURCE 2 ORGANISM_SCIENTIFIC: PARACOCCUS DENITRIFICANS; . AUTHOR A.HARRENGA,B.REINCKE,H.RUETERJANS,B.LUDWIG,H.MICHEL . 396 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20240.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 239 60.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 2.0 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 . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), 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 . 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 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 118 29.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 5 2 3 2 0 4 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 4 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 2 A A 0 0 107 0, 0.0 89,-0.1 0, 0.0 85,-0.0 0.000 360.0 360.0 360.0 7.3 13.1 -0.7 12.1 2 3 A D > - 0 0 79 84,-0.2 4,-2.4 1,-0.1 3,-0.5 -0.803 360.0-175.6-108.0 100.0 16.8 -1.4 13.0 3 4 A P H > S+ 0 0 65 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.781 84.7 57.3 -59.2 -35.5 17.3 -2.2 16.8 4 5 A A H > S+ 0 0 57 2,-0.2 4,-1.0 1,-0.2 -2,-0.0 0.902 110.3 42.8 -65.7 -41.2 21.1 -2.3 16.4 5 6 A A H > S+ 0 0 25 -3,-0.5 4,-1.7 1,-0.2 3,-0.4 0.891 111.9 56.5 -70.3 -37.6 21.2 1.2 15.1 6 7 A G H X S+ 0 0 0 -4,-2.4 4,-2.1 84,-0.4 -2,-0.2 0.860 98.2 60.8 -61.3 -35.7 18.6 2.2 17.7 7 8 A E H < S+ 0 0 118 -4,-2.0 4,-0.3 1,-0.2 -1,-0.2 0.901 105.4 48.2 -58.3 -41.2 20.9 0.9 20.5 8 9 A K H >< S+ 0 0 172 -4,-1.0 3,-1.7 -3,-0.4 4,-0.2 0.898 107.7 54.0 -66.3 -43.2 23.5 3.5 19.3 9 10 A V H >< S+ 0 0 17 -4,-1.7 3,-2.4 1,-0.3 -1,-0.2 0.863 96.6 67.8 -60.8 -32.5 20.9 6.3 19.3 10 11 A F G >X S+ 0 0 15 -4,-2.1 3,-2.8 1,-0.3 4,-1.8 0.700 78.0 81.8 -62.7 -15.8 20.1 5.4 22.9 11 12 A G G <4 S+ 0 0 11 -3,-1.7 130,-0.4 -4,-0.3 4,-0.3 0.797 85.5 59.5 -58.1 -24.1 23.6 6.7 23.7 12 13 A K G <4 S+ 0 0 99 -3,-2.4 -1,-0.3 -4,-0.2 -2,-0.2 0.432 111.0 39.9 -82.6 0.4 21.9 10.1 23.6 13 14 A C T X> S+ 0 0 20 -3,-2.8 4,-2.0 -4,-0.1 3,-1.9 0.597 89.2 85.5-119.2 -25.3 19.5 9.0 26.4 14 15 A K T 3< S+ 0 0 113 -4,-1.8 -2,-0.1 1,-0.3 -3,-0.1 0.679 76.2 72.5 -58.0 -19.3 21.7 7.0 28.8 15 16 A A T 34 S+ 0 0 22 -4,-0.3 -1,-0.3 1,-0.2 10,-0.2 0.818 120.2 12.9 -66.9 -24.5 22.9 10.1 30.6 16 17 A C T <4 S+ 0 0 37 -3,-1.9 10,-2.9 1,-0.1 2,-0.3 0.554 123.2 57.7-127.1 -13.1 19.4 10.3 32.3 17 18 A H < - 0 0 24 -4,-2.0 2,-0.3 8,-0.2 11,-0.2 -0.949 54.1-163.8-128.7 150.0 17.6 7.0 31.6 18 19 A K - 0 0 56 4,-0.5 11,-2.7 -2,-0.3 12,-0.6 -0.838 18.7-149.5-124.9 159.9 18.3 3.3 32.3 19 20 A L S S+ 0 0 37 -2,-0.3 9,-0.1 9,-0.2 12,-0.0 0.091 84.3 81.9-114.5 20.0 16.8 0.2 30.8 20 21 A D S S- 0 0 95 2,-0.2 -1,-0.1 10,-0.0 3,-0.1 0.152 112.3 -97.7-110.8 15.1 17.2 -1.8 34.1 21 22 A G S S+ 0 0 32 1,-0.3 2,-0.3 -3,-0.2 7,-0.3 0.280 85.5 127.1 88.2 -11.7 14.2 -0.6 35.9 22 23 A N - 0 0 60 5,-0.1 -4,-0.5 177,-0.0 -1,-0.3 -0.609 50.4-143.3 -84.1 140.3 16.1 2.0 37.9 23 24 A D + 0 0 53 -2,-0.3 176,-0.2 4,-0.1 2,-0.1 -0.719 33.8 143.9 -99.7 146.8 15.0 5.6 37.9 24 25 A G S S- 0 0 30 2,-2.5 -7,-0.1 -8,-0.3 -8,-0.1 -0.304 75.0 -16.7-145.2-124.8 17.4 8.5 37.9 25 26 A V S S+ 0 0 54 -10,-0.2 -8,-0.2 -2,-0.1 -9,-0.1 0.955 141.8 20.1 -57.2 -44.5 17.3 11.9 36.3 26 27 A G S S- 0 0 8 -10,-2.9 -2,-2.5 1,-0.1 -8,-0.2 -0.729 102.5 -88.1-117.3 165.1 14.5 10.4 34.1 27 28 A P - 0 0 17 0, 0.0 -9,-0.2 0, 0.0 -4,-0.1 -0.297 56.1 -84.3 -71.2 158.0 12.3 7.4 34.7 28 29 A H - 0 0 35 -7,-0.3 -9,-0.2 -11,-0.2 -5,-0.1 -0.355 36.3-155.4 -58.1 143.6 13.5 3.9 33.6 29 30 A L > + 0 0 25 -11,-2.7 3,-2.2 -7,-0.2 4,-0.3 0.500 54.4 115.7-103.7 -6.1 12.6 3.4 29.9 30 31 A N T 3 S+ 0 0 44 -12,-0.6 69,-0.2 1,-0.3 66,-0.1 -0.514 91.9 13.1 -64.7 125.0 12.4 -0.4 29.7 31 32 A G T 3 S+ 0 0 16 64,-0.4 -1,-0.3 67,-0.4 68,-0.1 0.600 89.3 130.0 82.8 14.8 8.8 -1.2 28.9 32 33 A V X + 0 0 6 -3,-2.2 3,-2.0 63,-0.1 24,-0.3 0.794 38.5 98.7 -72.1 -28.7 8.0 2.5 28.0 33 34 A V T 3 S+ 0 0 18 -4,-0.3 24,-0.2 1,-0.3 3,-0.1 -0.464 104.4 1.0 -66.1 120.3 6.4 1.7 24.6 34 35 A G T 3 S+ 0 0 41 22,-2.8 -1,-0.3 -2,-0.3 23,-0.2 0.398 102.3 141.5 82.9 -2.2 2.6 1.8 25.1 35 36 A R < - 0 0 42 -3,-2.0 21,-2.4 21,-0.3 -1,-0.3 -0.426 64.6 -91.8 -74.2 144.1 3.2 2.7 28.8 36 37 A T B > -A 55 0A 84 19,-0.2 3,-1.8 -2,-0.1 19,-0.3 -0.306 47.5-108.8 -53.7 129.1 0.9 5.1 30.5 37 38 A V T 3 S+ 0 0 8 17,-2.7 16,-0.2 1,-0.3 -1,-0.1 -0.486 105.7 6.5 -64.1 129.6 2.4 8.7 30.2 38 39 A A T 3 S+ 0 0 24 -2,-0.2 -1,-0.3 1,-0.1 7,-0.1 0.799 96.6 135.6 64.9 33.6 3.7 9.7 33.6 39 40 A G < + 0 0 33 -3,-1.8 2,-0.8 2,-0.1 -2,-0.1 0.438 23.5 108.0 -95.0 -2.1 2.8 6.2 34.7 40 41 A V S > S- 0 0 15 -4,-0.1 3,-1.5 -5,-0.1 5,-0.1 -0.692 70.2-130.2 -82.0 110.6 5.9 5.3 36.8 41 42 A D T 3 S+ 0 0 162 -2,-0.8 3,-0.1 1,-0.2 -2,-0.1 -0.309 87.2 15.9 -59.0 131.3 4.9 5.2 40.4 42 43 A G T 3 S+ 0 0 81 1,-0.3 2,-0.3 3,-0.0 -1,-0.2 0.117 90.8 120.9 95.3 -26.2 7.2 7.2 42.6 43 44 A F < - 0 0 35 -3,-1.5 2,-1.4 1,-0.1 -1,-0.3 -0.583 67.0-125.6 -75.1 137.4 9.0 9.2 39.9 44 45 A N - 0 0 117 -2,-0.3 2,-0.1 -3,-0.1 -1,-0.1 -0.657 36.2-174.9 -86.8 86.6 8.6 12.9 40.3 45 46 A Y - 0 0 24 -2,-1.4 -19,-0.0 -5,-0.1 30,-0.0 -0.424 29.8-102.4 -77.6 155.7 7.2 14.0 37.0 46 47 A S > - 0 0 20 -2,-0.1 4,-2.0 1,-0.1 5,-0.2 -0.282 35.3-109.0 -68.1 162.9 6.6 17.6 36.0 47 48 A D H > S+ 0 0 116 1,-0.2 4,-1.5 2,-0.2 5,-0.2 0.921 118.6 53.8 -64.0 -42.4 3.0 18.8 36.2 48 49 A P H > S+ 0 0 49 0, 0.0 4,-1.1 0, 0.0 3,-0.3 0.916 108.4 49.5 -59.7 -39.5 2.7 19.0 32.4 49 50 A M H >> S+ 0 0 17 1,-0.2 3,-0.7 2,-0.2 4,-0.7 0.940 110.6 49.9 -63.5 -43.6 3.8 15.4 32.0 50 51 A K H 3< S+ 0 0 121 -4,-2.0 -1,-0.2 1,-0.2 -3,-0.1 0.734 114.1 46.6 -64.7 -23.7 1.3 14.3 34.7 51 52 A A H 3< S+ 0 0 85 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.586 91.3 83.4 -94.4 -13.3 -1.5 16.2 32.8 52 53 A H H << S- 0 0 80 -4,-1.1 -2,-0.2 -3,-0.7 -1,-0.1 0.924 72.2-173.8 -58.8 -52.9 -0.6 15.0 29.3 53 54 A G < + 0 0 36 -4,-0.7 -1,-0.1 -16,-0.2 -2,-0.1 -0.084 33.4 73.3 82.5 176.9 -2.5 11.7 29.5 54 55 A G S S- 0 0 32 -17,-0.1 -17,-2.7 -18,-0.1 2,-0.3 -0.173 80.7 -67.1 73.0-170.6 -2.6 8.8 27.0 55 56 A D B -A 36 0A 64 -19,-0.3 2,-2.0 147,-0.1 -19,-0.2 -0.772 41.8-101.0-116.1 165.3 0.1 6.2 26.4 56 57 A W + 0 0 17 -21,-2.4 -22,-2.8 -24,-0.3 -21,-0.3 -0.491 53.5 176.8 -84.7 68.1 3.6 6.3 24.8 57 58 A T > - 0 0 38 -2,-2.0 4,-3.1 -24,-0.2 5,-0.2 -0.276 47.0-101.8 -65.9 158.5 2.5 4.9 21.5 58 59 A P H > S+ 0 0 63 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.912 125.1 46.9 -50.8 -41.8 5.1 4.7 18.7 59 60 A E H > S+ 0 0 38 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.919 112.0 48.6 -66.3 -46.4 3.7 7.9 17.1 60 61 A A H > S+ 0 0 10 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.942 114.0 49.0 -58.5 -44.8 3.5 9.8 20.4 61 62 A L H X S+ 0 0 9 -4,-3.1 4,-2.6 1,-0.2 -2,-0.2 0.897 109.2 50.1 -61.7 -45.8 7.1 8.7 21.2 62 63 A Q H X S+ 0 0 8 -4,-2.4 4,-0.9 -5,-0.2 -1,-0.2 0.907 113.2 46.6 -64.2 -38.1 8.5 9.7 17.8 63 64 A E H >X S+ 0 0 1 -4,-2.2 4,-1.7 2,-0.2 3,-0.6 0.929 112.8 49.5 -67.4 -44.7 7.0 13.2 18.0 64 65 A F H 3< S+ 0 0 13 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.894 109.2 52.1 -61.6 -40.2 8.2 13.7 21.6 65 66 A L H 3< S+ 0 0 18 -4,-2.6 17,-2.7 1,-0.2 -1,-0.2 0.706 105.9 55.4 -72.6 -18.2 11.7 12.6 20.7 66 67 A T H << S- 0 0 27 -4,-0.9 -1,-0.2 -3,-0.6 -2,-0.2 0.910 135.7 -4.3 -77.5 -41.4 11.8 15.1 17.9 67 68 A N >X - 0 0 63 -4,-1.7 3,-1.6 14,-0.1 4,-1.6 -0.631 65.3-171.1-155.4 86.0 10.9 18.0 20.1 68 69 A P H 3> S+ 0 0 1 0, 0.0 4,-2.9 0, 0.0 3,-0.3 0.880 87.9 48.7 -47.6 -47.9 10.2 17.2 23.8 69 70 A K H 34 S+ 0 0 106 10,-0.3 5,-0.1 1,-0.2 217,-0.1 0.612 106.6 56.1 -74.2 -12.9 8.9 20.7 24.7 70 71 A A H <4 S+ 0 0 10 -3,-1.6 3,-0.3 -6,-0.2 -1,-0.2 0.833 115.6 37.4 -83.6 -34.3 6.6 20.9 21.8 71 72 A V H < S+ 0 0 14 -4,-1.6 2,-0.5 -3,-0.3 -2,-0.2 0.887 135.0 22.4 -81.3 -44.4 4.8 17.7 22.7 72 73 A V S >< S- 0 0 3 -4,-2.9 3,-2.1 -5,-0.2 -1,-0.3 -0.836 85.5-151.9-124.3 87.1 4.9 18.3 26.5 73 74 A K T 3 S+ 0 0 146 -2,-0.5 -3,-0.1 -3,-0.3 -4,-0.1 -0.460 82.4 19.8 -63.8 126.0 5.4 22.0 27.0 74 75 A G T 3 S+ 0 0 48 1,-0.2 -1,-0.3 -2,-0.2 -25,-0.1 0.477 85.7 157.2 94.3 2.2 7.1 22.6 30.3 75 76 A T < - 0 0 7 -3,-2.1 -1,-0.2 1,-0.1 -6,-0.1 -0.230 44.8-137.3 -57.9 150.6 8.6 19.1 30.6 76 77 A K S S+ 0 0 115 2,-0.1 2,-0.8 -7,-0.0 -1,-0.1 0.418 72.0 112.3 -90.5 3.0 11.7 18.9 32.7 77 78 A M - 0 0 40 1,-0.1 2,-1.2 2,-0.1 -8,-0.1 -0.683 55.7-159.8 -77.2 111.3 13.4 16.6 30.2 78 79 A A + 0 0 72 -2,-0.8 2,-0.4 -10,-0.1 -1,-0.1 -0.642 42.0 128.0 -97.3 72.8 16.3 18.7 28.8 79 80 A F - 0 0 53 -2,-1.2 -10,-0.3 1,-0.1 3,-0.1 -1.000 53.3-144.5-128.2 127.7 17.0 17.0 25.5 80 81 A A - 0 0 98 -2,-0.4 2,-0.2 1,-0.2 -11,-0.1 0.835 50.3-111.5 -61.7 -38.8 17.1 19.0 22.3 81 82 A G - 0 0 13 -14,-0.1 -15,-0.3 -13,-0.1 -1,-0.2 -0.500 15.5 -88.8 125.5 163.2 15.6 16.2 20.2 82 83 A L - 0 0 1 -17,-2.7 6,-0.1 -20,-0.2 -15,-0.1 -0.931 32.5-171.3-110.3 102.5 16.3 13.8 17.4 83 84 A P + 0 0 92 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.768 61.9 83.6 -68.4 -24.5 15.7 15.5 14.0 84 85 A K > - 0 0 113 1,-0.1 4,-1.8 2,-0.0 3,-0.4 -0.701 64.9-154.0 -88.3 122.9 16.1 12.4 11.9 85 86 A I H > S+ 0 0 37 -2,-0.5 4,-2.9 1,-0.2 5,-0.2 0.867 96.0 58.1 -60.0 -37.2 13.1 10.2 11.5 86 87 A E H > S+ 0 0 101 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.899 106.0 49.6 -60.1 -40.7 15.3 7.1 10.9 87 88 A D H > S+ 0 0 44 -3,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.895 112.8 46.2 -64.1 -43.4 17.0 7.7 14.2 88 89 A R H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.906 113.7 49.1 -66.2 -40.8 13.7 7.9 16.1 89 90 A A H X S+ 0 0 40 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.927 113.4 45.4 -64.2 -47.8 12.4 4.8 14.3 90 91 A N H X S+ 0 0 27 -4,-2.7 4,-2.5 2,-0.2 -84,-0.4 0.907 112.8 51.3 -63.7 -42.2 15.5 2.7 15.0 91 92 A L H X S+ 0 0 2 -4,-2.3 4,-2.9 2,-0.2 -2,-0.2 0.925 109.9 49.3 -61.5 -45.5 15.5 3.9 18.7 92 93 A I H X S+ 0 0 12 -4,-2.5 4,-2.9 2,-0.2 -1,-0.2 0.916 109.5 51.9 -61.9 -39.8 11.8 3.0 19.1 93 94 A A H X S+ 0 0 16 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.927 110.7 49.3 -61.0 -41.9 12.6 -0.5 17.5 94 95 A Y H X S+ 0 0 31 -4,-2.5 4,-0.9 1,-0.2 3,-0.4 0.945 111.5 48.1 -61.2 -47.9 15.4 -0.8 20.1 95 96 A L H >< S+ 0 0 9 -4,-2.9 3,-1.0 1,-0.2 -64,-0.4 0.890 106.8 57.0 -61.7 -38.7 13.1 0.2 22.9 96 97 A E H >< S+ 0 0 93 -4,-2.9 3,-1.3 1,-0.3 -1,-0.2 0.847 102.3 55.2 -61.6 -32.9 10.4 -2.3 21.7 97 98 A G H 3< S+ 0 0 58 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.739 106.1 52.9 -70.1 -22.6 13.0 -5.1 22.0 98 99 A Q T << 0 0 80 -3,-1.0 -67,-0.4 -4,-0.9 -1,-0.3 0.109 360.0 360.0 -98.0 18.6 13.5 -4.0 25.7 99 100 A Q < 0 0 143 -3,-1.3 -1,-0.2 -69,-0.2 -2,-0.1 0.800 360.0 360.0 -62.7 360.0 9.8 -4.2 26.5 100 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 101 2 B A 0 0 155 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -27.8 19.7 22.2 56.0 102 3 B D + 0 0 68 252,-0.1 2,-0.2 2,-0.0 255,-0.1 -0.386 360.0 179.0-155.9 62.1 21.3 18.8 56.8 103 4 B P - 0 0 50 0, 0.0 5,-0.0 0, 0.0 0, 0.0 -0.524 28.6-119.4 -72.8 135.2 23.6 17.6 53.9 104 5 B A > - 0 0 9 -2,-0.2 4,-2.0 1,-0.1 3,-0.3 -0.217 28.8 -98.3 -70.0 166.4 25.3 14.3 54.3 105 6 B A H > S+ 0 0 28 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.896 121.3 45.7 -50.0 -54.2 29.1 13.8 54.3 106 7 B G H > S+ 0 0 0 84,-0.3 4,-1.9 1,-0.2 -1,-0.2 0.826 108.5 56.4 -63.4 -34.9 29.5 12.7 50.7 107 8 B E H 4 S+ 0 0 85 -3,-0.3 4,-0.3 2,-0.2 -1,-0.2 0.912 108.0 49.3 -63.5 -39.0 27.2 15.4 49.4 108 9 B K H >< S+ 0 0 142 -4,-2.0 3,-1.8 1,-0.2 4,-0.3 0.906 106.8 54.4 -66.9 -41.8 29.5 18.0 51.1 109 10 B V H >< S+ 0 0 10 -4,-2.0 3,-2.6 1,-0.3 -1,-0.2 0.894 96.7 66.4 -60.0 -36.6 32.5 16.4 49.5 110 11 B F G >X S+ 0 0 15 -4,-1.9 3,-2.2 1,-0.3 4,-1.7 0.691 79.7 82.0 -59.1 -15.8 30.8 16.8 46.1 111 12 B G G <4 S+ 0 0 36 -3,-1.8 4,-0.3 -4,-0.3 -1,-0.3 0.801 85.2 58.9 -58.2 -26.0 31.2 20.5 46.7 112 13 B K G <4 S+ 0 0 120 -3,-2.6 -1,-0.3 -4,-0.3 -2,-0.2 0.604 111.5 39.7 -77.7 -11.7 34.8 20.0 45.4 113 14 B C T X> S+ 0 0 22 -3,-2.2 4,-2.0 -4,-0.2 3,-1.8 0.654 89.2 86.0-110.1 -24.2 33.4 18.6 42.1 114 15 B K T 3< S+ 0 0 141 -4,-1.7 -2,-0.1 1,-0.3 -3,-0.1 0.668 75.1 71.4 -59.0 -20.6 30.4 20.8 41.2 115 16 B A T 34 S+ 0 0 98 -4,-0.3 -1,-0.3 1,-0.2 10,-0.2 0.846 121.1 14.6 -64.3 -27.3 32.5 23.6 39.5 116 17 B C T <4 S+ 0 0 56 -3,-1.8 10,-2.2 1,-0.2 2,-0.4 0.579 123.0 59.3-122.0 -15.0 33.0 21.1 36.6 117 18 B H < - 0 0 27 -4,-2.0 2,-0.2 8,-0.1 -1,-0.2 -0.968 56.1-162.8-128.2 140.9 30.5 18.3 37.1 118 19 B K - 0 0 115 4,-0.5 11,-2.7 -2,-0.4 12,-0.7 -0.682 17.6-148.8-114.0 162.4 26.7 18.1 37.3 119 20 B L S S+ 0 0 34 -2,-0.2 12,-0.1 9,-0.2 9,-0.0 0.093 83.4 80.6-116.5 21.1 24.4 15.4 38.6 120 21 B D S S- 0 0 68 2,-0.2 -1,-0.1 10,-0.1 3,-0.1 0.070 112.4 -95.9-115.6 20.5 21.6 16.1 36.1 121 22 B G S S+ 0 0 7 1,-0.3 2,-0.3 -3,-0.2 7,-0.3 0.269 87.3 124.4 85.1 -11.5 22.8 14.3 33.0 122 23 B N - 0 0 70 5,-0.1 -4,-0.5 -107,-0.1 2,-0.3 -0.604 49.4-145.8 -87.8 142.8 24.3 17.5 31.5 123 24 B D + 0 0 67 -2,-0.3 2,-0.1 4,-0.1 -6,-0.1 -0.785 30.1 145.3-105.5 151.7 28.0 17.7 30.5 124 25 B G S S- 0 0 53 2,-2.6 -8,-0.1 -8,-0.4 -7,-0.1 -0.211 77.0 -17.6-145.6-123.8 30.3 20.8 30.8 125 26 B V S S+ 0 0 117 -10,-0.2 -8,-0.1 -2,-0.1 -9,-0.1 0.926 142.6 23.7 -60.3 -43.5 34.0 21.1 31.5 126 27 B G S S- 0 0 7 -10,-2.2 -2,-2.6 1,-0.1 -8,-0.3 -0.809 101.3 -95.2-115.9 160.2 33.7 17.6 32.9 127 28 B P - 0 0 16 0, 0.0 -4,-0.1 0, 0.0 -5,-0.1 -0.339 53.0 -82.5 -71.8 157.6 31.0 14.9 32.1 128 29 B H - 0 0 8 -7,-0.3 -9,-0.2 -11,-0.1 -5,-0.1 -0.318 37.2-156.1 -56.1 140.7 27.9 14.4 34.2 129 30 B L > + 0 0 22 -11,-2.7 3,-2.2 -7,-0.1 4,-0.3 0.491 58.1 109.6-101.3 -10.2 28.8 12.3 37.2 130 31 B N T 3 S+ 0 0 2 -12,-0.7 69,-0.3 1,-0.3 66,-0.1 -0.540 93.5 16.6 -63.3 133.1 25.3 10.9 38.0 131 32 B G T 3 S+ 0 0 25 67,-2.8 -1,-0.3 64,-0.5 68,-0.1 0.526 89.6 125.2 80.2 6.7 25.6 7.2 37.0 132 33 B V X + 0 0 5 -3,-2.2 3,-2.2 66,-0.3 24,-0.4 0.866 45.0 91.2 -67.9 -35.3 29.4 7.3 37.0 133 34 B V T 3 S+ 0 0 35 -4,-0.3 24,-0.2 1,-0.3 3,-0.1 -0.476 106.4 6.0 -66.9 118.8 29.8 4.4 39.5 134 35 B G T 3 S+ 0 0 46 22,-2.8 -1,-0.3 -2,-0.4 23,-0.2 0.332 102.0 136.0 90.2 -4.7 30.1 1.3 37.4 135 36 B R < - 0 0 44 -3,-2.2 21,-2.9 21,-0.4 -1,-0.3 -0.425 66.5 -97.5 -77.1 148.8 30.1 3.3 34.2 136 37 B T B > -B 155 0B 85 19,-0.3 3,-1.3 -2,-0.1 19,-0.3 -0.434 48.1-106.5 -61.7 132.5 32.5 2.6 31.3 137 38 B V T 3 S+ 0 0 11 17,-2.6 16,-0.1 1,-0.3 -1,-0.1 -0.448 101.0 4.1 -65.6 134.2 35.5 4.9 31.6 138 39 B A T 3 S+ 0 0 24 -2,-0.1 -1,-0.3 1,-0.1 7,-0.1 0.835 96.1 126.2 59.6 42.1 35.4 7.7 28.9 139 40 B G < + 0 0 25 -3,-1.3 2,-0.4 2,-0.1 -2,-0.1 0.370 21.3 124.1-112.8 5.1 32.0 6.4 27.7 140 41 B V > - 0 0 12 -4,-0.1 3,-1.3 1,-0.1 -128,-0.1 -0.559 69.5-109.7 -72.6 126.0 29.8 9.5 27.8 141 42 B D T 3 S- 0 0 75 -130,-0.4 -1,-0.1 -2,-0.4 3,-0.1 -0.242 94.2 -1.3 -53.7 125.5 28.2 10.2 24.4 142 43 B G T 3 S+ 0 0 77 1,-0.2 2,-0.3 -3,-0.0 -1,-0.2 0.232 93.0 130.7 79.4 -16.6 29.6 13.3 22.7 143 44 B F < - 0 0 38 -3,-1.3 2,-1.1 1,-0.1 -1,-0.2 -0.579 58.1-130.0 -74.6 134.5 32.0 14.3 25.5 144 45 B N - 0 0 117 -2,-0.3 2,-0.2 -3,-0.1 -1,-0.1 -0.696 31.0-171.2 -88.4 97.6 35.6 15.1 24.3 145 46 B Y - 0 0 24 -2,-1.1 2,-0.1 -7,-0.1 -19,-0.0 -0.481 27.5-103.9 -84.8 158.6 37.9 13.1 26.6 146 47 B S > - 0 0 10 -2,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.363 33.8-111.9 -74.0 158.3 41.7 13.4 26.6 147 48 B D H > S+ 0 0 123 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.926 118.1 53.4 -60.6 -42.4 43.6 10.6 25.0 148 49 B P H > S+ 0 0 48 0, 0.0 4,-0.6 0, 0.0 3,-0.3 0.910 109.1 48.6 -59.5 -41.1 45.0 9.4 28.3 149 50 B M H >> S+ 0 0 19 1,-0.2 3,-1.1 2,-0.2 4,-0.6 0.907 108.2 53.8 -64.9 -40.1 41.4 9.2 29.8 150 51 B K H 3< S+ 0 0 108 -4,-2.2 -1,-0.2 1,-0.2 3,-0.2 0.788 111.0 48.8 -62.5 -26.2 40.2 7.3 26.7 151 52 B A H 3< S+ 0 0 81 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.506 85.0 87.9 -92.2 -7.8 43.1 4.8 27.4 152 53 B H H << S- 0 0 60 -3,-1.1 -1,-0.2 -4,-0.6 -2,-0.1 0.950 75.8-171.4 -55.8 -49.9 42.4 4.2 31.1 153 54 B G < + 0 0 37 -4,-0.6 -2,-0.1 1,-0.2 -15,-0.1 -0.027 33.5 61.0 82.4 171.5 40.0 1.4 30.4 154 55 B G S S- 0 0 56 -17,-0.1 -17,-2.6 -18,-0.1 2,-0.3 -0.222 86.9 -60.7 70.5-162.5 37.6 -0.6 32.5 155 56 B D B -B 136 0B 79 -19,-0.3 2,-1.8 -17,-0.0 -19,-0.3 -0.750 48.0 -99.4-116.4 164.6 34.7 0.8 34.5 156 57 B W + 0 0 18 -21,-2.9 -22,-2.8 -24,-0.4 -21,-0.4 -0.577 54.6 171.0 -87.0 72.3 34.5 3.3 37.3 157 58 B T > - 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0 0 32 -3,-2.2 2,-1.5 1,-0.1 -1,-0.3 -0.536 67.9-121.7 -73.5 143.4 22.6 4.5 75.1 344 45 D N - 0 0 115 -2,-0.2 2,-0.1 -3,-0.1 -1,-0.1 -0.635 39.9-176.7 -88.2 83.6 26.3 4.7 75.5 345 46 D Y - 0 0 23 -2,-1.5 -19,-0.0 -5,-0.1 30,-0.0 -0.404 29.3-105.1 -78.7 154.5 27.4 6.3 72.2 346 47 D S > - 0 0 22 -2,-0.1 4,-2.0 1,-0.1 5,-0.2 -0.265 33.9-109.5 -69.6 163.2 31.0 6.9 71.2 347 48 D D H > S+ 0 0 126 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.928 117.7 52.7 -65.5 -43.6 32.2 10.5 71.4 348 49 D P H > S+ 0 0 45 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.916 108.9 50.6 -60.0 -37.0 32.4 10.9 67.6 349 50 D M H >> S+ 0 0 15 1,-0.2 4,-0.7 2,-0.2 3,-0.6 0.954 110.6 48.7 -63.6 -46.0 28.8 9.7 67.2 350 51 D K H 3< S+ 0 0 116 -4,-2.0 -1,-0.2 1,-0.2 3,-0.2 0.773 114.7 46.4 -62.8 -29.5 27.6 12.2 69.9 351 52 D A H 3< S+ 0 0 87 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.653 91.9 83.7 -87.9 -16.4 29.5 15.0 68.1 352 53 D H H << S- 0 0 75 -4,-1.3 -2,-0.2 -3,-0.6 -1,-0.2 0.871 73.1-173.5 -55.4 -47.1 28.3 14.1 64.6 353 54 D G < + 0 0 36 -4,-0.7 -2,-0.1 -16,-0.2 -1,-0.1 0.020 33.7 72.9 74.0 175.2 25.0 16.0 64.9 354 55 D G S S- 0 0 30 -17,-0.1 -17,-2.8 2,-0.1 2,-0.3 -0.176 79.8 -68.5 76.7-171.6 22.1 16.0 62.4 355 56 D D B -D 336 0D 63 -19,-0.3 2,-2.2 -253,-0.1 -19,-0.2 -0.785 41.3-100.4-119.2 162.3 19.6 13.2 61.6 356 57 D W + 0 0 18 -21,-2.5 -22,-2.7 -24,-0.4 -21,-0.3 -0.531 52.7 178.6 -81.5 72.4 19.7 9.8 60.1 357 58 D T > - 0 0 35 -2,-2.2 4,-2.9 -24,-0.2 5,-0.3 -0.317 45.9-103.8 -68.4 158.5 18.4 11.0 56.7 358 59 D P H > S+ 0 0 65 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.923 124.4 47.8 -53.3 -39.5 18.1 8.3 54.1 359 60 D E H > S+ 0 0 40 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.928 111.7 47.6 -66.5 -47.9 21.2 9.7 52.4 360 61 D A H > S+ 0 0 9 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.950 114.5 49.0 -57.7 -46.7 23.3 9.9 55.7 361 62 D L H X S+ 0 0 9 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.896 109.6 49.6 -58.1 -48.8 22.2 6.4 56.5 362 63 D Q H X S+ 0 0 8 -4,-2.5 4,-0.9 -5,-0.3 -1,-0.2 0.901 113.9 46.4 -63.1 -38.1 23.1 4.9 53.1 363 64 D E H >X S+ 0 0 1 -4,-2.2 4,-1.6 2,-0.2 3,-0.6 0.936 112.8 49.7 -66.7 -47.0 26.5 6.5 53.3 364 65 D F H 3< S+ 0 0 13 -4,-2.9 -2,-0.2 1,-0.2 7,-0.2 0.904 109.8 51.2 -58.8 -40.5 27.1 5.3 56.8 365 66 D L H 3< S+ 0 0 15 -4,-2.7 17,-2.9 1,-0.2 -1,-0.2 0.703 104.7 57.2 -73.4 -18.5 26.0 1.8 55.9 366 67 D T H << S- 0 0 27 -4,-0.9 -1,-0.2 -3,-0.6 -2,-0.2 0.887 135.5 -5.6 -75.2 -38.7 28.5 1.7 53.0 367 68 D N >X - 0 0 63 -4,-1.6 3,-1.4 14,-0.1 4,-1.4 -0.619 64.4-169.4-160.9 88.3 31.4 2.5 55.3 368 69 D P H 3> S+ 0 0 2 0, 0.0 4,-2.7 0, 0.0 3,-0.3 0.852 89.2 50.8 -47.8 -47.9 30.6 3.2 59.0 369 70 D K H 34 S+ 0 0 105 10,-0.3 -183,-0.1 1,-0.2 5,-0.1 0.675 105.7 57.7 -67.9 -21.9 34.1 4.5 59.9 370 71 D A H <4 S+ 0 0 9 -3,-1.4 3,-0.3 -6,-0.2 -1,-0.2 0.852 114.7 34.9 -78.2 -35.6 34.2 6.8 56.9 371 72 D V H < S+ 0 0 15 -4,-1.4 2,-0.5 -3,-0.3 -2,-0.2 0.868 134.6 25.8 -84.0 -41.4 31.1 8.7 58.0 372 73 D V S >< S- 0 0 3 -4,-2.7 3,-1.9 -5,-0.2 2,-0.3 -0.851 83.0-153.1-125.3 89.8 31.7 8.5 61.8 373 74 D K T 3 S+ 0 0 146 -2,-0.5 -3,-0.1 -3,-0.3 -4,-0.1 -0.508 83.5 19.7 -64.9 123.6 35.5 8.1 62.3 374 75 D G T 3 S+ 0 0 49 -2,-0.3 -1,-0.3 1,-0.2 -27,-0.1 0.513 86.0 158.0 94.2 6.1 36.1 6.3 65.6 375 76 D T < - 0 0 4 -3,-1.9 -1,-0.2 1,-0.1 -6,-0.1 -0.268 43.5-139.7 -61.3 148.0 32.6 4.7 65.7 376 77 D K S S+ 0 0 113 2,-0.1 2,-0.8 -7,-0.0 -1,-0.1 0.422 70.4 114.3 -90.0 2.7 32.3 1.6 67.9 377 78 D M - 0 0 43 1,-0.1 2,-1.2 2,-0.1 -2,-0.1 -0.663 56.0-159.0 -74.4 109.6 30.0 0.0 65.3 378 79 D A + 0 0 105 -2,-0.8 2,-0.4 -10,-0.1 -1,-0.1 -0.505 43.5 126.5 -93.1 64.3 32.1 -2.9 64.0 379 80 D F - 0 0 54 -2,-1.2 -10,-0.3 1,-0.1 3,-0.1 -0.985 53.9-145.6-123.6 129.9 30.4 -3.5 60.7 380 81 D A - 0 0 94 -2,-0.4 2,-0.2 1,-0.2 -11,-0.1 0.848 50.7-112.9 -61.3 -41.5 32.4 -3.6 57.4 381 82 D G - 0 0 13 -14,-0.1 -15,-0.3 -13,-0.1 -1,-0.2 -0.490 15.4 -87.9 125.8 163.8 29.6 -2.1 55.3 382 83 D L - 0 0 0 -17,-2.9 6,-0.1 -20,-0.2 -15,-0.1 -0.929 32.5-171.4-109.7 103.0 27.1 -2.8 52.5 383 84 D P + 0 0 94 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.750 62.1 83.9 -67.9 -24.7 28.9 -2.1 49.2 384 85 D K > - 0 0 112 1,-0.1 4,-1.8 2,-0.0 3,-0.4 -0.722 65.1-154.1 -88.3 122.7 25.7 -2.5 47.0 385 86 D I H > S+ 0 0 32 -2,-0.6 4,-2.8 1,-0.2 5,-0.2 0.859 96.3 58.3 -59.6 -37.6 23.5 0.5 46.7 386 87 D E H > S+ 0 0 91 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.890 105.6 49.5 -59.5 -42.4 20.4 -1.7 46.1 387 88 D D H > S+ 0 0 45 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.910 113.2 46.1 -63.5 -42.6 21.0 -3.5 49.4 388 89 D R H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.899 114.4 47.4 -67.3 -40.6 21.2 -0.2 51.3 389 90 D A H X S+ 0 0 42 -4,-2.8 4,-1.9 2,-0.2 -2,-0.2 0.893 114.6 46.3 -67.5 -42.2 18.2 1.2 49.6 390 91 D N H X S+ 0 0 28 -4,-2.5 4,-2.2 -5,-0.2 -84,-0.3 0.928 112.8 50.1 -66.5 -43.5 16.2 -1.9 50.2 391 92 D L H X S+ 0 0 2 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.896 110.5 50.1 -60.8 -42.6 17.3 -2.1 53.8 392 93 D I H X S+ 0 0 11 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.888 108.2 52.5 -64.8 -37.8 16.3 1.6 54.3 393 94 D A H X S+ 0 0 17 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.913 110.5 49.2 -62.8 -40.5 12.9 0.9 52.8 394 95 D Y H X S+ 0 0 33 -4,-2.2 4,-0.8 2,-0.2 3,-0.5 0.956 110.8 49.1 -62.7 -48.5 12.6 -1.9 55.3 395 96 D L H >< S+ 0 0 7 -4,-2.8 3,-1.2 1,-0.2 -64,-0.5 0.904 107.2 56.0 -59.0 -39.9 13.6 0.4 58.2 396 97 D E H >< S+ 0 0 92 -4,-2.7 3,-1.4 1,-0.3 -1,-0.2 0.860 102.4 55.5 -61.3 -33.9 11.1 3.0 57.0 397 98 D G H 3< S+ 0 0 60 -4,-1.6 -1,-0.3 -3,-0.5 -2,-0.2 0.701 106.3 52.8 -70.3 -18.9 8.3 0.4 57.3 398 99 D Q T << 0 0 81 -3,-1.2 -67,-0.3 -4,-0.8 -1,-0.3 0.105 360.0 360.0-101.4 17.6 9.4 -0.1 60.9 399 100 D Q < 0 0 146 -3,-1.4 -1,-0.2 -69,-0.2 -2,-0.1 0.787 360.0 360.0 -60.5 360.0 9.2 3.6 61.8