==== 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 1QL4 . 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) . 21281.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 240 60.6 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 . 2 0.5 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 . 24 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 15.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 117 29.5 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 2 2 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 0 111 0, 0.0 89,-0.1 0, 0.0 85,-0.0 0.000 360.0 360.0 360.0 -5.2 13.1 -1.1 12.3 2 3 A D > + 0 0 78 84,-0.2 4,-2.5 1,-0.2 3,-0.3 -0.780 360.0 179.8-107.9 99.9 16.8 -1.6 13.3 3 4 A P H > S+ 0 0 64 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.773 82.9 59.1 -64.4 -32.5 17.3 -2.3 17.1 4 5 A A H > S+ 0 0 59 2,-0.2 4,-0.9 1,-0.2 -2,-0.1 0.911 110.9 41.0 -64.6 -42.6 21.1 -2.6 16.7 5 6 A A H >> S+ 0 0 26 -3,-0.3 4,-1.6 1,-0.2 3,-0.6 0.905 113.0 55.9 -70.7 -38.1 21.2 1.0 15.4 6 7 A G H 3X S+ 0 0 0 -4,-2.5 4,-1.9 84,-0.3 -2,-0.2 0.829 98.8 61.2 -61.6 -33.1 18.7 2.0 18.0 7 8 A E H 3< S+ 0 0 116 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.877 104.3 49.2 -61.3 -37.0 21.0 0.6 20.7 8 9 A K H X< S+ 0 0 178 -4,-0.9 3,-1.6 -3,-0.6 -1,-0.2 0.880 106.8 55.2 -69.4 -38.4 23.6 3.2 19.6 9 10 A V H >< S+ 0 0 15 -4,-1.6 3,-2.5 1,-0.3 -2,-0.2 0.881 94.5 68.6 -64.3 -32.0 21.0 6.0 19.7 10 11 A F G >X S+ 0 0 14 -4,-1.9 3,-2.2 1,-0.3 4,-1.8 0.633 76.6 83.2 -62.6 -13.3 20.2 5.1 23.3 11 12 A G G <4 S+ 0 0 11 -3,-1.6 130,-0.4 1,-0.3 4,-0.3 0.776 86.0 58.5 -59.8 -21.8 23.7 6.4 24.2 12 13 A K G <4 S+ 0 0 96 -3,-2.5 -1,-0.3 -4,-0.2 -2,-0.2 0.427 111.3 40.3 -86.0 0.0 21.9 9.8 24.2 13 14 A C T X> S+ 0 0 19 -3,-2.2 4,-1.9 -4,-0.1 3,-1.9 0.627 90.5 83.7-118.6 -26.3 19.5 8.6 26.9 14 15 A K T 3< S+ 0 0 110 -4,-1.8 -2,-0.1 1,-0.3 -3,-0.1 0.668 76.3 72.5 -59.4 -20.0 21.8 6.6 29.2 15 16 A A T 34 S+ 0 0 22 -4,-0.3 -1,-0.3 1,-0.2 10,-0.2 0.806 121.2 12.1 -66.4 -22.9 23.0 9.7 31.1 16 17 A C T <4 S+ 0 0 37 -3,-1.9 10,-2.5 1,-0.2 2,-0.4 0.517 123.5 58.6-129.1 -12.5 19.5 9.9 32.8 17 18 A H < - 0 0 25 -4,-1.9 2,-0.3 8,-0.1 -1,-0.2 -0.968 54.8-163.8-128.8 147.0 17.7 6.6 32.0 18 19 A K - 0 0 58 4,-0.5 11,-2.5 -2,-0.4 12,-0.6 -0.796 18.1-149.7-120.3 163.6 18.4 2.9 32.6 19 20 A L S S+ 0 0 36 -2,-0.3 9,-0.0 9,-0.2 -1,-0.0 0.117 84.1 81.1-117.5 18.0 16.9 -0.2 31.1 20 21 A D S S- 0 0 98 2,-0.2 -1,-0.1 10,-0.0 3,-0.1 0.177 113.0 -96.3-109.3 13.6 17.3 -2.3 34.3 21 22 A G S S+ 0 0 31 1,-0.3 7,-0.3 -3,-0.2 2,-0.2 0.194 85.3 127.0 92.3 -15.3 14.2 -1.1 36.2 22 23 A N - 0 0 67 5,-0.1 -4,-0.5 177,-0.0 2,-0.3 -0.514 49.3-143.3 -82.0 143.0 16.1 1.5 38.2 23 24 A D + 0 0 57 -2,-0.2 176,-0.2 4,-0.1 2,-0.1 -0.752 34.0 141.0-102.9 146.0 15.0 5.1 38.4 24 25 A G S S- 0 0 30 2,-2.6 -7,-0.1 -8,-0.3 -8,-0.1 -0.282 76.2 -15.0-144.8-121.1 17.4 8.1 38.5 25 26 A V S S+ 0 0 53 -10,-0.2 -8,-0.1 -2,-0.1 -9,-0.1 0.948 141.8 19.3 -59.4 -44.3 17.4 11.5 36.8 26 27 A G S S- 0 0 8 -10,-2.5 -2,-2.6 1,-0.1 -8,-0.2 -0.751 101.5 -89.8-119.0 164.2 14.7 10.0 34.6 27 28 A P - 0 0 15 0, 0.0 -4,-0.1 0, 0.0 -9,-0.1 -0.330 54.6 -85.1 -71.4 156.6 12.4 6.9 35.1 28 29 A H - 0 0 34 -7,-0.3 -9,-0.2 -11,-0.2 -5,-0.1 -0.363 36.3-155.9 -58.1 141.8 13.6 3.5 33.9 29 30 A L > + 0 0 24 -11,-2.5 3,-2.2 -7,-0.1 2,-0.3 0.469 55.0 115.1-101.9 -7.7 12.6 3.1 30.2 30 31 A N T 3 S+ 0 0 42 -12,-0.6 69,-0.2 1,-0.3 66,-0.1 -0.536 91.3 15.2 -64.2 124.6 12.5 -0.7 30.0 31 32 A G T 3 S+ 0 0 16 64,-0.5 -1,-0.3 -2,-0.3 68,-0.1 0.555 89.5 128.9 86.0 11.9 8.8 -1.4 29.2 32 33 A V X + 0 0 5 -3,-2.2 3,-1.9 2,-0.1 24,-0.4 0.793 38.4 98.0 -70.6 -31.0 8.1 2.2 28.2 33 34 A V T 3 S+ 0 0 16 -4,-0.3 24,-0.2 1,-0.3 3,-0.1 -0.443 104.9 0.3 -64.4 121.4 6.4 1.5 24.9 34 35 A G T 3 S+ 0 0 40 22,-2.8 -1,-0.3 1,-0.3 23,-0.2 0.413 102.2 140.1 80.6 -2.7 2.6 1.6 25.4 35 36 A R < - 0 0 43 -3,-1.9 21,-2.5 21,-0.4 -1,-0.3 -0.456 65.7 -90.9 -75.5 143.6 3.2 2.4 29.1 36 37 A T B > -A 55 0A 81 19,-0.2 3,-1.9 -2,-0.2 19,-0.3 -0.275 47.3-107.9 -51.2 129.9 1.0 4.9 30.8 37 38 A V T 3 S+ 0 0 8 17,-2.9 16,-0.2 1,-0.3 -1,-0.1 -0.507 107.5 7.1 -64.8 127.8 2.5 8.4 30.5 38 39 A A T 3 S+ 0 0 24 -2,-0.2 -1,-0.3 -3,-0.1 7,-0.1 0.769 96.3 137.6 66.6 31.6 3.8 9.3 34.0 39 40 A G < + 0 0 34 -3,-1.9 2,-0.7 2,-0.1 -2,-0.1 0.445 25.6 104.7 -90.4 -3.5 2.9 5.8 35.0 40 41 A V > - 0 0 13 -4,-0.1 3,-0.9 -5,-0.1 5,-0.2 -0.713 69.8-132.9 -83.6 115.6 6.0 4.8 37.0 41 42 A D T 3 S+ 0 0 159 -2,-0.7 3,-0.1 1,-0.2 -2,-0.1 -0.413 86.1 19.7 -66.5 139.9 5.0 4.8 40.7 42 43 A G T 3 S+ 0 0 81 1,-0.3 2,-0.2 -2,-0.1 -1,-0.2 -0.024 90.7 121.0 93.5 -32.3 7.4 6.6 43.0 43 44 A F < - 0 0 33 -3,-0.9 2,-1.6 1,-0.1 -1,-0.3 -0.500 66.9-127.7 -70.8 134.3 9.1 8.7 40.3 44 45 A N - 0 0 116 -2,-0.2 -1,-0.1 -3,-0.1 2,-0.1 -0.582 36.2-174.7 -83.7 81.5 8.7 12.4 40.8 45 46 A Y - 0 0 23 -2,-1.6 -19,-0.0 -5,-0.2 30,-0.0 -0.378 29.3-102.2 -73.9 155.1 7.3 13.5 37.5 46 47 A S > - 0 0 19 1,-0.1 4,-2.0 -2,-0.1 5,-0.2 -0.269 35.2-108.3 -68.3 162.4 6.8 17.2 36.6 47 48 A D H > S+ 0 0 119 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.919 118.5 52.8 -61.6 -44.9 3.2 18.5 36.8 48 49 A P H > S+ 0 0 48 0, 0.0 4,-1.2 0, 0.0 -1,-0.2 0.906 108.8 50.4 -59.4 -38.3 2.8 18.7 33.0 49 50 A M H >> S+ 0 0 14 1,-0.2 4,-0.6 2,-0.2 3,-0.5 0.935 111.6 47.8 -64.7 -42.1 3.9 15.1 32.6 50 51 A K H 3< S+ 0 0 122 -4,-2.0 -1,-0.2 1,-0.2 -3,-0.1 0.744 113.9 48.0 -68.5 -25.5 1.4 14.0 35.2 51 52 A A H 3< S+ 0 0 86 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.631 93.0 82.7 -89.4 -13.9 -1.4 16.0 33.6 52 53 A H H << S- 0 0 85 -4,-1.2 -2,-0.2 -3,-0.5 -1,-0.1 0.915 70.4-173.3 -59.5 -55.7 -0.6 14.7 30.1 53 54 A G < + 0 0 37 -4,-0.6 -1,-0.1 -16,-0.2 -2,-0.1 -0.158 34.2 76.0 83.8 176.6 -2.5 11.4 30.1 54 55 A G S S- 0 0 56 -18,-0.1 -17,-2.9 -17,-0.1 2,-0.3 -0.106 78.8 -70.4 75.5-175.3 -2.5 8.6 27.5 55 56 A D B -A 36 0A 80 -19,-0.3 2,-2.1 -17,-0.0 -19,-0.2 -0.774 40.9-101.2-115.8 163.8 0.2 6.0 26.7 56 57 A W + 0 0 18 -21,-2.5 -22,-2.8 -24,-0.4 -21,-0.4 -0.496 53.8 177.3 -84.4 68.7 3.6 6.2 25.2 57 58 A T > - 0 0 64 -2,-2.1 4,-3.1 -24,-0.2 5,-0.2 -0.265 46.0-102.4 -66.1 159.7 2.5 4.9 21.8 58 59 A P H > S+ 0 0 63 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.918 124.3 47.2 -52.5 -42.2 5.2 4.7 19.1 59 60 A E H > S+ 0 0 96 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.925 112.7 47.2 -66.4 -46.9 3.8 7.9 17.5 60 61 A A H > S+ 0 0 24 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.922 114.2 49.5 -61.0 -42.3 3.7 9.8 20.8 61 62 A L H X S+ 0 0 9 -4,-3.1 4,-2.7 2,-0.2 -2,-0.2 0.923 109.8 49.3 -62.0 -47.7 7.2 8.6 21.6 62 63 A Q H X S+ 0 0 32 -4,-2.6 4,-0.9 -5,-0.2 -1,-0.2 0.907 113.9 45.9 -62.5 -39.2 8.7 9.6 18.2 63 64 A E H >X S+ 0 0 95 -4,-2.3 4,-1.7 2,-0.2 3,-0.7 0.937 112.8 50.1 -68.0 -45.2 7.1 13.1 18.4 64 65 A F H 3< S+ 0 0 14 -4,-2.6 -2,-0.2 1,-0.2 7,-0.2 0.920 109.0 51.9 -58.5 -43.7 8.3 13.5 22.0 65 66 A L H 3< S+ 0 0 17 -4,-2.7 17,-2.3 1,-0.2 -1,-0.2 0.693 106.4 54.6 -69.2 -19.8 11.9 12.5 21.2 66 67 A T H << S- 0 0 48 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.2 0.894 136.6 -4.5 -77.0 -40.9 12.0 15.0 18.3 67 68 A N >X - 0 0 87 -4,-1.7 3,-1.6 14,-0.1 4,-1.5 -0.644 64.6-170.8-157.2 87.2 11.0 17.9 20.6 68 69 A P H 3> S+ 0 0 3 0, 0.0 4,-2.8 0, 0.0 3,-0.4 0.879 88.3 49.4 -47.6 -47.3 10.2 17.0 24.3 69 70 A K H 34 S+ 0 0 118 10,-0.2 5,-0.1 1,-0.2 -5,-0.1 0.585 105.5 56.2 -75.3 -12.7 8.9 20.5 25.2 70 71 A A H <4 S+ 0 0 74 -3,-1.6 3,-0.3 -6,-0.2 -1,-0.2 0.812 116.3 37.0 -84.4 -30.9 6.7 20.7 22.1 71 72 A V H < S+ 0 0 35 -4,-1.5 2,-0.4 -3,-0.4 -2,-0.2 0.863 135.7 20.4 -85.2 -43.3 4.9 17.5 23.2 72 73 A V S >< S- 0 0 4 -4,-2.8 3,-2.0 -5,-0.2 -1,-0.3 -0.803 84.0-153.6-127.7 84.3 5.0 18.0 26.9 73 74 A K T 3 S+ 0 0 180 -2,-0.4 -3,-0.1 -3,-0.3 -4,-0.1 -0.432 81.9 22.2 -60.7 128.5 5.5 21.7 27.5 74 75 A G T 3 S+ 0 0 46 1,-0.3 -1,-0.3 -2,-0.2 -25,-0.2 0.472 85.3 155.0 93.2 1.8 7.1 22.3 30.9 75 76 A T < - 0 0 7 -3,-2.0 -1,-0.3 1,-0.1 -6,-0.1 -0.276 46.4-136.4 -59.7 151.0 8.6 18.8 31.1 76 77 A K S S+ 0 0 117 2,-0.1 2,-0.8 -7,-0.0 -1,-0.1 0.372 72.1 112.5 -92.0 7.4 11.7 18.5 33.3 77 78 A M - 0 0 41 2,-0.1 2,-0.9 1,-0.0 -8,-0.1 -0.721 56.2-158.1 -81.9 111.0 13.4 16.3 30.7 78 79 A A + 0 0 69 -2,-0.8 2,-0.3 -10,-0.1 -2,-0.1 -0.815 35.2 140.1 -93.8 98.7 16.3 18.4 29.3 79 80 A F - 0 0 56 -2,-0.9 -10,-0.2 1,-0.1 3,-0.1 -0.958 51.5-141.6-148.5 127.7 17.1 16.9 25.9 80 81 A A - 0 0 104 -2,-0.3 2,-0.1 1,-0.2 -1,-0.1 0.810 53.5-120.4 -52.8 -40.3 18.0 18.5 22.6 81 82 A G - 0 0 8 -14,-0.1 -15,-0.3 -13,-0.0 -1,-0.2 -0.332 11.7 -93.8 112.2 159.6 15.9 16.1 20.5 82 83 A L - 0 0 0 -17,-2.3 6,-0.1 -20,-0.2 -15,-0.1 -0.926 33.3-174.5-112.3 99.0 16.5 13.5 17.8 83 84 A P + 0 0 105 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 0.685 60.0 86.0 -70.7 -16.0 15.8 15.3 14.4 84 85 A K >> - 0 0 114 1,-0.2 4,-1.9 2,-0.0 3,-0.6 -0.765 65.8-152.9 -93.2 119.2 16.2 12.1 12.3 85 86 A I H 3> S+ 0 0 92 -2,-0.7 4,-2.8 1,-0.2 5,-0.2 0.853 96.8 56.5 -55.4 -35.8 13.1 10.0 11.9 86 87 A E H 3> S+ 0 0 105 1,-0.2 4,-3.1 2,-0.2 -1,-0.2 0.906 105.6 49.9 -64.2 -42.6 15.3 6.9 11.4 87 88 A D H <> S+ 0 0 35 -3,-0.6 4,-2.4 2,-0.2 -1,-0.2 0.892 113.2 46.9 -61.7 -42.6 17.1 7.4 14.7 88 89 A R H X S+ 0 0 23 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.927 114.7 46.1 -65.4 -44.1 13.8 7.7 16.5 89 90 A A H X S+ 0 0 41 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.913 114.6 47.2 -64.3 -46.0 12.4 4.6 14.7 90 91 A N H X S+ 0 0 27 -4,-3.1 4,-2.4 2,-0.2 -84,-0.3 0.923 112.2 50.3 -62.3 -44.0 15.5 2.6 15.4 91 92 A L H X S+ 0 0 2 -4,-2.4 4,-2.7 -5,-0.2 -2,-0.2 0.898 110.4 49.5 -61.4 -42.9 15.5 3.7 19.1 92 93 A I H X S+ 0 0 12 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.914 109.5 52.1 -64.2 -39.4 11.9 2.8 19.5 93 94 A A H X S+ 0 0 16 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.918 110.5 48.8 -60.7 -43.9 12.6 -0.7 17.9 94 95 A Y H X S+ 0 0 34 -4,-2.4 4,-0.8 1,-0.2 3,-0.5 0.935 111.9 47.7 -61.5 -47.2 15.4 -1.1 20.4 95 96 A L H >< S+ 0 0 8 -4,-2.7 3,-0.9 1,-0.2 -64,-0.5 0.872 105.9 58.8 -63.2 -37.0 13.2 -0.1 23.3 96 97 A E H >< S+ 0 0 98 -4,-2.7 3,-1.2 1,-0.3 -1,-0.2 0.857 101.7 55.3 -61.3 -31.4 10.5 -2.5 22.0 97 98 A G H 3< S+ 0 0 57 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.738 105.8 52.4 -71.7 -21.5 13.0 -5.3 22.4 98 99 A Q T << 0 0 85 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.158 360.0 360.0 -99.2 17.6 13.5 -4.4 26.0 99 100 A Q < 0 0 142 -3,-1.2 -1,-0.2 -69,-0.2 -2,-0.1 0.825 360.0 360.0 -61.8 360.0 9.7 -4.5 26.8 100 !* 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 0 156 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -28.4 19.7 22.2 56.7 102 3 B D + 0 0 154 2,-0.0 2,-0.2 0, 0.0 0, 0.0 -0.287 360.0 179.3-166.8 66.1 21.4 18.8 57.3 103 4 B P - 0 0 51 0, 0.0 5,-0.0 0, 0.0 2,-0.0 -0.564 30.6-117.5 -76.3 137.3 23.5 17.6 54.4 104 5 B A > - 0 0 64 -2,-0.2 4,-1.9 1,-0.1 3,-0.4 -0.262 28.3 -99.6 -72.7 163.0 25.3 14.2 54.9 105 6 B A H > S+ 0 0 53 1,-0.2 4,-2.1 2,-0.2 3,-0.3 0.896 120.9 46.9 -45.6 -56.4 29.1 13.8 54.9 106 7 B G H > S+ 0 0 6 84,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.817 108.9 54.6 -59.3 -37.8 29.4 12.5 51.4 107 8 B E H 4 S+ 0 0 97 -3,-0.4 4,-0.3 2,-0.2 -1,-0.2 0.877 108.0 51.1 -64.8 -35.3 27.2 15.2 50.0 108 9 B K H >< S+ 0 0 138 -4,-1.9 3,-1.7 -3,-0.3 4,-0.2 0.909 105.7 53.9 -69.2 -40.2 29.5 17.8 51.6 109 10 B V H >< S+ 0 0 10 -4,-2.1 3,-2.3 1,-0.3 -1,-0.2 0.862 96.3 68.1 -61.8 -33.8 32.6 16.2 50.1 110 11 B F G >X S+ 0 0 16 -4,-1.5 3,-2.5 1,-0.3 4,-1.9 0.689 78.4 81.5 -60.4 -16.3 30.9 16.6 46.7 111 12 B G G <4 S+ 0 0 42 -3,-1.7 4,-0.3 -4,-0.3 -1,-0.3 0.764 85.6 59.4 -59.3 -23.4 31.3 20.4 47.1 112 13 B K G <4 S+ 0 0 122 -3,-2.3 -1,-0.3 -4,-0.2 -2,-0.2 0.533 112.6 37.4 -81.8 -5.3 34.8 19.8 45.9 113 14 B C T X> S+ 0 0 22 -3,-2.5 3,-1.8 -4,-0.1 4,-1.5 0.645 91.1 84.6-115.5 -27.8 33.5 18.4 42.6 114 15 B K T 3< S+ 0 0 149 -4,-1.9 -2,-0.1 1,-0.3 -3,-0.1 0.689 75.8 72.3 -56.4 -23.4 30.4 20.5 41.7 115 16 B A T 34 S+ 0 0 94 -4,-0.3 -1,-0.3 1,-0.2 10,-0.2 0.853 120.8 14.5 -62.0 -27.5 32.4 23.2 40.1 116 17 B C T <4 S+ 0 0 55 -3,-1.8 10,-2.2 1,-0.2 2,-0.4 0.486 123.2 59.3-125.2 -7.1 33.0 20.8 37.1 117 18 B H < - 0 0 27 -4,-1.5 2,-0.2 8,-0.1 -1,-0.2 -0.992 56.6-162.0-134.8 139.3 30.5 18.0 37.6 118 19 B K - 0 0 111 4,-0.6 11,-3.0 -2,-0.4 12,-0.6 -0.658 17.3-149.2-111.7 162.7 26.8 17.7 37.8 119 20 B L S S+ 0 0 33 -2,-0.2 12,-0.1 9,-0.2 9,-0.0 0.078 83.7 80.8-116.9 19.1 24.4 15.0 39.1 120 21 B D S S- 0 0 66 2,-0.2 -1,-0.1 10,-0.1 3,-0.1 0.052 113.2 -96.2-113.7 21.0 21.6 15.7 36.7 121 22 B G S S+ 0 0 6 1,-0.3 2,-0.3 -3,-0.2 7,-0.2 0.329 87.2 125.5 83.4 -9.2 22.9 13.9 33.6 122 23 B N - 0 0 67 5,-0.1 -4,-0.6 -107,-0.1 2,-0.3 -0.647 49.7-143.6 -88.4 141.7 24.4 17.1 32.1 123 24 B D + 0 0 44 -2,-0.3 2,-0.1 4,-0.2 -6,-0.1 -0.729 30.5 147.0-102.4 150.1 28.1 17.4 31.1 124 25 B G S S- 0 0 34 2,-2.3 -8,-0.1 -8,-0.4 -7,-0.1 -0.259 76.7 -20.6-141.8-126.2 30.3 20.4 31.4 125 26 B V S S+ 0 0 114 -10,-0.2 -8,-0.1 -2,-0.1 -9,-0.1 0.942 142.9 24.4 -59.3 -41.2 34.0 20.8 32.1 126 27 B G S S- 0 0 7 -10,-2.2 -2,-2.3 1,-0.1 -8,-0.3 -0.808 101.7 -95.6-117.5 158.4 33.7 17.2 33.5 127 28 B P - 0 0 15 0, 0.0 -4,-0.2 0, 0.0 -5,-0.1 -0.314 53.2 -80.6 -73.1 160.5 31.1 14.6 32.7 128 29 B H - 0 0 8 -7,-0.2 -9,-0.2 -11,-0.2 -5,-0.1 -0.273 37.0-155.7 -54.6 139.7 28.0 14.1 34.8 129 30 B L > + 0 0 24 -11,-3.0 3,-1.9 -7,-0.1 4,-0.3 0.471 58.7 109.1-100.7 -7.3 28.8 12.0 37.9 130 31 B N T 3 S+ 0 0 3 -12,-0.6 69,-0.3 1,-0.3 66,-0.1 -0.556 93.2 16.3 -65.6 135.6 25.3 10.6 38.6 131 32 B G T 3 S+ 0 0 25 67,-3.1 -1,-0.3 64,-0.5 68,-0.1 0.566 89.4 126.1 78.0 7.7 25.6 6.9 37.7 132 33 B V X + 0 0 4 -3,-1.9 3,-2.4 66,-0.3 24,-0.4 0.883 44.1 91.5 -68.8 -36.3 29.5 7.0 37.7 133 34 B V T 3 S+ 0 0 37 -4,-0.3 24,-0.2 1,-0.3 3,-0.1 -0.435 105.7 6.4 -65.6 121.1 29.9 4.1 40.2 134 35 B G T 3 S+ 0 0 46 22,-2.9 -1,-0.3 1,-0.3 23,-0.2 0.359 101.7 136.9 88.2 -3.4 30.2 0.9 38.1 135 36 B R < - 0 0 44 -3,-2.4 21,-2.9 21,-0.4 -1,-0.3 -0.453 66.2 -98.0 -78.4 147.3 30.3 3.0 34.9 136 37 B T B > -B 155 0B 87 19,-0.2 3,-1.5 -2,-0.1 19,-0.3 -0.434 47.6-107.2 -61.3 130.5 32.7 2.2 32.0 137 38 B V T 3 S+ 0 0 10 17,-2.7 16,-0.1 1,-0.3 -1,-0.1 -0.440 102.7 5.6 -63.5 131.2 35.7 4.6 32.4 138 39 B A T 3 S+ 0 0 25 -2,-0.1 -1,-0.3 1,-0.1 7,-0.1 0.798 95.6 127.8 62.5 37.8 35.5 7.2 29.6 139 40 B G < + 0 0 25 -3,-1.5 2,-0.4 2,-0.1 -2,-0.1 0.409 23.7 120.2-105.2 2.0 32.1 5.9 28.5 140 41 B V > - 0 0 13 -4,-0.1 3,-1.0 1,-0.1 5,-0.1 -0.555 69.4-112.2 -74.5 127.2 29.9 9.1 28.4 141 42 B D T 3 S+ 0 0 81 -130,-0.4 3,-0.1 -2,-0.4 -1,-0.1 -0.283 93.2 0.8 -56.2 130.5 28.4 9.8 25.0 142 43 B G T 3 S+ 0 0 76 1,-0.2 2,-0.3 -2,-0.0 -1,-0.2 0.165 92.7 131.5 78.5 -21.4 29.8 12.9 23.4 143 44 B F < - 0 0 37 -3,-1.0 2,-1.2 1,-0.1 -1,-0.2 -0.499 57.4-132.4 -70.9 130.8 32.2 13.9 26.2 144 45 B N - 0 0 49 -2,-0.3 2,-0.1 -3,-0.1 -1,-0.1 -0.690 30.8-171.5 -85.9 93.8 35.7 14.7 24.9 145 46 B Y - 0 0 22 -2,-1.2 2,-0.1 -7,-0.1 -19,-0.0 -0.415 27.3-104.6 -82.0 160.8 38.0 12.7 27.2 146 47 B S > - 0 0 11 -2,-0.1 4,-2.1 1,-0.1 5,-0.1 -0.419 33.2-112.7 -75.7 159.1 41.7 13.0 27.3 147 48 B D H > S+ 0 0 53 1,-0.2 4,-1.3 2,-0.2 5,-0.2 0.924 117.6 54.1 -62.6 -40.9 43.6 10.2 25.6 148 49 B P H >> S+ 0 0 47 0, 0.0 4,-1.0 0, 0.0 3,-0.5 0.921 109.0 48.2 -59.5 -40.9 45.1 9.0 29.0 149 50 B M H >> S+ 0 0 17 1,-0.2 3,-0.7 2,-0.2 4,-0.6 0.916 108.6 54.5 -65.0 -38.2 41.5 8.8 30.4 150 51 B K H 3< S+ 0 0 95 -4,-2.1 -1,-0.2 1,-0.2 -3,-0.1 0.738 111.0 47.0 -64.2 -24.3 40.4 6.9 27.3 151 52 B A H << S+ 0 0 75 -4,-1.3 -1,-0.2 -3,-0.5 -2,-0.2 0.589 86.9 87.0 -92.9 -16.2 43.3 4.4 28.0 152 53 B H H << S- 0 0 60 -4,-1.0 -2,-0.1 -3,-0.7 -1,-0.1 0.895 74.7-175.0 -51.1 -46.7 42.6 3.9 31.8 153 54 B G < + 0 0 36 -4,-0.6 -2,-0.1 1,-0.2 -15,-0.1 0.097 31.4 67.2 73.2 173.0 40.1 1.1 31.0 154 55 B G S S- 0 0 54 -17,-0.1 -17,-2.7 2,-0.1 2,-0.3 -0.259 85.1 -62.0 75.4-166.0 37.8 -0.8 33.3 155 56 B D B -B 136 0B 78 -19,-0.3 2,-2.1 -17,-0.0 -19,-0.2 -0.789 46.5-101.3-116.4 160.3 34.8 0.5 35.3 156 57 B W + 0 0 17 -21,-2.9 -22,-2.9 -24,-0.4 -21,-0.4 -0.535 54.8 171.5 -81.8 70.6 34.6 3.1 38.0 157 58 B T > - 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0 0 4 -3,-1.6 -1,-0.2 1,-0.1 -6,-0.1 -0.340 43.4-140.1 -67.9 147.3 21.2 31.9 4.4 376 77 D K S S+ 0 0 114 2,-0.1 2,-0.9 -2,-0.0 -1,-0.1 0.416 71.4 113.2 -87.4 3.1 21.5 28.8 2.3 377 78 D M - 0 0 42 1,-0.1 2,-1.4 2,-0.1 -2,-0.1 -0.673 57.4-158.1 -76.3 106.8 23.8 27.2 4.9 378 79 D A + 0 0 108 -2,-0.9 2,-0.4 -10,-0.1 -1,-0.1 -0.580 40.2 132.4 -90.9 75.5 21.6 24.3 6.2 379 80 D F - 0 0 54 -2,-1.4 -10,-0.3 1,-0.1 3,-0.1 -0.991 51.1-146.7-129.4 132.2 23.2 23.7 9.6 380 81 D A - 0 0 103 -2,-0.4 2,-0.1 1,-0.2 -1,-0.1 0.814 52.8-114.6 -64.3 -38.4 21.3 23.3 12.9 381 82 D G - 0 0 12 -14,-0.1 -15,-0.3 -13,-0.0 -1,-0.2 -0.410 12.0 -90.0 121.9 163.2 24.0 25.0 15.0 382 83 D L - 0 0 0 -17,-2.5 6,-0.1 -20,-0.2 -15,-0.0 -0.927 33.2-173.9-110.9 99.7 26.5 24.4 17.8 383 84 D P + 0 0 109 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.743 60.8 84.2 -69.7 -21.9 24.7 25.1 21.1 384 85 D K > - 0 0 85 1,-0.1 4,-1.8 2,-0.0 3,-0.2 -0.715 65.2-153.9 -88.9 125.1 27.9 24.7 23.3 385 86 D I H > S+ 0 0 88 -2,-0.5 4,-2.8 1,-0.2 5,-0.2 0.882 96.7 58.7 -60.5 -37.0 30.2 27.7 23.6 386 87 D E H > S+ 0 0 83 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.890 105.5 49.0 -58.8 -45.1 33.2 25.4 24.2 387 88 D D H > S+ 0 0 42 -3,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.911 113.2 47.2 -61.6 -42.7 32.6 23.7 20.8 388 89 D R H X S+ 0 0 22 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.899 114.3 45.3 -66.7 -43.8 32.4 27.0 19.1 389 90 D A H X S+ 0 0 42 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.890 115.6 47.1 -67.4 -41.5 35.5 28.5 20.7 390 91 D N H X S+ 0 0 28 -4,-2.4 4,-2.2 -5,-0.2 -84,-0.3 0.897 112.9 49.3 -66.4 -41.7 37.5 25.3 20.2 391 92 D L H X S+ 0 0 3 -4,-2.4 4,-2.6 -5,-0.2 -2,-0.2 0.908 111.1 50.0 -63.0 -43.0 36.3 25.2 16.5 392 93 D I H X S+ 0 0 12 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.910 109.3 51.3 -63.3 -38.5 37.3 28.8 16.1 393 94 D A H X S+ 0 0 18 -4,-2.3 4,-1.5 2,-0.2 -1,-0.2 0.905 109.9 50.0 -64.3 -42.0 40.8 28.1 17.6 394 95 D Y H X S+ 0 0 21 -4,-2.2 4,-0.8 1,-0.2 3,-0.4 0.940 110.2 50.1 -61.3 -45.4 41.2 25.2 15.1 395 96 D L H >< S+ 0 0 6 -4,-2.6 3,-1.2 1,-0.2 -64,-0.4 0.917 106.1 56.0 -60.9 -39.3 40.2 27.5 12.3 396 97 D E H >< S+ 0 0 93 -4,-2.5 3,-1.4 1,-0.3 -1,-0.2 0.845 101.2 57.2 -62.8 -32.2 42.7 30.1 13.4 397 98 D G H 3< S+ 0 0 21 -4,-1.5 -1,-0.3 -3,-0.4 -116,-0.3 0.744 107.0 50.4 -68.2 -21.3 45.5 27.5 13.2 398 99 D Q T << 0 0 9 -3,-1.2 -67,-0.3 -4,-0.8 -1,-0.3 0.074 360.0 360.0-102.0 19.6 44.5 27.0 9.5 399 100 D Q < 0 0 77 -3,-1.4 -1,-0.2 -69,-0.2 -2,-0.1 0.719 360.0 360.0 -61.8 360.0 44.6 30.8 8.8