==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER MYELOPEROXIDASE 15-APR-92 1MYP . COMPND 2 MOLECULE: MYELOPEROXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CANIS LUPUS FAMILIARIS; . AUTHOR R.E.FENNA,J.ZENG . 1132 4 13 12 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41477.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 634 56.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 63 5.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 0.6 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 . 3 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 . 68 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 152 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 266 23.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 1.6 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 7 4 4 8 5 0 0 3 1 0 1 0 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 14 7 3 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 . 10 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 1 A a 0 0 96 0, 0.0 16,-0.0 0, 0.0 13,-0.0 0.000 360.0 360.0 360.0 130.2 36.0 46.3 28.9 2 2 A P - 0 0 97 0, 0.0 3,-0.1 0, 0.0 0, 0.0 -0.018 360.0-121.0 -76.4-171.1 38.0 44.2 31.4 3 3 A E S S+ 0 0 144 1,-0.1 0, 0.0 0, 0.0 0, 0.0 0.625 86.0 4.1 -95.2 -70.7 37.7 43.6 35.0 4 4 A Q - 0 0 151 3,-0.1 -1,-0.1 0, 0.0 3,-0.1 -0.162 68.1-162.8-130.9 61.7 40.8 44.5 37.3 5 5 A D - 0 0 41 1,-0.1 3,-0.1 -3,-0.1 4,-0.1 -0.114 10.5-174.0 -48.1 119.1 43.6 46.2 35.0 6 6 A K S S+ 0 0 112 1,-0.1 2,-0.2 2,-0.1 -1,-0.1 0.899 77.0 24.7 -87.9 -23.9 46.8 46.0 36.9 7 7 A Y S S- 0 0 42 1,-0.1 -1,-0.1 -3,-0.1 264,-0.1 -0.585 92.8 -89.6-137.5 167.5 48.2 48.1 34.1 8 8 A R - 0 0 42 -2,-0.2 -1,-0.1 262,-0.2 -2,-0.1 -0.183 29.8-116.0 -74.6 170.4 47.0 50.5 31.5 9 9 A T - 0 0 47 1,-0.1 -1,-0.1 -4,-0.1 0, 0.0 0.118 23.1-138.0 -83.4-159.3 45.8 50.0 28.1 10 10 A I S S+ 0 0 13 161,-0.1 -1,-0.1 154,-0.0 154,-0.1 0.635 99.8 40.3-131.7 -39.1 47.9 51.5 25.4 11 11 A T S S- 0 0 32 14,-0.1 14,-1.7 13,-0.0 160,-0.1 0.434 112.7-118.7 -86.5 -11.3 45.6 53.1 23.0 12 12 A G > + 0 0 4 12,-0.2 3,-0.9 148,-0.1 12,-0.2 0.610 58.3 156.8 81.0 15.5 43.7 54.2 26.1 13 13 A M T 3 + 0 0 77 1,-0.2 11,-0.1 10,-0.1 9,-0.1 0.594 66.6 26.5 -42.8 -26.8 40.6 52.3 25.1 14 14 A a T 3 + 0 0 11 7,-0.1 -1,-0.2 1,-0.1 7,-0.1 -0.103 68.2 114.5-141.8 43.2 39.1 51.9 28.6 15 15 A N S < S+ 0 0 4 -3,-0.9 2,-1.0 7,-0.4 -2,-0.1 0.817 84.9 58.8 -77.5 -40.5 40.0 54.4 31.3 16 16 A N S S- 0 0 8 6,-0.5 -1,-0.2 4,-0.4 6,-0.2 -0.762 72.7-167.9 -89.5 99.0 36.4 55.4 31.3 17 17 A R S S+ 0 0 114 -2,-1.0 -1,-0.2 1,-0.2 -2,-0.0 0.787 89.2 46.2 -61.4 -18.2 34.7 52.2 32.1 18 18 A R S S+ 0 0 17 1,-0.2 -1,-0.2 292,-0.2 3,-0.1 0.767 125.6 22.7 -89.4 -43.3 31.5 54.0 31.0 19 19 A S S > S- 0 0 5 585,-0.1 3,-2.5 1,-0.1 -3,-0.3 -0.811 78.4-173.7-124.3 72.3 32.4 55.7 27.7 20 20 A P T 3 S+ 0 0 2 0, 0.0 -5,-0.4 0, 0.0 -4,-0.4 0.849 77.2 61.5 -43.1 -41.1 35.3 53.4 26.9 21 21 A T T > S+ 0 0 11 587,-0.2 3,-1.4 -7,-0.1 2,-0.2 0.690 80.2 117.8 -59.7 -26.0 36.3 55.4 23.8 22 22 A L T < S+ 0 0 9 -3,-2.5 -6,-0.5 1,-0.2 -7,-0.4 -0.297 83.0 4.2 -57.6 121.3 37.0 58.4 26.0 23 23 A G T 3 S+ 0 0 4 1,-0.2 138,-1.5 -2,-0.2 139,-0.5 0.165 103.8 142.0 90.5 -13.6 40.5 59.8 26.2 24 24 A A X - 0 0 11 -3,-1.4 3,-0.5 -12,-0.2 2,-0.3 0.167 55.1 -95.4 -56.8 168.7 41.4 57.2 23.6 25 25 A S T 3 S+ 0 0 8 -14,-1.7 133,-0.2 1,-0.2 134,-0.2 -0.699 98.6 12.1 -90.9 137.0 43.7 57.4 20.6 26 26 A N T 3 S+ 0 0 51 131,-1.5 2,-0.3 133,-0.6 -1,-0.2 0.793 93.2 115.6 70.0 25.9 42.5 58.2 17.1 27 27 A R E < S-A 157 0A 52 130,-0.7 130,-1.7 -3,-0.5 -1,-0.3 -0.727 71.7 -88.3-115.4 162.3 39.0 59.4 18.1 28 28 A A E -A 156 0A 26 690,-1.1 128,-0.3 -2,-0.3 -1,-0.1 -0.303 41.1 -89.9 -83.2 167.4 38.2 63.1 17.5 29 29 A F - 0 0 8 126,-2.9 2,-0.3 1,-0.1 288,-0.2 -0.089 33.9-118.8 -65.5 161.9 38.6 66.3 19.4 30 30 A V B -b 317 0B 11 286,-2.2 288,-3.9 124,-0.0 2,-0.5 -0.725 16.5-149.2-105.8 155.2 36.3 67.8 21.8 31 31 A R - 0 0 57 -2,-0.3 4,-0.1 286,-0.2 286,-0.1 -0.858 13.4-173.9-125.1 100.3 34.8 71.2 21.4 32 32 A W S S+ 0 0 43 -2,-0.5 -1,-0.1 1,-0.1 285,-0.0 0.410 84.3 27.5 -70.5 1.5 33.9 73.3 24.4 33 33 A L S S- 0 0 33 1,-0.1 3,-0.1 390,-0.0 -1,-0.1 -0.942 102.9 -86.8-158.7 138.2 32.2 76.0 22.1 34 34 A P - 0 0 34 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.260 51.3 -96.2 -44.9 168.7 30.6 75.5 18.7 35 35 A A - 0 0 5 5,-0.2 2,-0.7 387,-0.1 387,-0.2 -0.864 28.3-147.7-100.2 142.2 32.7 75.6 15.6 36 36 A E + 0 0 11 385,-3.4 9,-0.3 -2,-0.5 2,-0.2 -0.876 30.5 155.9-109.9 99.9 33.0 78.7 13.7 37 37 A Y - 0 0 0 -2,-0.7 382,-0.1 549,-0.2 383,-0.0 -0.678 51.8-110.5-114.5 172.2 33.4 78.2 10.0 38 38 A E S S+ 0 0 24 5,-2.7 14,-0.1 -2,-0.2 -1,-0.0 0.670 120.3 27.6 -81.4 -13.8 32.5 80.5 7.1 39 39 A D S S- 0 0 47 4,-0.2 -1,-0.2 548,-0.0 548,-0.0 0.614 119.2-107.7-111.6 -27.5 29.7 78.4 5.8 40 40 A G S S+ 0 0 1 3,-0.2 -5,-0.2 548,-0.1 549,-0.2 0.252 103.4 42.4 119.7 -7.4 29.0 77.1 9.3 41 41 A F S S- 0 0 58 111,-0.1 112,-2.3 -5,-0.1 109,-0.1 0.542 123.1 -4.5-143.1 -16.2 30.2 73.5 8.9 42 42 A S S S+ 0 0 37 110,-0.1 379,-0.0 1,-0.1 110,-0.0 0.389 86.6 96.4-170.4 31.6 33.4 73.3 7.0 43 43 A L - 0 0 44 378,-0.0 -5,-2.7 110,-0.0 4,-0.2 -0.943 68.8-108.7-133.9 121.7 35.3 76.2 5.3 44 44 A P > - 0 0 0 0, 0.0 3,-1.7 0, 0.0 4,-0.3 -0.084 26.3-124.1 -47.4 130.1 38.1 78.2 6.8 45 45 A Y T 3 S+ 0 0 13 1,-0.3 2,-0.3 -9,-0.3 13,-0.2 0.848 113.8 48.1 -45.9 -38.0 37.2 81.8 7.8 46 46 A G T 3 S+ 0 0 29 1,-0.1 -1,-0.3 369,-0.1 6,-0.0 -0.117 90.7 99.2 -96.3 47.6 39.8 83.1 5.6 47 47 A W S < S+ 0 0 49 -3,-1.7 -2,-0.1 -2,-0.3 -1,-0.1 0.932 75.9 30.8 -94.0 -69.9 38.8 81.0 2.7 48 48 A T S > S- 0 0 65 -4,-0.3 3,-0.9 -3,-0.1 -1,-0.2 -0.564 90.7-107.5 -82.6 146.2 36.7 82.8 0.1 49 49 A P T 3 S+ 0 0 121 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.492 94.7 26.3 -87.1 153.4 37.3 86.5 -0.3 50 50 A G T 3 S+ 0 0 72 1,-0.3 2,-0.8 -2,-0.2 -2,-0.0 0.495 86.0 134.9 81.8 10.5 35.2 89.4 0.7 51 51 A V < - 0 0 55 -3,-0.9 7,-0.9 -6,-0.1 -1,-0.3 -0.845 44.8-152.9 -94.9 120.1 33.9 87.1 3.3 52 52 A K B -C 57 0C 59 -2,-0.8 3,-0.0 5,-0.2 -6,-0.0 -0.698 13.0-142.9 -92.2 142.0 33.7 88.9 6.6 53 53 A R S S- 0 0 17 3,-2.5 -1,-0.2 -2,-0.3 2,-0.0 0.999 90.2 -22.6 -65.0 -66.8 34.0 87.2 9.9 54 54 A N S S- 0 0 70 2,-0.4 -1,-0.2 -3,-0.1 410,-0.1 -0.424 127.0 -42.5-152.1 70.3 31.6 89.4 11.6 55 55 A G S S+ 0 0 66 1,-0.2 406,-0.0 -2,-0.0 516,-0.0 0.347 122.2 89.5 86.6 4.9 31.3 92.6 9.8 56 56 A F S S- 0 0 83 404,-0.1 -3,-2.5 406,-0.0 -2,-0.4 -0.983 82.0-106.8-135.2 144.0 35.1 92.7 9.3 57 57 A P B -C 52 0C 97 0, 0.0 -5,-0.2 0, 0.0 2,-0.2 -0.523 42.7-106.7 -73.5 123.1 37.4 91.4 6.6 58 58 A V - 0 0 37 -7,-0.9 2,-0.2 -2,-0.3 -8,-0.1 -0.262 37.5-129.6 -55.5 115.6 39.4 88.4 7.7 59 59 A A - 0 0 13 -2,-0.2 -1,-0.1 1,-0.1 5,-0.1 -0.455 22.3-106.0 -69.6 137.0 42.9 89.6 8.2 60 60 A L > - 0 0 74 -2,-0.2 4,-1.8 1,-0.1 5,-0.2 -0.265 18.6-140.2 -61.1 136.3 45.8 87.7 6.5 61 61 A A H > S+ 0 0 6 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.896 102.7 55.6 -70.4 -33.7 47.9 85.6 8.9 62 62 A R H > S+ 0 0 1 59,-0.5 4,-1.4 1,-0.2 -1,-0.2 0.989 111.9 48.4 -59.8 -42.2 51.2 86.4 7.2 63 63 A A H > S+ 0 0 21 2,-0.2 4,-3.3 1,-0.2 5,-0.3 0.753 109.7 47.8 -66.9 -30.9 50.2 90.0 7.9 64 64 A V H X>S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 5,-1.3 0.965 110.8 52.7 -76.4 -36.4 49.2 89.6 11.5 65 65 A S H <>S+ 0 0 0 -4,-2.6 5,-0.9 1,-0.2 -2,-0.2 0.827 115.0 44.3 -57.2 -29.1 52.4 87.7 12.1 66 66 A N H X5S+ 0 0 25 -4,-1.4 4,-0.8 -5,-0.3 -1,-0.2 0.966 114.7 44.0 -82.6 -42.0 54.1 90.7 10.5 67 67 A E H <5S+ 0 0 67 -4,-3.3 -2,-0.2 1,-0.2 -3,-0.2 0.953 132.4 12.8 -84.0 -36.2 52.4 93.6 12.2 68 68 A I T <5S+ 0 0 16 -4,-2.1 321,-0.3 -5,-0.3 -1,-0.2 0.750 128.6 50.7-101.4 -20.9 52.2 92.5 15.8 69 69 A V T 4 - 0 0 52 0, 0.0 3,-3.7 0, 0.0 319,-0.0 -0.591 32.8-148.3 -81.0 97.3 64.3 92.9 16.3 73 73 A T G > S+ 0 0 59 -2,-1.4 3,-0.8 1,-0.3 318,-0.0 0.833 92.7 72.8 -35.7 -29.0 65.8 89.7 17.3 74 74 A D G 3 S+ 0 0 126 1,-0.2 -1,-0.3 -3,-0.1 2,-0.1 0.706 87.1 62.3 -62.6 -21.2 68.5 91.7 19.0 75 75 A Q G < S+ 0 0 118 -3,-3.7 -1,-0.2 312,-0.1 -2,-0.1 -0.258 72.8 151.6-102.6 41.5 66.2 92.8 21.9 76 76 A L < - 0 0 39 -3,-0.8 308,-0.1 -2,-0.1 256,-0.0 -0.167 36.8-137.3 -68.9 161.7 65.5 89.5 23.4 77 77 A T - 0 0 20 306,-0.3 306,-0.8 311,-0.1 -1,-0.1 -0.830 6.9-140.3-138.0 106.3 64.7 89.0 27.0 78 78 A P E -D 382 0D 64 0, 0.0 2,-1.0 0, 0.0 304,-0.2 -0.350 17.4-131.2 -57.2 130.2 66.0 86.3 29.1 79 79 A D E - 0 0 7 302,-2.9 302,-0.5 3,-0.2 3,-0.3 -0.879 24.1-171.6 -86.9 106.4 63.6 84.8 31.5 80 80 A Q E S+ 0 0 156 -2,-1.0 467,-0.3 1,-0.2 468,-0.2 0.315 78.9 56.0 -80.6 -3.9 65.8 85.0 34.5 81 81 A E E S+ 0 0 103 1,-0.2 2,-0.3 465,-0.1 -1,-0.2 0.425 110.4 38.1-109.6 -5.3 63.3 83.0 36.5 82 82 A R E - 0 0 9 -3,-0.3 299,-2.4 299,-0.1 463,-0.3 -0.991 67.7-139.3-151.6 141.4 63.1 79.9 34.3 83 83 A S E > -D 380 0D 0 461,-2.2 3,-2.6 -2,-0.3 4,-0.4 -0.625 36.5-100.2 -93.5 155.9 65.4 77.8 32.1 84 84 A L G >> S+ 0 0 6 295,-1.9 4,-2.5 292,-0.4 3,-0.6 0.830 112.6 78.3 -41.6 -46.0 64.7 76.3 28.7 85 85 A M G 34 S+ 0 0 0 291,-1.0 -1,-0.3 1,-0.3 459,-0.2 0.824 92.9 58.2 -41.4 -17.8 64.0 72.9 30.2 86 86 A F G X> S+ 0 0 2 -3,-2.6 3,-1.5 458,-0.2 4,-1.1 0.947 105.9 42.8 -76.9 -54.9 60.8 74.7 30.8 87 87 A M H <> S+ 0 0 13 -3,-0.6 4,-0.7 -4,-0.4 -2,-0.2 0.747 114.2 56.6 -68.3 -15.0 60.2 75.5 27.2 88 88 A Q H 3X S+ 0 0 0 -4,-2.5 4,-0.7 2,-0.2 -1,-0.2 0.320 101.6 51.6 -96.7 10.2 61.3 71.9 26.5 89 89 A W H <> S+ 0 0 3 -3,-1.5 4,-2.1 -5,-0.3 -2,-0.2 0.560 96.1 71.0-111.8 -18.4 58.8 70.2 28.6 90 90 A G H X S+ 0 0 15 -4,-1.1 4,-3.3 2,-0.2 -2,-0.2 0.952 106.7 38.1 -58.8 -47.7 56.1 72.1 27.0 91 91 A Q H X S+ 0 0 33 -4,-0.7 4,-2.7 2,-0.3 5,-0.2 0.963 110.6 56.2 -68.4 -54.4 56.8 70.0 24.0 92 92 A L H < S+ 0 0 2 -4,-0.7 75,-0.2 1,-0.2 -1,-0.2 0.875 116.3 42.4 -50.3 -22.7 57.4 66.8 25.9 93 93 A L H >X S+ 0 0 3 -4,-2.1 3,-3.8 2,-0.2 4,-1.0 0.992 113.4 46.6 -84.1 -61.7 53.9 67.6 27.2 94 94 A D H >X S+ 0 0 28 -4,-3.3 4,-2.6 1,-0.3 3,-1.9 0.880 109.3 60.1 -38.0 -56.5 52.1 68.7 23.9 95 95 A H H 3< S+ 0 0 14 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.426 107.1 44.2 -53.8 -7.5 53.6 65.8 22.4 96 96 A D H <4 S+ 0 0 0 -3,-3.8 64,-0.4 -5,-0.2 68,-0.3 0.499 119.6 38.4-115.4 -15.7 51.8 63.5 24.9 97 97 A L H << S+ 0 0 0 -3,-1.9 2,-0.4 -4,-1.0 -2,-0.2 0.839 114.0 20.8-102.4 -55.2 48.4 65.2 24.8 98 98 A D < + 0 0 5 -4,-2.6 2,-0.2 -5,-0.1 -1,-0.2 -0.820 41.7 152.6-130.7 164.8 47.7 66.1 21.3 99 99 A F - 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0 0 36 -3,-0.2 -3,-0.1 -7,-0.1 5,-0.1 -0.506 64.5-133.7 -63.9 119.7 58.6 38.3 36.6 264 272 C D > - 0 0 81 -2,-0.3 4,-1.1 3,-0.1 -77,-0.2 0.228 20.9 -93.1 -70.1-166.2 58.2 38.2 32.9 265 273 C G H >> S+ 0 0 5 2,-0.2 4,-2.1 3,-0.2 3,-0.7 0.980 121.2 45.4 -69.5 -61.0 58.8 40.6 30.0 266 274 C E H 3> S+ 0 0 96 1,-0.3 4,-3.5 2,-0.2 5,-0.3 0.932 117.4 47.8 -54.3 -41.6 55.4 42.2 29.7 267 275 C R H 3> S+ 0 0 76 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.839 110.7 48.2 -74.6 -19.9 55.3 42.4 33.4 268 276 C L H X S+ 0 0 1 -4,-1.5 4,-2.1 2,-0.2 3,-1.4 0.995 107.4 46.3 -79.7 -59.1 57.3 56.3 34.0 277 285 C G H 3X S+ 0 0 5 -4,-2.3 4,-1.1 1,-0.3 -1,-0.2 0.811 113.6 59.2 -48.2 -23.0 54.0 57.9 33.0 278 286 C A H 3X S+ 0 0 5 -4,-1.8 4,-2.3 -5,-0.3 5,-0.3 0.918 102.2 48.7 -72.4 -44.3 54.0 58.4 36.8 279 287 C M H X S+ 0 0 2 -4,-1.1 4,-1.7 -5,-0.3 3,-0.9 0.945 114.6 45.2 -78.6 -54.4 52.6 63.1 35.6 282 290 C I H 3X S+ 0 0 7 -4,-2.3 4,-1.3 1,-0.3 5,-0.5 0.812 114.9 48.7 -62.6 -35.6 54.0 63.9 39.0 283 291 C I H 3< S+ 0 0 3 -4,-2.0 4,-0.3 -5,-0.3 -1,-0.3 0.669 112.4 47.0 -83.1 -10.8 56.6 66.2 37.6 284 292 C T H <4>S+ 0 0 0 -3,-0.9 5,-1.4 -4,-0.3 -2,-0.2 0.606 115.3 44.8-104.9 -20.8 54.2 68.1 35.4 285 293 C Y H <5S+ 0 0 24 -4,-1.7 -2,-0.2 3,-0.1 -3,-0.2 0.742 126.1 30.2 -95.8 -19.8 51.7 68.6 38.0 286 294 C R T <5S+ 0 0 90 -4,-1.3 -3,-0.2 -5,-0.2 -2,-0.1 0.879 129.7 21.0-101.3 -59.2 54.2 69.5 40.6 287 295 C D T 5S+ 0 0 10 -5,-0.5 257,-0.3 -4,-0.3 -3,-0.2 0.435 126.2 33.5-101.0 11.9 57.2 71.2 39.2 288 296 C Y T >>5S+ 0 0 0 -4,-0.2 3,-2.2 255,-0.1 4,-1.2 0.623 108.0 54.1-122.1 -59.6 56.2 72.6 35.8 289 297 C L T 34> S+ 0 0 74 0, 0.0 3,-0.8 0, 0.0 4,-0.6 0.730 123.8 40.6-101.0 -74.1 50.1 80.3 42.0 296 304 C T H >> S+ 0 0 64 2,-0.3 3,-2.4 1,-0.2 4,-1.6 0.744 109.0 56.2 -32.0 -65.9 46.5 81.6 41.9 297 305 C A H >> S+ 0 0 5 -4,-0.4 4,-3.9 1,-0.3 3,-1.1 0.929 108.2 54.0 -39.1 -46.8 45.4 80.1 38.6 298 306 C M H <> S+ 0 0 30 -3,-0.8 4,-1.6 1,-0.3 -1,-0.3 0.790 106.0 48.9 -58.7 -36.6 46.5 77.0 40.1 299 307 C R H << S+ 0 0 85 -3,-2.4 -1,-0.3 -4,-0.6 -2,-0.2 0.590 118.6 40.9 -82.2 -11.4 44.2 77.6 43.2 300 308 C K H << S+ 0 0 145 -4,-1.6 -2,-0.3 -3,-1.1 -1,-0.2 0.751 133.4 22.7-101.4 -28.3 41.4 78.3 40.8 301 309 C Y H < S+ 0 0 31 -4,-3.9 -3,-0.2 -5,-0.3 -2,-0.2 0.727 124.1 44.3-107.7 -43.7 42.3 75.5 38.4 302 310 C L < + 0 0 17 -4,-1.6 -1,-0.1 -5,-0.4 3,-0.1 -0.526 65.6 166.6-110.9 81.9 44.3 72.9 40.3 303 311 C P - 0 0 49 0, 0.0 -3,-0.1 0, 0.0 -4,-0.0 -0.292 53.8 -73.0 -71.9 172.3 42.6 72.4 43.6 304 312 C T - 0 0 127 1,-0.1 2,-1.6 -5,-0.1 -5,-0.0 -0.164 50.8 -93.8 -72.5 167.2 44.0 69.3 45.3 305 313 C Y + 0 0 21 1,-0.2 -1,-0.1 -3,-0.1 3,-0.1 -0.542 44.5 166.4 -83.3 82.6 43.3 65.8 44.2 306 314 C R - 0 0 124 -2,-1.6 2,-0.2 1,-0.2 -1,-0.2 0.981 64.6 -67.3 -51.1 -57.2 40.4 64.6 46.3 307 315 C S - 0 0 70 201,-0.1 2,-0.2 202,-0.0 -1,-0.2 -0.936 63.0 -55.2-178.2-176.0 40.0 61.4 44.0 308 316 C Y - 0 0 47 -2,-0.2 2,-0.6 -3,-0.1 193,-0.2 -0.572 38.9-151.4 -87.1 139.6 39.0 60.3 40.4 309 317 C N > - 0 0 75 191,-2.1 3,-1.3 -2,-0.2 194,-0.0 -0.901 7.8-155.7-116.6 100.6 35.6 61.2 38.9 310 318 C D T 3 S+ 0 0 50 -2,-0.6 -292,-0.2 1,-0.3 -1,-0.1 0.630 94.8 59.6 -53.6 -7.2 34.1 58.8 36.3 311 319 C S T 3 S+ 0 0 45 2,-0.1 2,-0.4 -293,-0.0 -1,-0.3 -0.258 75.9 105.0-116.7 43.8 32.3 61.8 35.0 312 320 C V S < S- 0 0 29 -3,-1.3 185,-0.0 188,-0.1 -4,-0.0 -0.945 74.8-119.6-117.6 136.0 35.1 64.2 34.1 313 321 C D - 0 0 30 -2,-0.4 188,-0.1 1,-0.2 184,-0.1 -0.637 30.2-176.7 -86.8 101.2 35.8 64.6 30.3 314 322 C P + 0 0 0 0, 0.0 -1,-0.2 0, 0.0 187,-0.1 0.505 45.2 104.6 -72.1 -9.0 39.4 63.5 30.0 315 323 C R S S- 0 0 69 1,-0.1 2,-0.4 -154,-0.0 182,-0.1 -0.362 76.9 -95.2 -80.7 161.9 39.7 64.2 26.3 316 324 C I - 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0 0 7 -5,-1.9 -1,-0.2 -387,-0.2 2,-0.1 -0.370 34.7-109.9 -77.0 154.8 37.7 77.8 16.5 423 431 C P - 0 0 3 0, 0.0 45,-0.3 0, 0.0 -1,-0.1 -0.467 37.9-104.5 -80.9 159.7 36.0 80.9 17.8 424 432 C G > - 0 0 3 40,-0.4 4,-0.9 -2,-0.1 3,-0.3 0.306 44.6 -74.2 -66.1-170.2 37.9 84.1 18.4 425 433 C Y T 4 S+ 0 0 2 41,-1.7 4,-0.3 38,-0.4 39,-0.2 0.544 121.1 56.3 -76.1 -12.6 39.1 85.8 21.5 426 434 C N T > S+ 0 0 1 38,-0.5 4,-1.5 40,-0.2 -1,-0.2 0.757 100.7 58.1 -95.6 -15.5 35.9 87.2 22.9 427 435 C A H > S+ 0 0 8 37,-0.3 4,-1.4 -3,-0.3 -2,-0.2 0.963 114.1 36.4 -70.4 -42.2 34.2 83.8 23.0 428 436 C W H X S+ 0 0 5 -4,-0.9 4,-1.7 2,-0.3 6,-0.3 0.579 109.7 62.9 -79.1 -20.2 36.8 82.2 25.3 429 437 C R H 4>S+ 0 0 14 -4,-0.3 5,-1.2 1,-0.2 -1,-0.2 0.905 114.1 35.7 -70.7 -32.1 37.1 85.4 27.0 430 438 C R H <5S+ 0 0 74 -4,-1.5 -2,-0.3 3,-0.2 -1,-0.2 0.704 110.6 60.2 -84.5 -32.5 33.5 84.7 27.9 431 439 C F H <5S+ 0 0 79 -4,-1.4 2,-0.2 2,-0.1 -3,-0.2 0.829 107.0 51.8 -66.5 -40.3 33.8 81.0 28.2 432 440 C f T <5S- 0 0 5 -4,-1.7 2,-0.5 2,-0.1 54,-0.0 -0.604 117.2-102.3 -86.7 152.8 36.3 81.6 31.0 433 441 C G T 5S+ 0 0 82 -2,-0.2 -3,-0.2 2,-0.0 -4,-0.1 0.245 81.1 124.3 -73.4 30.1 34.6 83.9 33.3 434 442 C L < - 0 0 30 -5,-1.2 -2,-0.1 -2,-0.5 52,-0.0 -0.396 64.5 -88.8 -92.2 159.7 36.5 87.0 32.1 435 443 C P - 0 0 85 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 -0.160 29.1-140.2 -58.4 149.6 35.6 90.4 30.6 436 444 C Q - 0 0 85 -6,-0.1 7,-0.1 -7,-0.0 -10,-0.1 -0.624 11.4-149.6-118.2 78.7 35.1 91.0 27.0 437 445 C P - 0 0 7 0, 0.0 -8,-0.0 0, 0.0 6,-0.0 -0.187 14.3-177.5 -48.3 121.2 36.5 94.3 25.7 438 446 C E + 0 0 62 25,-0.1 2,-0.3 24,-0.1 3,-0.1 -0.117 63.1 49.6-117.1 36.0 34.4 95.5 22.8 439 447 C T S > S- 0 0 68 1,-0.1 4,-3.6 23,-0.0 5,-0.1 -0.953 82.7-115.2-168.1 150.0 36.6 98.6 22.2 440 448 C V H > S+ 0 0 36 -2,-0.3 4,-2.5 1,-0.3 5,-0.2 0.881 123.4 51.6 -57.2 -34.8 40.2 99.7 21.7 441 449 C G H > S+ 0 0 42 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.940 111.9 43.0 -62.3 -50.0 39.6 101.6 24.9 442 450 C Q H > S+ 0 0 86 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.897 110.2 62.1 -63.8 -35.2 38.4 98.5 26.5 443 451 C L H X S+ 0 0 2 -4,-3.6 4,-2.8 2,-0.2 5,-0.2 0.934 103.4 44.1 -57.4 -53.9 41.3 96.7 24.9 444 452 C G H X S+ 0 0 14 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.972 106.8 61.3 -57.6 -46.7 44.1 98.6 26.6 445 453 C T H < S+ 0 0 120 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.944 114.2 38.3 -44.4 -40.9 42.3 98.4 29.8 446 454 C V H < S+ 0 0 27 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.885 128.2 25.2 -79.6 -50.0 42.7 94.6 29.3 447 455 C L H < S- 0 0 3 -4,-2.8 -1,-0.2 28,-0.1 -2,-0.2 0.269 96.8-127.9-106.3 20.7 46.1 94.0 27.8 448 456 C R S < S+ 0 0 198 -4,-2.2 -4,-0.1 -5,-0.2 -3,-0.1 0.852 76.9 104.0 28.7 71.7 47.7 97.2 29.2 449 457 C N > - 0 0 10 2,-0.1 4,-2.3 -6,-0.1 5,-0.3 -0.243 43.0-179.0-175.5 75.5 49.0 98.3 25.9 450 458 C L H > S+ 0 0 89 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.896 90.2 56.7 -39.9 -61.1 47.2 101.1 24.0 451 459 C K H > S+ 0 0 153 1,-0.2 4,-1.6 2,-0.2 3,-0.3 0.974 112.7 38.4 -41.3 -57.3 49.9 100.6 21.2 452 460 C L H > S+ 0 0 10 1,-0.3 4,-3.9 2,-0.2 -1,-0.2 0.789 113.9 55.6 -73.0 -24.0 49.0 96.8 20.7 453 461 C A H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -1,-0.3 0.878 108.9 46.1 -70.9 -42.0 45.4 97.3 21.2 454 462 C R H < S+ 0 0 155 -4,-3.0 4,-0.4 -3,-0.3 -2,-0.2 0.794 117.8 48.6 -70.7 -22.7 45.4 99.9 18.4 455 463 C K H >X S+ 0 0 33 -4,-1.6 3,-1.7 -5,-0.3 4,-1.3 0.963 111.7 43.0 -74.8 -63.6 47.4 97.3 16.6 456 464 C L H 3X S+ 0 0 4 -4,-3.9 4,-2.3 1,-0.3 3,-0.4 0.866 110.6 60.8 -50.8 -40.3 45.3 94.3 17.2 457 465 C M H 3X S+ 0 0 43 -4,-2.2 4,-0.8 1,-0.2 -1,-0.3 0.733 105.1 45.1 -66.8 -22.5 42.3 96.3 16.4 458 466 C E H <4 S+ 0 0 78 -3,-1.7 -1,-0.2 -4,-0.4 -2,-0.2 0.616 111.3 52.2 -94.3 -17.9 43.4 97.2 12.9 459 467 C Q H < S+ 0 0 42 -4,-1.3 -2,-0.2 -3,-0.4 -3,-0.1 0.964 127.8 21.1 -71.6 -53.1 44.4 93.8 12.1 460 468 C Y H < S- 0 0 4 -4,-2.3 2,-4.3 -5,-0.1 5,-0.3 0.012 79.1-143.6 -97.8 11.9 41.1 92.5 13.2 461 469 C G S < S+ 0 0 20 -4,-0.8 -1,-0.1 2,-0.1 -4,-0.1 -0.079 86.6 41.6 55.9 -62.9 38.3 95.2 13.2 462 470 C T S > S- 0 0 24 -2,-4.3 3,-2.4 1,-0.1 4,-0.2 -0.944 74.4-135.9-122.5 139.4 36.8 93.6 16.4 463 471 C P G > S+ 0 0 4 0, 0.0 3,-1.1 0, 0.0 -38,-0.4 0.772 106.6 71.0 -62.5 -18.7 38.4 92.3 19.5 464 472 C N G 3 S+ 0 0 61 1,-0.2 -38,-0.5 -39,-0.2 -40,-0.4 0.629 97.2 46.2 -73.8 -7.9 35.9 89.6 18.9 465 473 C N G < S+ 0 0 6 -3,-2.4 2,-0.3 -5,-0.3 -1,-0.2 0.177 79.3 118.8-116.7 13.9 37.7 88.3 15.9 466 474 C I S < S- 0 0 2 -3,-1.1 -41,-1.7 -4,-0.2 -40,-0.2 -0.660 72.9-102.0 -81.4 141.1 41.2 88.2 17.0 467 475 C D > - 0 0 4 -2,-0.3 4,-2.3 -43,-0.2 5,-0.2 -0.416 22.7-124.4 -69.2 134.4 42.8 84.7 17.0 468 476 C I H > S+ 0 0 2 -45,-0.3 4,-4.3 1,-0.2 5,-0.2 0.789 113.5 56.6 -42.6 -42.3 43.1 82.9 20.4 469 477 C W H > S+ 0 0 2 2,-0.2 4,-2.5 3,-0.2 5,-0.4 0.980 112.0 41.4 -53.5 -66.9 46.8 82.6 19.8 470 478 C M H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.858 121.5 39.7 -40.9 -60.2 47.1 86.3 19.4 471 479 C G H X S+ 0 0 1 -4,-2.3 4,-0.6 2,-0.2 3,-0.4 0.974 118.3 52.6 -56.3 -55.7 44.7 87.2 22.2 472 480 C G H >< S+ 0 0 1 -4,-4.3 3,-1.7 -5,-0.2 12,-0.3 0.914 114.0 36.4 -41.3 -75.9 46.2 84.4 24.2 473 481 C V H 3< S+ 0 0 7 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.651 112.5 60.2 -57.1 -26.6 49.9 85.2 24.0 474 482 C S H 3< S+ 0 0 1 -4,-1.9 -1,-0.3 -5,-0.4 -2,-0.2 0.449 77.2 104.7 -89.4 3.2 49.5 89.0 24.1 475 483 C E S << S- 0 0 5 -3,-1.7 -28,-0.1 -4,-0.6 9,-0.1 -0.562 87.7 -93.9 -78.2 149.0 47.8 89.2 27.5 476 484 C P - 0 0 38 0, 0.0 7,-0.1 0, 0.0 -1,-0.1 -0.270 53.2 -94.9 -55.3 145.9 50.1 90.5 30.2 477 485 C L - 0 0 57 -93,-0.1 7,-0.2 7,-0.1 2,-0.2 -0.305 41.1-109.7 -65.8 155.1 51.7 87.6 32.0 478 486 C K > - 0 0 63 5,-1.2 3,-2.1 1,-0.1 2,-0.3 -0.483 49.1 -78.9 -78.3 151.5 50.0 86.4 35.2 479 487 C R T 3 S- 0 0 95 1,-0.3 -183,-0.2 -2,-0.2 -1,-0.1 -0.286 112.3 -7.7 -57.8 117.6 51.7 87.2 38.4 480 488 C K T 3 S+ 0 0 85 1,-0.4 -186,-0.3 -2,-0.3 -1,-0.3 0.444 128.6 75.7 79.6 0.9 54.6 84.7 39.0 481 489 C G S < S- 0 0 0 -3,-2.1 -1,-0.4 -188,-0.2 -189,-0.2 -0.446 80.6-122.8-122.8-163.5 53.5 82.7 36.1 482 490 C R S S+ 0 0 42 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 -0.268 72.5 73.1-150.5 62.6 53.7 83.1 32.4 483 491 C V S S- 0 0 4 -190,-0.1 -5,-1.2 -7,-0.1 -2,-0.1 -0.919 72.4-105.5-168.2 149.5 50.3 83.1 30.7 484 492 C G > - 0 0 1 -12,-0.3 4,-2.1 -2,-0.3 5,-0.4 0.001 40.3 -98.3 -72.8 172.0 47.4 85.5 30.4 485 493 C P H > S+ 0 0 40 0, 0.0 4,-1.1 0, 0.0 5,-0.2 0.879 124.6 52.6 -69.7 -16.5 44.2 85.2 32.1 486 494 C L H > S+ 0 0 0 -14,-0.2 4,-3.6 2,-0.2 -14,-0.1 0.966 115.3 36.7 -68.8 -58.2 42.8 83.6 28.9 487 495 C L H > S+ 0 0 6 2,-0.2 4,-4.0 -15,-0.2 5,-0.4 0.708 113.5 58.2 -66.4 -32.3 45.4 80.9 28.5 488 496 C A H X S+ 0 0 4 -4,-2.1 4,-2.8 2,-0.2 5,-0.3 0.917 113.4 39.9 -71.2 -42.1 45.7 80.3 32.2 489 497 C f H X S+ 0 0 4 -4,-1.1 4,-2.7 -5,-0.4 5,-0.3 0.994 119.6 45.5 -66.6 -60.8 42.1 79.5 32.3 490 498 C I H X S+ 0 0 0 -4,-3.6 4,-0.8 1,-0.2 -2,-0.2 0.851 122.1 36.7 -53.0 -36.4 42.3 77.7 29.0 491 499 C I H X S+ 0 0 0 -4,-4.0 4,-2.0 1,-0.2 5,-0.3 0.919 115.0 55.9 -81.3 -41.1 45.4 75.7 30.0 492 500 C G H X S+ 0 0 0 -4,-2.8 4,-2.0 -5,-0.4 -2,-0.2 0.847 106.3 49.9 -58.2 -37.1 44.4 75.3 33.7 493 501 C T H X S+ 0 0 33 -4,-2.7 4,-1.1 -5,-0.3 -1,-0.2 0.870 108.2 49.0 -75.9 -33.2 41.1 73.7 33.0 494 502 C Q H >X S+ 0 0 0 -4,-0.8 4,-0.9 -5,-0.3 3,-0.8 0.959 114.0 47.9 -67.9 -48.6 42.3 71.0 30.6 495 503 C F H >X S+ 0 0 0 -4,-2.0 4,-1.2 1,-0.2 3,-1.0 0.956 104.6 60.4 -60.2 -42.6 45.0 70.0 33.0 496 504 C R H 3X S+ 0 0 89 -4,-2.0 4,-1.4 -5,-0.3 -1,-0.2 0.884 109.9 43.6 -53.3 -28.2 42.5 70.0 35.8 497 505 C K H < S+ 0 0 16 -4,-1.2 3,-1.0 -5,-0.2 6,-0.2 0.912 120.0 38.7 -76.3 -58.9 44.1 64.4 36.3 500 508 C D H 3< S+ 0 0 21 -4,-1.4 -191,-2.1 -5,-0.3 -2,-0.2 0.666 119.6 47.4 -74.9 -15.9 40.6 64.1 37.6 501 509 C G T 3< S+ 0 0 1 -4,-0.6 2,-0.6 -193,-0.2 -1,-0.2 0.150 92.2 93.7-112.7 25.7 39.4 62.1 34.7 502 510 C D X - 0 0 0 -3,-1.0 3,-1.3 1,-0.1 6,-0.1 -0.952 53.7-164.6-123.7 114.3 42.3 59.6 34.6 503 511 C R T 3 S+ 0 0 31 -2,-0.6 7,-0.1 1,-0.3 -1,-0.1 0.448 90.2 58.0 -70.2 -6.5 41.9 56.4 36.4 504 512 C F T 3 + 0 0 25 -5,-0.0 2,-0.6 3,-0.0 -1,-0.3 0.079 67.7 130.4-114.9 26.8 45.6 55.8 36.2 505 513 C W X - 0 0 9 -3,-1.3 3,-4.1 -6,-0.2 6,-0.2 -0.691 67.8-122.7 -80.5 120.9 46.8 59.0 37.9 506 514 C W T 3 S+ 0 0 26 -2,-0.6 6,-0.4 1,-0.3 5,-0.2 0.759 110.1 59.5 -33.3 -37.4 49.3 57.8 40.5 507 515 C E T 3 S+ 0 0 71 4,-0.1 -1,-0.3 3,-0.1 2,-0.2 0.462 77.8 113.4 -76.8 1.2 47.4 59.3 43.3 508 516 C N S X S- 0 0 31 -3,-4.1 3,-1.6 1,-0.1 4,-0.5 -0.611 80.6-114.2 -74.7 149.1 44.3 57.3 42.5 509 517 C E T 3 S+ 0 0 99 1,-0.2 -1,-0.1 -2,-0.2 5,-0.1 0.637 104.0 37.8 -94.6 54.7 43.6 54.9 45.3 510 518 C G T 3 S+ 0 0 66 -7,-0.1 -1,-0.2 1,-0.1 3,-0.1 0.596 93.7 76.8-151.5 11.2 44.2 51.7 43.5 511 519 C V S < S+ 0 0 16 -3,-1.6 2,-0.3 -5,-0.2 -2,-0.1 0.888 105.6 6.0 -83.0 -46.9 47.2 52.1 41.1 512 520 C F S S- 0 0 11 -4,-0.5 -1,-0.2 -6,-0.4 2,-0.1 -0.744 91.8-105.0-133.6 160.3 50.4 52.0 43.0 513 521 C S > - 0 0 43 -2,-0.3 4,-2.7 -3,-0.1 5,-0.1 -0.290 27.3-106.1 -87.0 175.4 50.2 51.2 46.7 514 522 C M H > S+ 0 0 50 2,-0.2 4,-2.0 1,-0.2 -1,-0.1 0.955 126.5 49.2 -62.2 -58.3 50.6 53.8 49.5 515 523 C Q H > S+ 0 0 126 2,-0.2 4,-0.9 1,-0.2 3,-0.4 0.937 111.2 49.2 -37.4 -59.4 53.9 52.3 50.2 516 524 C Q H >> S+ 0 0 20 1,-0.3 4,-1.6 2,-0.2 3,-1.1 0.959 109.3 52.6 -52.7 -63.7 54.8 52.5 46.4 517 525 C R H 3X S+ 0 0 60 -4,-2.7 4,-1.0 1,-0.3 -1,-0.3 0.777 95.2 74.9 -42.3 -42.5 53.7 56.1 46.2 518 526 C Q H >< S+ 0 0 154 -4,-2.0 3,-0.7 -3,-0.4 -1,-0.3 0.913 108.0 26.1 -46.2 -55.4 55.9 57.0 49.1 519 527 C A H X< S+ 0 0 11 -3,-1.1 3,-1.5 -4,-0.9 -1,-0.3 0.843 110.1 77.4 -79.5 -23.7 59.1 56.9 47.5 520 528 C L H 3< S+ 0 0 1 -4,-1.6 3,-0.5 1,-0.3 -1,-0.2 0.570 86.8 59.1 -53.5 -19.7 57.4 57.7 44.2 521 529 C A T << S+ 0 0 48 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.1 -0.056 91.3 71.5-103.8 29.8 57.1 61.3 45.1 522 530 C Q S < S+ 0 0 78 -3,-1.5 2,-0.3 39,-0.1 -1,-0.2 0.292 70.4 114.3-115.8 -12.9 60.9 61.6 45.5 523 531 C I + 0 0 13 -3,-0.5 2,-0.3 -4,-0.2 38,-0.1 -0.530 41.4 176.0 -70.9 130.2 61.4 61.4 41.8 524 532 C S >> - 0 0 7 -2,-0.3 4,-1.8 36,-0.2 3,-0.6 -0.989 36.7-126.4-136.4 138.3 62.8 64.6 40.3 525 533 C L H 3> S+ 0 0 4 -2,-0.3 4,-2.7 1,-0.2 5,-0.3 0.878 104.9 64.6 -51.8 -49.7 63.8 65.1 36.7 526 534 C P H 34 S+ 0 0 0 0, 0.0 -1,-0.2 0, 0.0 5,-0.1 0.871 104.5 46.6 -46.7 -43.8 67.3 66.3 37.6 527 535 C R H X> S+ 0 0 53 -3,-0.6 4,-3.1 2,-0.2 3,-3.0 0.950 108.1 56.6 -66.4 -38.8 68.0 62.9 38.9 528 536 C I H 3X S+ 0 0 6 -4,-1.8 4,-1.8 1,-0.3 -1,-0.2 0.976 108.9 45.8 -52.2 -45.5 66.5 61.5 35.8 529 537 C I H 3< S+ 0 0 0 -4,-2.7 -1,-0.3 1,-0.2 6,-0.3 0.381 117.3 49.6 -79.0 9.4 68.9 63.5 33.8 530 538 C g H X4 S+ 0 0 14 -3,-3.0 3,-0.7 -5,-0.3 -2,-0.2 0.673 108.2 44.0-111.2 -59.1 71.6 62.3 36.3 531 539 C D H 3< S+ 0 0 41 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.962 121.8 42.6 -53.5 -46.4 71.2 58.6 36.5 532 540 C N T 3< S+ 0 0 18 -4,-1.8 -1,-0.2 -5,-0.4 2,-0.2 0.542 110.1 54.2 -81.5 -8.9 70.8 58.3 32.7 533 541 C T S < S- 0 0 9 -3,-0.7 -4,-0.0 -5,-0.2 0, 0.0 -0.651 83.2-111.4-120.2 179.7 73.5 60.7 31.4 534 542 C G S S+ 0 0 42 -2,-0.2 2,-0.2 -334,-0.0 -4,-0.1 0.505 77.6 118.7 -87.2 -3.2 77.2 61.2 31.8 535 543 C I - 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