==== 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 ISOMERASE 31-AUG-99 1CY1 . COMPND 2 MOLECULE: DNA TOPOISOMERASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR H.FEINBERG,A.CHANGELA,A.MONDRAGON . 557 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27530.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 381 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 13.1 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 . 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 . 26 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 200 35.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.8 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 0 1 1 2 1 1 0 4 2 1 0 2 0 1 0 0 0 0 0 0 0 0 1 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 PARALLEL BRIDGES PER LADDER . 3 4 1 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 1 0 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 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 G 0 0 79 0, 0.0 78,-0.4 0, 0.0 77,-0.2 0.000 360.0 360.0 360.0 22.8 27.8 32.9 70.2 2 3 A K - 0 0 105 75,-0.4 77,-1.2 76,-0.1 78,-0.5 -0.156 360.0 -96.9 -73.0 169.0 27.7 33.8 66.5 3 4 A A E -a 24 0A 15 20,-3.6 22,-2.2 75,-0.2 2,-0.5 -0.617 30.6-134.2 -88.1 147.8 29.1 31.7 63.7 4 5 A L E -ab 25 81A 1 76,-2.9 78,-3.7 -2,-0.2 2,-0.5 -0.905 16.4-166.1-106.2 127.2 32.6 32.3 62.3 5 6 A V E -ab 26 82A 0 20,-2.3 22,-2.6 -2,-0.5 2,-0.5 -0.958 5.3-163.6-114.6 124.4 33.0 32.4 58.5 6 7 A I E +ab 27 83A 0 76,-3.1 78,-2.8 -2,-0.5 2,-0.3 -0.925 13.6 167.5-114.2 130.0 36.6 32.2 57.1 7 8 A V E -a 28 0A 0 20,-1.5 22,-2.5 -2,-0.5 23,-0.4 -0.812 39.8-117.5-128.0 169.6 37.6 33.1 53.6 8 9 A E S S+ 0 0 23 76,-0.3 23,-1.0 -2,-0.3 20,-0.1 0.495 86.9 37.3 -93.8 -2.7 41.0 33.6 52.1 9 10 A S > - 0 0 17 21,-0.2 4,-1.8 1,-0.1 5,-0.1 -0.997 69.1-126.5-148.6 152.9 40.9 37.2 51.0 10 11 A P H > S+ 0 0 73 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.937 110.9 55.7 -59.3 -47.7 39.5 40.6 52.1 11 12 A A H > S+ 0 0 47 1,-0.3 4,-1.9 2,-0.2 5,-0.1 0.909 110.2 44.3 -51.9 -48.6 37.7 41.1 48.8 12 13 A K H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.828 111.0 56.5 -67.4 -30.6 35.8 37.8 49.1 13 14 A A H X S+ 0 0 15 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.938 106.4 48.4 -65.3 -47.7 35.1 38.6 52.7 14 15 A K H X S+ 0 0 143 -4,-2.7 4,-0.6 1,-0.2 -2,-0.2 0.934 114.3 46.5 -58.6 -48.2 33.4 41.9 51.9 15 16 A T H >< S+ 0 0 10 -4,-1.9 3,-1.0 273,-0.3 4,-0.3 0.926 114.7 44.2 -62.7 -47.2 31.3 40.3 49.1 16 17 A I H >< S+ 0 0 0 -4,-2.5 3,-1.2 1,-0.2 4,-0.4 0.765 103.2 66.9 -71.0 -23.5 30.2 37.3 51.2 17 18 A N H 3< S+ 0 0 86 -4,-1.9 3,-0.4 1,-0.3 -1,-0.2 0.713 91.1 63.9 -69.2 -20.0 29.4 39.5 54.2 18 19 A K T << S+ 0 0 140 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.685 108.7 40.1 -75.6 -17.6 26.6 41.1 52.2 19 20 A Y S < S+ 0 0 67 -3,-1.2 2,-0.5 -4,-0.3 -1,-0.2 0.363 100.2 82.8-113.0 3.3 24.8 37.8 52.1 20 21 A L S S- 0 0 17 -3,-0.4 6,-0.1 -4,-0.4 103,-0.0 -0.941 75.3-127.6-113.4 126.4 25.5 36.6 55.7 21 22 A G > - 0 0 44 -2,-0.5 3,-2.4 1,-0.1 -2,-0.1 -0.021 36.5 -90.7 -63.0 172.2 23.3 37.7 58.6 22 23 A S T 3 S+ 0 0 103 1,-0.3 -1,-0.1 3,-0.1 -20,-0.1 0.639 120.5 75.9 -59.4 -15.2 24.6 39.3 61.8 23 24 A D T 3 S+ 0 0 114 -21,-0.1 -20,-3.6 -22,-0.0 2,-0.3 0.680 91.1 69.4 -69.9 -16.7 24.7 35.7 63.2 24 25 A Y E < -a 3 0A 60 -3,-2.4 2,-0.5 -22,-0.2 -20,-0.2 -0.781 66.6-157.3-106.4 148.2 27.9 35.3 61.1 25 26 A V E -a 4 0A 40 -22,-2.2 -20,-2.3 -2,-0.3 2,-0.2 -0.898 15.2-154.9-126.2 99.0 31.3 36.8 61.6 26 27 A V E +a 5 0A 21 -2,-0.5 2,-0.3 -22,-0.2 -20,-0.2 -0.535 19.4 168.7 -76.3 137.2 33.3 36.9 58.3 27 28 A K E -a 6 0A 61 -22,-2.6 -20,-1.5 -2,-0.2 2,-0.3 -0.957 23.6-143.0-150.4 127.6 37.1 37.0 58.6 28 29 A S E -a 7 0A 7 -2,-0.3 -20,-0.3 -22,-0.2 -22,-0.1 -0.707 6.4-152.4 -92.9 145.3 39.6 36.4 55.9 29 30 A S - 0 0 0 -22,-2.5 4,-0.2 -2,-0.3 -21,-0.2 0.574 29.7-146.4 -87.2 -11.8 42.9 34.6 56.6 30 31 A V + 0 0 65 -23,-0.4 2,-0.3 2,-0.1 -21,-0.2 0.912 65.4 11.6 42.2 64.8 44.4 36.6 53.8 31 32 A G S S- 0 0 27 -23,-1.0 -2,-0.1 1,-0.1 3,-0.1 -0.827 105.7 -62.4 136.2-175.7 46.8 34.0 52.6 32 33 A H - 0 0 72 -2,-0.3 2,-3.6 1,-0.2 -1,-0.1 0.580 52.3-156.4 -82.4 -11.0 47.6 30.3 53.0 33 34 A I S S+ 0 0 1 -4,-0.2 28,-1.7 -3,-0.1 2,-0.3 -0.211 71.4 27.4 67.1 -55.1 48.4 30.7 56.7 34 35 A R E S+E 60 0B 38 -2,-3.6 2,-0.3 26,-0.3 26,-0.2 -0.950 70.8 135.2-136.8 156.1 50.5 27.5 56.7 35 36 A D E -E 59 0B 25 24,-1.2 24,-2.4 -2,-0.3 12,-0.0 -0.982 50.3 -55.7-179.9 177.3 52.6 25.6 54.1 36 37 A L 0 0 8 -2,-0.3 11,-0.2 22,-0.2 22,-0.1 -0.168 360.0 360.0 -67.1 163.6 55.8 23.8 53.3 37 38 A P 0 0 55 0, 0.0 -1,-0.2 0, 0.0 21,-0.0 -0.225 360.0 360.0 -48.4 360.0 59.3 25.5 53.7 38 ! 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 39 64 A R >> 0 0 199 0, 0.0 4,-1.6 0, 0.0 3,-0.6 0.000 360.0 360.0 360.0 108.9 69.7 13.3 53.5 40 65 A G H 3> + 0 0 36 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.795 360.0 68.1 -63.3 -26.4 67.6 15.1 56.2 41 66 A A H 3> S+ 0 0 42 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.914 101.2 45.5 -57.8 -44.9 68.8 18.3 54.7 42 67 A L H <> S+ 0 0 24 -3,-0.6 4,-2.3 2,-0.2 5,-0.2 0.913 112.0 52.0 -65.2 -44.5 66.8 17.6 51.5 43 68 A V H X>S+ 0 0 20 -4,-1.6 4,-3.2 1,-0.2 5,-0.7 0.903 110.0 48.7 -59.8 -42.7 63.8 16.6 53.6 44 69 A N H <5S+ 0 0 108 -4,-2.9 -1,-0.2 2,-0.2 -2,-0.2 0.914 110.5 50.3 -65.0 -43.2 63.9 19.8 55.6 45 70 A R H <5S+ 0 0 128 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.898 118.6 38.9 -61.8 -40.7 64.2 21.9 52.5 46 71 A M H <5S- 0 0 0 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.854 95.2-141.6 -77.7 -36.7 61.2 20.1 50.9 47 72 A G T <5S+ 0 0 2 -4,-3.2 10,-2.7 1,-0.3 2,-0.3 0.555 74.9 89.4 83.5 6.8 59.2 19.9 54.1 48 73 A V E < -F 56 0C 0 -5,-0.7 -1,-0.3 8,-0.2 8,-0.2 -0.992 68.0-144.2-136.8 144.1 58.1 16.5 53.0 49 74 A D E > > -F 55 0C 14 6,-1.9 5,-1.9 -2,-0.3 3,-1.0 -0.840 13.2-177.8-117.5 99.6 59.8 13.1 53.6 50 75 A P T 3 5S+ 0 0 10 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.682 89.3 50.7 -64.0 -17.0 59.6 10.5 50.8 51 76 A W T 3 5S+ 0 0 126 1,-0.2 2,-0.1 2,-0.1 -2,-0.0 0.638 106.1 52.0 -98.8 -13.0 61.4 8.1 53.0 52 77 A H T X 5S- 0 0 120 -3,-1.0 3,-0.8 3,-0.1 -1,-0.2 -0.411 129.4 -80.2-118.0 53.3 59.2 8.4 56.1 53 78 A N T 3 5S- 0 0 86 -3,-0.4 -2,-0.1 1,-0.2 472,-0.1 0.850 84.0 -64.0 54.6 39.4 55.8 7.8 54.5 54 79 A W T 3 - 0 0 52 -28,-1.7 3,-1.7 1,-0.2 4,-0.4 -0.068 51.4 -64.3 -61.1 166.7 54.1 31.7 56.8 62 87 A P T 3 S+ 0 0 123 0, 0.0 -1,-0.2 0, 0.0 -29,-0.1 -0.243 120.2 2.2 -56.6 139.3 55.9 35.0 57.8 63 88 A G T 3> S+ 0 0 65 1,-0.1 4,-0.5 -3,-0.1 3,-0.4 0.487 102.7 106.7 62.9 2.8 53.8 37.4 59.8 64 89 A K H <> + 0 0 40 -3,-1.7 4,-3.0 1,-0.2 5,-0.2 0.654 53.6 80.4 -86.2 -16.6 50.9 34.9 59.8 65 90 A E H > S+ 0 0 119 -4,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.811 93.2 56.1 -57.7 -25.6 51.3 33.9 63.5 66 91 A K H > S+ 0 0 155 -3,-0.4 4,-1.1 2,-0.2 -1,-0.2 0.945 107.1 44.7 -69.9 -49.6 49.4 37.2 64.0 67 92 A V H X S+ 0 0 13 -4,-0.5 4,-1.8 2,-0.2 -2,-0.2 0.896 112.8 54.5 -60.6 -40.5 46.5 36.0 61.8 68 93 A V H >X S+ 0 0 6 -4,-3.0 4,-2.2 1,-0.2 3,-0.6 0.958 108.9 44.5 -58.0 -56.6 46.6 32.7 63.5 69 94 A S H 3X S+ 0 0 62 -4,-2.3 4,-0.9 1,-0.2 -1,-0.2 0.698 113.3 55.0 -63.2 -18.1 46.3 34.0 67.1 70 95 A E H 3X S+ 0 0 80 -4,-1.1 4,-0.7 -3,-0.2 -1,-0.2 0.793 108.3 46.7 -84.6 -30.8 43.6 36.3 65.7 71 96 A L H X S+ 0 0 102 -4,-2.2 4,-2.1 1,-0.2 3,-0.5 0.940 107.6 45.7 -55.9 -52.0 41.7 31.2 67.4 73 98 A Q H 3X S+ 0 0 101 -4,-0.9 4,-0.5 1,-0.3 -1,-0.2 0.786 110.6 54.6 -64.6 -26.3 40.1 33.9 69.7 74 99 A L H 3< S+ 0 0 34 -4,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.807 109.2 49.8 -74.2 -27.5 37.5 34.5 67.1 75 100 A A H X< S+ 0 0 6 -4,-1.6 3,-1.9 -3,-0.5 -2,-0.2 0.858 102.1 58.3 -77.1 -38.2 36.8 30.8 67.2 76 101 A E H 3< S+ 0 0 155 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.685 108.5 49.1 -66.2 -15.4 36.5 30.6 71.0 77 102 A K T 3< S+ 0 0 119 -4,-0.5 -75,-0.4 -5,-0.2 2,-0.4 0.289 102.5 80.6-103.7 7.5 33.7 33.2 70.6 78 103 A A < - 0 0 9 -3,-1.9 -75,-0.2 -77,-0.2 -76,-0.1 -0.940 63.9-151.9-121.0 139.1 31.9 31.2 67.9 79 104 A D S S+ 0 0 120 -77,-1.2 2,-0.3 -2,-0.4 -76,-0.2 0.577 87.5 15.3 -80.2 -10.5 29.6 28.2 68.1 80 105 A H - 0 0 41 -78,-0.5 -76,-2.9 -5,-0.1 2,-0.5 -0.956 67.6-139.4-162.9 143.0 30.6 26.9 64.7 81 106 A I E -bc 4 109A 0 27,-4.1 29,-2.3 -2,-0.3 2,-0.5 -0.933 14.8-161.4-112.3 124.0 33.4 27.5 62.2 82 107 A Y E -bc 5 110A 33 -78,-3.7 -76,-3.1 -2,-0.5 2,-0.8 -0.909 6.2-155.1-106.8 124.3 32.7 27.7 58.5 83 108 A L E +bc 6 111A 0 27,-2.6 29,-1.2 -2,-0.5 -76,-0.1 -0.864 17.5 173.5 -99.0 105.6 35.5 27.2 56.0 84 109 A A + 0 0 0 -78,-2.8 -76,-0.3 -2,-0.8 3,-0.1 -0.324 21.8 147.8-107.8 46.4 34.3 29.0 52.9 85 110 A T - 0 0 2 1,-0.2 6,-0.1 -78,-0.2 7,-0.1 -0.249 62.4 -67.5 -72.1 170.8 37.6 28.7 50.9 86 111 A D - 0 0 11 1,-0.1 -1,-0.2 27,-0.1 9,-0.2 -0.192 49.7-112.7 -58.2 155.3 37.3 28.3 47.2 87 112 A L S S+ 0 0 7 27,-0.4 -1,-0.1 4,-0.1 28,-0.1 0.519 85.3 89.5 -71.1 -10.5 35.8 25.1 45.9 88 113 A D S > S- 0 0 11 1,-0.1 4,-1.9 4,-0.0 5,-0.1 -0.162 95.1 -92.9 -80.6-177.3 38.8 23.5 44.2 89 114 A R H > S+ 0 0 45 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.886 125.2 54.8 -62.8 -41.8 41.3 21.2 45.9 90 115 A E H > S+ 0 0 53 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.906 109.3 49.9 -57.0 -43.3 43.7 24.0 46.9 91 116 A G H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.899 109.5 50.0 -63.4 -41.3 40.7 25.6 48.6 92 117 A E H X S+ 0 0 4 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.919 111.0 49.8 -62.3 -42.9 40.0 22.3 50.4 93 118 A A H X S+ 0 0 3 -4,-3.0 4,-2.4 2,-0.2 -2,-0.2 0.888 110.0 49.9 -62.4 -41.1 43.6 22.1 51.5 94 119 A I H X S+ 0 0 7 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.894 109.2 52.0 -65.0 -39.5 43.4 25.7 52.7 95 120 A A H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.902 109.6 50.7 -61.9 -39.6 40.3 24.8 54.6 96 121 A W H X S+ 0 0 41 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.907 108.1 51.7 -63.6 -44.3 42.2 21.9 56.1 97 122 A H H X S+ 0 0 6 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.823 109.9 49.1 -63.8 -33.7 45.1 24.2 57.1 98 123 A L H X S+ 0 0 1 -4,-2.0 4,-2.4 2,-0.2 5,-0.3 0.910 112.1 48.3 -71.5 -42.0 42.7 26.6 58.9 99 124 A R H X S+ 0 0 33 -4,-2.1 4,-1.1 2,-0.2 -2,-0.2 0.794 115.1 46.4 -67.7 -29.2 41.0 23.7 60.7 100 125 A E H < S+ 0 0 84 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.943 114.6 44.6 -77.9 -50.3 44.3 22.3 61.7 101 126 A V H < S+ 0 0 25 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.860 118.4 42.5 -63.3 -40.2 45.9 25.6 62.9 102 127 A I H < S- 0 0 20 -4,-2.4 -1,-0.2 -5,-0.2 -3,-0.2 0.890 94.4-174.7 -75.2 -39.2 42.8 26.7 64.8 103 128 A G < + 0 0 25 -4,-1.1 -1,-0.1 -5,-0.3 2,-0.1 -0.301 25.9 119.4 77.4-163.5 42.2 23.3 66.3 104 129 A G S S- 0 0 57 -4,-0.1 2,-0.2 -2,-0.0 -1,-0.1 -0.364 74.5 -20.2 93.4-178.1 39.3 22.3 68.4 105 130 A D > - 0 0 116 1,-0.1 3,-2.4 -2,-0.1 4,-0.2 -0.418 53.3-135.0 -67.2 132.3 36.6 19.6 67.8 106 131 A D G > S+ 0 0 103 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.783 105.6 66.9 -56.7 -26.5 36.2 18.6 64.1 107 132 A A G 3 S+ 0 0 84 1,-0.3 -1,-0.3 -27,-0.0 -2,-0.1 0.679 87.2 67.6 -68.9 -17.8 32.5 18.9 64.7 108 133 A R G < S+ 0 0 53 -3,-2.4 -27,-4.1 -28,-0.1 2,-0.4 0.556 93.0 80.7 -78.0 -6.3 32.9 22.6 65.1 109 134 A Y E < +c 81 0A 9 -3,-1.6 2,-0.3 -4,-0.2 -27,-0.2 -0.857 51.9 176.7-112.3 137.7 33.9 22.8 61.4 110 135 A S E -c 82 0A 10 -29,-2.3 -27,-2.6 -2,-0.4 2,-0.6 -0.908 22.3-139.8-128.2 155.5 31.8 22.9 58.3 111 136 A R E -cD 83 130A 2 19,-4.4 19,-1.0 -2,-0.3 2,-0.3 -0.897 17.6-160.9-121.5 99.1 32.9 23.2 54.7 112 137 A V - 0 0 1 -29,-1.2 2,-0.4 -2,-0.6 14,-0.1 -0.634 5.3-159.2 -82.5 136.7 30.7 25.5 52.6 113 138 A V + 0 0 84 -2,-0.3 2,-0.3 12,-0.3 -27,-0.1 -0.956 21.1 153.9-119.4 129.6 30.9 25.1 48.8 114 139 A F - 0 0 10 -2,-0.4 -27,-0.4 11,-0.0 3,-0.1 -0.988 33.1-156.6-151.8 144.7 29.8 27.7 46.3 115 140 A N S S+ 0 0 32 -2,-0.3 179,-3.0 1,-0.2 2,-0.3 0.217 85.2 25.4-108.0 16.1 30.8 28.6 42.8 116 141 A E S S- 0 0 21 177,-0.3 2,-1.0 2,-0.1 -1,-0.2 -0.923 76.3-122.7-168.7 147.1 29.6 32.2 42.9 117 142 A I + 0 0 0 170,-0.5 2,-0.3 175,-0.4 224,-0.1 -0.690 60.1 128.8-103.6 82.7 29.2 34.8 45.7 118 143 A T S > S- 0 0 26 -2,-1.0 4,-2.1 1,-0.1 5,-0.2 -0.761 70.8 -99.9-123.7 170.5 25.5 35.8 45.4 119 144 A K H > S+ 0 0 125 -2,-0.3 4,-2.2 1,-0.2 3,-0.2 0.976 121.4 37.2 -54.6 -63.8 22.6 35.9 47.9 120 145 A N H > S+ 0 0 74 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.866 114.8 54.0 -59.5 -42.4 21.0 32.7 46.9 121 146 A A H > S+ 0 0 12 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.868 112.5 45.2 -63.5 -34.9 24.3 30.8 46.3 122 147 A I H X S+ 0 0 1 -4,-2.1 4,-1.9 -3,-0.2 -1,-0.2 0.865 112.8 51.0 -75.5 -35.3 25.5 31.7 49.8 123 148 A R H X S+ 0 0 118 -4,-2.2 4,-1.3 -5,-0.2 -2,-0.2 0.933 111.3 46.7 -66.0 -46.4 22.1 30.8 51.3 124 149 A Q H X S+ 0 0 102 -4,-2.9 4,-1.1 1,-0.2 -1,-0.2 0.849 112.2 53.1 -63.3 -34.6 22.1 27.4 49.6 125 150 A A H < S+ 0 0 8 -4,-1.4 -12,-0.3 -5,-0.3 -1,-0.2 0.843 115.9 36.7 -70.9 -36.0 25.7 26.9 50.7 126 151 A F H < S+ 0 0 13 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.524 110.1 62.0 -95.2 -6.0 25.0 27.6 54.4 127 152 A N H < S+ 0 0 123 -4,-1.3 -2,-0.2 1,-0.2 -3,-0.2 0.766 119.3 27.2 -85.2 -29.1 21.6 25.9 54.4 128 153 A K S < S- 0 0 183 -4,-1.1 -1,-0.2 -5,-0.2 -2,-0.1 -0.514 87.7-173.8-129.0 61.0 23.3 22.6 53.5 129 154 A P - 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0 0 35 -5,-2.2 3,-1.0 3,-0.0 -1,-0.2 -0.857 53.7-105.3-175.0 140.5 74.2 24.8 34.9 164 189 A R T 3 S+ 0 0 176 -5,-0.3 3,-0.1 -2,-0.3 -9,-0.0 -0.311 100.1 40.2 -70.1 156.2 73.4 26.0 38.4 165 190 A G T 3 S+ 0 0 67 1,-0.3 -1,-0.2 -10,-0.1 2,-0.1 0.190 84.0 130.5 91.8 -18.1 70.3 28.1 39.0 166 191 A L < - 0 0 21 -3,-1.0 -1,-0.3 -11,-0.2 2,-0.3 -0.346 44.1-147.4 -71.0 149.7 68.2 25.9 36.6 167 192 A S - 0 0 37 304,-0.2 2,-0.4 -3,-0.1 -16,-0.1 -0.807 7.3-153.7-119.0 160.4 64.9 24.6 37.7 168 193 A A - 0 0 6 -2,-0.3 2,-0.4 -17,-0.2 -13,-0.2 -0.989 9.3-169.3-132.2 140.0 62.8 21.4 37.1 169 194 A G > - 0 0 5 -2,-0.4 4,-3.3 1,-0.2 5,-0.4 -0.992 25.5-136.7-135.9 128.9 59.1 21.1 37.2 170 195 A R T 4 S+ 0 0 13 -2,-0.4 4,-0.5 -23,-0.3 -1,-0.2 0.937 111.6 12.7 -42.5 -62.8 57.0 18.0 37.1 171 196 A V T > S+ 0 0 7 2,-0.2 4,-2.1 1,-0.1 3,-0.2 0.766 123.4 66.2 -89.2 -26.0 54.5 19.5 34.8 172 197 A Q H > S+ 0 0 37 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.881 99.8 51.7 -63.0 -37.7 56.6 22.6 33.9 173 198 A S H X S+ 0 0 8 -4,-3.3 4,-2.1 1,-0.2 -1,-0.2 0.816 111.6 47.0 -68.1 -30.7 59.2 20.4 32.1 174 199 A V H > S+ 0 0 0 -4,-0.5 4,-1.7 -5,-0.4 -1,-0.2 0.813 110.5 51.9 -79.7 -32.1 56.5 18.8 30.0 175 200 A A H X S+ 0 0 0 -4,-2.1 4,-1.6 2,-0.2 3,-0.3 0.961 111.7 47.5 -66.0 -50.2 54.9 22.1 29.2 176 201 A V H >X S+ 0 0 4 -4,-2.5 4,-3.0 1,-0.2 3,-0.5 0.943 105.1 59.9 -54.3 -50.7 58.3 23.3 28.1 177 202 A R H 3X S+ 0 0 44 -4,-2.1 4,-3.0 1,-0.3 5,-0.3 0.896 102.6 52.8 -46.1 -46.4 58.8 20.1 26.1 178 203 A L H 3X S+ 0 0 5 -4,-1.7 4,-2.2 -3,-0.3 -1,-0.3 0.917 111.6 45.4 -56.7 -43.9 55.7 21.0 24.0 179 204 A V H - 0 0 1 4,-3.0 3,-1.6 -2,-0.5 220,-0.1 -0.128 42.6 -88.7 -65.7 169.8 27.1 36.7 -15.5 204 229 A P T 3 S+ 0 0 83 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.903 130.5 51.2 -48.8 -44.6 24.7 37.0 -18.4 205 230 A S T 3 S- 0 0 87 211,-0.2 -2,-0.1 1,-0.1 211,-0.1 -0.137 125.4 -99.3 -88.3 39.9 23.4 40.2 -17.0 206 231 A G S < S+ 0 0 52 -3,-1.6 2,-0.2 -2,-0.5 -1,-0.1 0.482 73.3 147.0 60.7 7.1 26.8 41.8 -16.5 207 232 A E - 0 0 68 209,-0.2 -4,-3.0 1,-0.1 2,-0.3 -0.496 50.6-113.2 -77.2 144.2 27.2 41.0 -12.8 208 233 A A E -H 202 0D 83 -6,-0.2 2,-0.4 -2,-0.2 -6,-0.2 -0.600 33.0-175.2 -80.6 132.5 30.7 40.3 -11.5 209 234 A L E -H 201 0D 5 -8,-3.4 -8,-3.1 -2,-0.3 2,-0.5 -0.995 12.2-150.8-131.1 129.0 31.4 36.8 -10.2 210 235 A A E +H 200 0D 74 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.858 20.2 176.9-103.0 130.5 34.7 35.7 -8.5 211 236 A L E -H 199 0D 4 -12,-2.8 -12,-3.7 -2,-0.5 2,-0.4 -0.942 21.1-150.8-132.2 152.3 35.8 32.1 -8.9 212 237 A Q E -HI 198 393D 90 181,-2.0 181,-2.6 -2,-0.3 -14,-0.2 -0.988 30.8-115.9-121.6 131.6 38.8 30.1 -7.8 213 238 A V E + I 0 392D 12 -16,-2.8 -16,-0.3 -2,-0.4 179,-0.3 -0.445 39.7 166.0 -65.1 137.2 39.9 27.1 -9.9 214 239 A T E + 0 0 31 177,-3.0 7,-3.1 1,-0.3 2,-0.3 0.626 57.4 33.7-122.9 -34.3 39.5 23.9 -8.0 215 240 A H E +JI 220 391D 44 176,-2.0 176,-2.5 5,-0.3 2,-0.4 -0.955 44.9 179.6-133.6 151.0 39.8 21.1 -10.5 216 241 A Q E > S-JI 219 390D 48 3,-2.2 3,-1.7 -2,-0.3 174,-0.2 -0.960 89.9 -2.0-143.6 120.3 41.5 20.4 -13.8 217 242 A N T 3 S- 0 0 85 172,-3.2 173,-0.1 -2,-0.4 172,-0.1 0.846 128.3 -67.3 63.4 31.4 40.9 17.0 -15.4 218 243 A D T 3 S+ 0 0 119 171,-0.5 -1,-0.3 1,-0.2 172,-0.1 0.630 115.0 113.9 63.4 15.1 38.7 16.3 -12.4 219 244 A K E < S-J 216 0D 140 -3,-1.7 -3,-2.2 1,-0.1 -1,-0.2 -0.891 83.5 -83.6-115.2 145.9 41.8 16.3 -10.2 220 245 A P E -J 215 0D 101 0, 0.0 2,-1.0 0, 0.0 -5,-0.3 -0.201 44.4-123.5 -48.9 129.5 42.5 18.9 -7.5 221 246 A F + 0 0 20 -7,-3.1 -24,-0.1 170,-0.1 -6,-0.1 -0.681 52.7 145.8 -82.1 102.5 44.1 21.9 -9.1 222 247 A R - 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0 0 226 184,-0.1 148,-0.7 182,-0.0 2,-0.4 -0.845 32.1-144.4 -93.7 130.2 34.0 28.7 -22.4 241 266 A Y E +KL 387 423D 8 182,-0.8 182,-2.5 -2,-0.5 2,-0.3 -0.785 29.0 153.4-101.6 140.5 32.6 29.3 -19.0 242 267 A S E -KL 386 422D 46 144,-1.5 144,-2.7 -2,-0.4 2,-0.9 -0.988 50.4 -95.5-157.9 154.2 29.2 28.2 -17.7 243 268 A V E -K 385 0D 2 178,-2.2 177,-2.4 -2,-0.3 142,-0.3 -0.645 31.3-172.8 -77.6 107.8 27.5 27.3 -14.4 244 269 A L E - 0 0 90 140,-1.5 2,-0.3 -2,-0.9 141,-0.2 0.875 69.5 -13.9 -67.6 -36.3 27.8 23.5 -14.2 245 270 A E E -K 384 0D 93 139,-1.8 139,-2.5 -3,-0.1 2,-0.4 -0.951 53.5-145.6-169.0 145.9 25.6 23.6 -11.1 246 271 A R E -K 383 0D 77 -2,-0.3 2,-0.4 137,-0.2 137,-0.2 -0.934 14.6-169.8-116.1 138.8 24.0 25.8 -8.4 247 272 A E E -K 382 0D 84 135,-0.8 135,-1.8 -2,-0.4 2,-0.6 -0.932 3.3-172.8-134.2 110.0 23.5 24.6 -4.8 248 273 A D E +K 381 0D 103 -2,-0.4 133,-0.2 133,-0.2 -2,-0.0 -0.901 14.8 172.8-104.3 114.9 21.4 26.6 -2.3 249 274 A K E -K 380 0D 87 131,-3.0 131,-3.1 -2,-0.6 2,-0.6 -0.976 32.7-128.6-127.6 134.3 21.6 25.2 1.2 250 275 A P E +K 379 0D 109 0, 0.0 129,-0.2 0, 0.0 2,-0.2 -0.687 38.5 179.4 -79.1 118.8 20.2 26.6 4.4 251 276 A T E -K 378 0D 36 127,-2.8 127,-2.1 -2,-0.6 2,-0.3 -0.629 11.6-158.7-112.9 175.7 23.1 26.5 6.9 252 277 A T E -K 377 0D 85 125,-0.2 2,-0.4 -2,-0.2 125,-0.2 -0.965 11.4-147.2-149.1 162.0 23.4 27.5 10.5 253 278 A S E -K 376 0D 28 123,-1.6 123,-2.6 -2,-0.3 151,-0.2 -0.997 19.1-150.9-133.8 126.4 26.1 28.5 13.0 254 279 A K - 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0 0 7 -2,-0.4 4,-2.8 -3,-0.1 5,-0.2 -0.418 29.5-102.4 -83.1 166.1 47.6 36.9 28.6 276 301 A V H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.908 121.3 49.5 -56.6 -46.9 46.8 34.0 30.8 277 302 A K H > S+ 0 0 132 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.938 113.6 47.7 -58.2 -45.9 48.0 35.7 34.0 278 303 A K H > S+ 0 0 74 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.916 113.4 46.9 -61.8 -45.3 46.0 38.8 33.2 279 304 A T H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.925 115.3 44.8 -64.3 -46.2 42.8 36.9 32.4 280 305 A M H X S+ 0 0 20 -4,-2.8 4,-2.3 -5,-0.2 -1,-0.2 0.821 111.6 52.6 -68.5 -32.4 43.0 34.8 35.5 281 306 A M H X S+ 0 0 82 -4,-2.2 4,-2.0 -5,-0.3 -1,-0.2 0.933 115.1 41.6 -69.6 -42.4 43.9 37.7 37.8 282 307 A M H X S+ 0 0 2 -4,-2.2 4,-2.8 -5,-0.2 -2,-0.2 0.871 111.7 55.7 -71.9 -34.5 40.9 39.6 36.5 283 308 A A H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 5,-0.2 0.959 108.6 47.6 -61.9 -47.6 38.7 36.5 36.5 284 309 A Q H X S+ 0 0 76 -4,-2.3 4,-3.4 1,-0.2 5,-0.3 0.935 110.2 53.1 -56.8 -47.6 39.5 36.1 40.2 285 310 A R H X S+ 0 0 95 -4,-2.0 4,-1.3 1,-0.2 -1,-0.2 0.937 112.2 44.9 -51.6 -52.4 38.8 39.8 40.8 286 311 A L H <>S+ 0 0 0 -4,-2.8 5,-3.1 2,-0.2 6,-0.7 0.905 115.1 47.7 -60.9 -43.3 35.3 39.4 39.2 287 312 A Y H ><5S+ 0 0 0 -4,-2.9 3,-1.7 4,-0.2 -170,-0.5 0.932 111.4 49.2 -64.4 -47.6 34.6 36.2 41.0 288 313 A E H 3<5S+ 0 0 14 -4,-3.4 -273,-0.3 1,-0.3 -1,-0.2 0.709 107.5 55.0 -66.9 -20.8 35.6 37.5 44.4 289 314 A A T 3<5S- 0 0 21 -4,-1.3 -1,-0.3 -5,-0.3 -2,-0.2 0.311 120.9-112.1 -92.0 6.2 33.5 40.6 43.9 290 315 A G T < 5S+ 0 0 9 -3,-1.7 -3,-0.2 2,-0.2 -2,-0.1 0.716 85.5 118.3 72.3 24.5 30.5 38.2 43.3 291 316 A Y S - 0 0 37 -2,-0.4 4,-2.7 1,-0.1 5,-0.2 -0.261 27.4-113.6 -63.7 156.1 22.4 25.6 36.7 304 329 A Q H > S+ 0 0 147 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.858 119.0 50.9 -60.2 -37.9 18.7 25.8 36.0 305 330 A D H > S+ 0 0 103 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.929 110.3 50.1 -65.6 -42.7 18.4 29.2 37.7 306 331 A A H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.930 114.2 44.4 -59.6 -46.9 21.3 30.4 35.5 307 332 A V H X S+ 0 0 14 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.897 115.1 46.8 -66.2 -42.4 19.6 29.1 32.4 308 333 A N H X S+ 0 0 76 -4,-2.8 4,-1.5 2,-0.2 -1,-0.2 0.851 111.7 53.0 -69.4 -33.3 16.1 30.5 33.3 309 334 A M H X S+ 0 0 51 -4,-2.6 4,-1.9 -5,-0.2 3,-0.4 0.980 112.9 41.4 -64.4 -55.3 17.6 33.8 34.2 310 335 A V H X S+ 0 0 0 -4,-2.3 4,-3.2 1,-0.2 5,-0.2 0.870 111.5 56.0 -62.6 -36.7 19.4 34.3 30.9 311 336 A R H X S+ 0 0 32 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.858 106.6 51.7 -63.5 -32.4 16.5 33.0 28.9 312 337 A G H X S+ 0 0 31 -4,-1.5 4,-2.1 -3,-0.4 -1,-0.2 0.908 110.7 48.6 -68.3 -39.4 14.4 35.7 30.6 313 338 A Y H X S+ 0 0 32 -4,-1.9 4,-3.0 2,-0.2 5,-0.3 0.944 112.4 46.7 -64.0 -49.1 17.0 38.2 29.6 314 339 A I H X>S+ 0 0 0 -4,-3.2 5,-2.4 1,-0.2 4,-2.3 0.893 112.1 51.7 -60.1 -41.6 17.1 36.9 25.9 315 340 A S H <5S+ 0 0 49 -4,-2.3 -1,-0.2 3,-0.2 -2,-0.2 0.897 117.6 36.6 -63.5 -42.4 13.3 36.9 25.8 316 341 A D H <5S+ 0 0 133 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.872 127.2 35.2 -79.1 -38.2 12.9 40.5 27.0 317 342 A N H <5S+ 0 0 82 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.625 135.6 14.2 -95.2 -14.1 15.9 42.0 25.3 318 343 A F T <5S- 0 0 55 -4,-2.3 -3,-0.2 -5,-0.3 3,-0.2 0.622 100.4-126.7-128.7 -40.8 16.0 40.1 22.0 319 344 A G >>< - 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0 0 181 -2,-0.3 -2,-0.1 0, 0.0 0, 0.0 -0.779 24.7-151.0-128.9 84.6 81.5 20.3 24.3 557 593 A V - 0 0 81 -2,-0.4 -2,-0.0 1,-0.1 0, 0.0 -0.269 13.3-126.3 -60.0 139.6 84.8 18.5 24.6 558 594 A L - 0 0 121 1,-0.1 -1,-0.1 0, 0.0 0, 0.0 0.287 43.8 -73.8 -67.1-161.8 87.6 19.6 22.2 559 595 A T 0 0 157 1,-0.0 -1,-0.1 0, 0.0 -2,-0.1 0.797 360.0 360.0 -69.8 -29.5 89.7 17.4 19.9 560 596 A S 0 0 121 0, 0.0 -3,-0.1 0, 0.0 -1,-0.0 0.758 360.0 360.0-113.9 360.0 91.5 16.0 22.9