==== 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 1CY2 . 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) . 26941.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 383 68.8 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 . 75 13.5 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 . 199 35.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.0 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 1 0 0 2 1 1 1 0 1 4 2 1 1 1 0 0 1 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 . 4 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 85 0, 0.0 80,-0.2 0, 0.0 79,-0.1 0.000 360.0 360.0 360.0 31.2 27.3 32.8 70.2 2 3 A K - 0 0 108 77,-0.3 79,-1.0 78,-0.1 80,-0.4 -0.337 360.0-111.1 -75.0 157.5 27.7 33.9 66.6 3 4 A A E -a 24 0A 13 20,-3.5 22,-2.1 77,-0.2 2,-0.4 -0.691 26.4-134.1 -89.9 140.4 29.1 31.7 63.9 4 5 A L E -ab 25 83A 2 78,-2.4 80,-3.3 -2,-0.3 2,-0.5 -0.780 15.8-164.3 -96.9 138.8 32.5 32.4 62.4 5 6 A V E -ab 26 84A 0 20,-2.6 22,-3.3 -2,-0.4 2,-0.4 -0.982 4.2-163.7-125.1 121.3 33.1 32.4 58.6 6 7 A I E +ab 27 85A 0 78,-3.2 80,-3.2 -2,-0.5 2,-0.2 -0.881 12.9 168.5-109.1 134.9 36.6 32.2 57.2 7 8 A V E -a 28 0A 0 20,-2.0 22,-2.4 -2,-0.4 23,-0.2 -0.745 39.6-116.1-128.3 177.0 37.5 33.1 53.6 8 9 A E S S+ 0 0 23 78,-0.3 23,-1.6 -2,-0.2 20,-0.1 0.520 86.8 37.6-100.8 -3.4 40.9 33.6 52.1 9 10 A S S > S- 0 0 18 21,-0.2 4,-2.5 1,-0.1 5,-0.2 -0.998 70.1-125.1-147.5 150.7 40.8 37.2 51.0 10 11 A P H > S+ 0 0 88 0, 0.0 4,-3.2 0, 0.0 5,-0.2 0.898 112.1 56.6 -57.8 -40.2 39.5 40.6 52.2 11 12 A A H > S+ 0 0 31 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.950 109.2 43.5 -56.8 -54.0 37.7 41.1 48.9 12 13 A K H > S+ 0 0 0 1,-0.2 4,-3.6 2,-0.2 5,-0.4 0.924 113.4 53.4 -57.2 -45.4 35.8 37.8 49.2 13 14 A A H X S+ 0 0 14 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.950 108.3 50.1 -53.8 -52.1 35.1 38.7 52.9 14 15 A K H X S+ 0 0 118 -4,-3.2 4,-0.8 1,-0.2 -2,-0.2 0.957 117.3 39.6 -50.5 -59.0 33.7 42.0 51.8 15 16 A T H >< S+ 0 0 4 -4,-2.5 3,-1.2 275,-0.3 4,-0.4 0.936 116.3 47.3 -59.8 -53.0 31.4 40.5 49.3 16 17 A I H >< S+ 0 0 0 -4,-3.6 3,-1.4 1,-0.3 4,-0.3 0.828 103.3 65.7 -60.6 -30.7 30.3 37.4 51.2 17 18 A N H >< S+ 0 0 83 -4,-2.4 3,-0.9 -5,-0.4 -1,-0.3 0.777 89.6 65.3 -62.3 -28.6 29.6 39.6 54.2 18 19 A K T << S+ 0 0 132 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.731 107.9 41.1 -65.6 -22.9 26.8 41.4 52.4 19 20 A Y T < S+ 0 0 65 -3,-1.4 2,-0.5 -4,-0.4 -1,-0.2 0.339 96.9 89.1-109.3 4.4 24.9 38.1 52.3 20 21 A L S < S- 0 0 17 -3,-0.9 6,-0.1 -4,-0.3 101,-0.0 -0.915 72.1-129.6-109.3 126.7 25.6 36.8 55.8 21 22 A G > - 0 0 46 -2,-0.5 3,-1.5 1,-0.1 -1,-0.1 0.159 37.3 -87.9 -59.1-177.8 23.3 37.8 58.7 22 23 A S T 3 S+ 0 0 105 1,-0.3 -1,-0.1 3,-0.1 -20,-0.0 0.727 121.2 74.6 -67.3 -21.4 24.3 39.2 62.0 23 24 A D T 3 S+ 0 0 115 -21,-0.1 -20,-3.5 2,-0.0 2,-0.3 0.703 92.0 70.7 -63.6 -18.4 24.7 35.6 63.3 24 25 A Y E < -a 3 0A 57 -3,-1.5 2,-0.5 -22,-0.2 -20,-0.2 -0.793 60.5-163.9-108.7 146.6 27.9 35.4 61.2 25 26 A V E -a 4 0A 43 -22,-2.1 -20,-2.6 -2,-0.3 2,-0.4 -0.931 18.1-153.8-125.8 102.6 31.3 37.1 61.6 26 27 A V E +a 5 0A 21 -2,-0.5 2,-0.4 -22,-0.2 -20,-0.2 -0.632 16.9 177.2 -83.1 131.5 33.3 36.9 58.4 27 28 A K E -a 6 0A 50 -22,-3.3 -20,-2.0 -2,-0.4 2,-0.3 -0.998 22.5-135.1-137.0 138.3 37.1 37.0 58.6 28 29 A S E -a 7 0A 7 -2,-0.4 -20,-0.2 -22,-0.2 -22,-0.1 -0.718 3.3-151.7 -91.8 138.3 39.8 36.7 56.0 29 30 A S - 0 0 0 -22,-2.4 -21,-0.2 -2,-0.3 4,-0.2 0.667 32.0-141.1 -80.1 -16.3 42.8 34.5 56.6 30 31 A V - 0 0 62 -23,-0.2 3,-0.3 2,-0.1 -21,-0.2 0.985 66.0 -11.6 53.1 74.4 44.8 36.8 54.3 31 32 A G S S- 0 0 31 -23,-1.6 -2,-0.1 1,-0.2 3,-0.1 -0.529 108.7 -50.4 103.5-172.0 46.8 34.2 52.5 32 33 A H - 0 0 65 -2,-0.2 2,-3.8 1,-0.2 -1,-0.2 0.584 55.2-157.0 -80.7 -11.0 47.5 30.5 53.0 33 34 A I S S+ 0 0 1 -3,-0.3 30,-2.4 -4,-0.2 2,-0.3 -0.214 72.8 29.6 66.5 -56.9 48.4 30.9 56.7 34 35 A R E +E 62 0B 42 -2,-3.8 2,-0.3 28,-0.3 28,-0.2 -0.970 69.2 129.2-136.0 150.7 50.3 27.6 56.6 35 36 A D E -E 61 0B 28 26,-2.4 26,-3.1 -2,-0.3 14,-0.0 -0.945 57.1 -47.9-173.6-172.3 52.3 25.7 53.9 36 37 A L 0 0 10 -2,-0.3 13,-0.1 24,-0.2 24,-0.1 -0.293 360.0 360.0 -72.9 162.5 55.6 23.9 53.2 37 38 A P 0 0 56 0, 0.0 -1,-0.1 0, 0.0 26,-0.0 0.049 360.0 360.0 -64.1 360.0 58.9 25.7 54.0 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 62 A D 0 0 162 0, 0.0 2,-0.2 0, 0.0 14,-0.0 0.000 360.0 360.0 360.0 47.1 68.4 7.3 50.1 40 63 A E - 0 0 64 13,-0.1 2,-0.5 11,-0.0 3,-0.1 -0.511 360.0-159.5 -87.0 150.8 67.2 10.2 52.3 41 64 A R >> - 0 0 155 -2,-0.2 4,-2.7 1,-0.1 3,-0.9 -0.961 13.5-148.6-128.4 109.2 69.1 13.4 53.2 42 65 A G H 3> S+ 0 0 27 -2,-0.5 4,-2.1 1,-0.3 -1,-0.1 0.836 102.3 51.2 -44.6 -37.9 67.8 15.1 56.3 43 66 A A H 3> S+ 0 0 40 2,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.867 108.9 49.2 -69.5 -38.7 68.8 18.4 54.7 44 67 A L H <> S+ 0 0 19 -3,-0.9 4,-2.9 2,-0.2 5,-0.2 0.959 112.7 48.0 -64.0 -50.6 66.9 17.6 51.5 45 68 A V H X>S+ 0 0 16 -4,-2.7 4,-3.4 1,-0.2 5,-0.6 0.886 110.2 53.3 -55.9 -42.1 63.8 16.6 53.6 46 69 A N H <5S+ 0 0 117 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.914 110.9 45.2 -61.0 -45.5 64.2 19.8 55.6 47 70 A R H <5S+ 0 0 124 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.927 118.4 43.2 -65.7 -44.6 64.2 22.0 52.5 48 71 A M H <5S- 0 0 0 -4,-2.9 -2,-0.2 2,-0.2 -1,-0.2 0.919 93.5-142.1 -68.2 -45.0 61.3 20.1 50.9 49 72 A G T <5S+ 0 0 4 -4,-3.4 10,-3.1 1,-0.3 2,-0.3 0.572 73.8 85.2 90.3 10.0 59.2 19.9 54.1 50 73 A V E < -F 58 0C 0 -5,-0.6 -1,-0.3 8,-0.3 8,-0.2 -0.992 69.0-141.6-143.0 144.1 58.0 16.4 53.1 51 74 A D E > > +F 57 0C 11 6,-2.0 5,-2.3 -2,-0.3 3,-1.2 -0.827 15.6 179.6-116.2 97.2 59.7 13.1 53.7 52 75 A P T 3 5S+ 0 0 8 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.796 89.1 50.0 -61.5 -28.7 59.4 10.5 50.8 53 76 A W T 3 5S+ 0 0 63 1,-0.2 -13,-0.1 2,-0.1 -2,-0.0 0.547 109.0 51.9 -88.9 -8.3 61.4 8.0 52.9 54 77 A H T X 5S- 0 0 97 -3,-1.2 3,-1.3 3,-0.1 -1,-0.2 -0.441 128.9 -83.2-124.5 56.3 59.3 8.4 56.0 55 78 A N T 3 5S- 0 0 85 -3,-0.5 -2,-0.1 1,-0.3 3,-0.1 0.777 82.6 -63.6 49.6 36.4 55.8 7.8 54.5 56 79 A W T 3 - 0 0 55 -30,-2.4 3,-1.6 -2,-0.3 4,-0.3 -0.248 48.6 -71.7 -66.3 157.2 53.9 31.7 56.6 64 87 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.2 0, 0.0 -31,-0.1 -0.145 117.9 6.5 -50.9 139.5 55.8 34.9 57.7 65 88 A G T 3 S+ 0 0 69 -3,-0.1 4,-0.3 1,-0.1 -2,-0.1 0.736 100.8 108.5 58.2 24.3 53.7 37.5 59.6 66 89 A K <> + 0 0 35 -3,-1.6 4,-2.3 2,-0.1 -1,-0.1 0.522 52.1 80.5-105.3 -10.6 50.8 35.0 59.7 67 90 A E H > S+ 0 0 105 -4,-0.3 4,-2.4 1,-0.2 5,-0.2 0.805 89.2 58.1 -66.6 -27.0 51.0 34.2 63.4 68 91 A K H > S+ 0 0 155 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.932 108.7 43.4 -66.7 -46.0 49.1 37.4 64.1 69 92 A V H > S+ 0 0 11 -4,-0.3 4,-2.1 2,-0.2 -2,-0.2 0.871 110.7 57.8 -66.3 -36.9 46.2 36.2 61.9 70 93 A V H X S+ 0 0 4 -4,-2.3 4,-2.4 1,-0.2 3,-0.4 0.963 109.4 42.2 -56.7 -55.1 46.5 32.8 63.5 71 94 A S H X S+ 0 0 66 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.699 111.3 58.9 -66.1 -19.3 46.0 34.2 67.0 72 95 A E H X S+ 0 0 75 -4,-1.0 4,-1.3 -5,-0.2 -1,-0.2 0.859 109.2 42.7 -76.3 -36.4 43.2 36.4 65.6 73 96 A L H X S+ 0 0 2 -4,-2.1 4,-2.3 -3,-0.4 -2,-0.2 0.919 111.5 51.8 -75.4 -46.7 41.3 33.4 64.4 74 97 A K H X S+ 0 0 100 -4,-2.4 4,-1.9 1,-0.2 5,-0.2 0.931 110.6 51.5 -53.7 -47.0 41.7 31.2 67.5 75 98 A Q H X S+ 0 0 103 -4,-1.3 4,-0.9 1,-0.2 -1,-0.2 0.884 114.6 40.7 -57.2 -44.4 40.5 34.2 69.5 76 99 A L H X S+ 0 0 42 -4,-1.3 4,-0.6 1,-0.2 -1,-0.2 0.719 108.5 65.2 -78.0 -21.2 37.4 34.6 67.3 77 100 A A H >< S+ 0 0 6 -4,-2.3 3,-0.7 1,-0.2 -2,-0.2 0.900 98.8 50.1 -67.7 -43.6 37.0 30.8 67.2 78 101 A E H 3< S+ 0 0 148 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.892 108.2 53.2 -63.0 -40.3 36.3 30.5 70.9 79 102 A K H 3< S+ 0 0 118 -4,-0.9 -77,-0.3 -5,-0.2 2,-0.3 0.655 101.4 78.2 -69.7 -15.7 33.6 33.2 70.8 80 103 A A << - 0 0 6 -3,-0.7 -77,-0.2 -4,-0.6 3,-0.1 -0.768 65.8-153.7-101.0 142.7 31.9 31.3 67.9 81 104 A D S S+ 0 0 108 -79,-1.0 2,-0.3 -2,-0.3 -78,-0.2 0.747 85.6 18.7 -81.0 -25.5 29.7 28.2 68.3 82 105 A H - 0 0 40 -80,-0.4 -78,-2.4 2,-0.0 2,-0.5 -0.997 69.3-141.2-148.3 141.7 30.6 26.9 64.8 83 106 A I E -bc 4 111A 0 27,-3.8 29,-2.3 -2,-0.3 2,-0.6 -0.903 11.0-159.9-109.3 127.4 33.3 27.6 62.3 84 107 A Y E -bc 5 112A 34 -80,-3.3 -78,-3.2 -2,-0.5 2,-1.0 -0.915 5.7-155.0-108.9 115.7 32.5 27.9 58.6 85 108 A L E +bc 6 113A 1 27,-2.8 29,-1.7 -2,-0.6 2,-0.2 -0.794 17.0 176.2 -89.7 104.7 35.5 27.4 56.2 86 109 A A + 0 0 0 -80,-3.2 -78,-0.3 -2,-1.0 -1,-0.1 -0.364 22.3 144.6-107.4 50.7 34.3 29.2 53.1 87 110 A T - 0 0 1 -2,-0.2 6,-0.1 -80,-0.2 7,-0.1 -0.279 62.8 -65.8 -77.8 173.0 37.5 28.8 51.0 88 111 A D - 0 0 9 1,-0.1 -1,-0.2 27,-0.1 9,-0.2 -0.244 48.7-110.7 -63.6 151.3 37.2 28.4 47.3 89 112 A L S S+ 0 0 9 27,-0.5 -1,-0.1 4,-0.1 28,-0.1 0.566 86.6 90.0 -59.8 -14.0 35.5 25.2 45.9 90 113 A D S > S- 0 0 14 1,-0.1 4,-2.1 4,-0.0 5,-0.1 -0.193 93.0 -95.9 -82.0 177.1 38.6 23.6 44.4 91 114 A R H > S+ 0 0 39 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.898 125.3 51.3 -56.2 -47.0 41.2 21.3 46.0 92 115 A E H > S+ 0 0 60 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.912 110.7 50.2 -57.8 -41.8 43.6 24.0 46.9 93 116 A G H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.881 109.9 51.4 -63.2 -35.9 40.6 25.7 48.5 94 117 A E H X S+ 0 0 3 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.889 110.2 47.9 -66.7 -40.1 39.9 22.5 50.3 95 118 A A H X S+ 0 0 4 -4,-2.7 4,-2.9 2,-0.2 -2,-0.2 0.865 109.1 52.8 -69.3 -38.8 43.5 22.2 51.5 96 119 A I H X S+ 0 0 7 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.918 109.1 50.3 -62.2 -42.9 43.5 25.8 52.8 97 120 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.912 109.9 51.6 -60.4 -41.7 40.3 25.0 54.7 98 121 A W H X S+ 0 0 40 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.950 109.6 48.3 -59.4 -51.8 42.2 22.0 56.1 99 122 A H H X S+ 0 0 6 -4,-2.9 4,-2.4 1,-0.2 5,-0.2 0.888 109.2 53.1 -57.6 -42.5 45.1 24.0 57.2 100 123 A L H X S+ 0 0 1 -4,-2.6 4,-2.6 1,-0.2 5,-0.3 0.922 110.0 49.2 -60.2 -42.3 42.9 26.6 58.9 101 124 A R H X S+ 0 0 39 -4,-2.2 4,-1.0 1,-0.2 -2,-0.2 0.884 109.7 50.3 -65.6 -38.6 41.2 23.8 60.8 102 125 A E H < S+ 0 0 76 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.940 116.0 42.4 -64.1 -47.1 44.5 22.3 62.0 103 126 A V H < S+ 0 0 25 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.989 116.8 44.0 -62.5 -63.0 45.8 25.6 63.2 104 127 A I H < S- 0 0 12 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.713 98.7-175.0 -57.0 -17.5 42.6 26.9 64.8 105 128 A G < + 0 0 24 -4,-1.0 2,-0.2 -5,-0.3 -2,-0.1 0.147 25.0 115.3 48.0-170.6 42.3 23.3 66.2 106 129 A G S S- 0 0 57 -4,-0.1 2,-0.2 -3,-0.1 -1,-0.1 -0.550 72.0 -22.8 106.4-174.7 39.3 22.2 68.2 107 130 A D > - 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0 0 7 -2,-0.2 4,-3.0 -3,-0.1 5,-0.2 -0.405 24.9-108.8 -78.7 159.4 47.5 37.4 28.7 278 301 A V H > S+ 0 0 1 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.889 119.2 46.3 -53.9 -45.5 46.7 34.3 30.7 279 302 A K H > S+ 0 0 116 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.925 113.4 49.0 -64.6 -45.7 47.8 35.8 34.0 280 303 A K H > S+ 0 0 63 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.937 112.2 49.3 -59.2 -46.9 45.9 39.1 33.4 281 304 A T H X S+ 0 0 0 -4,-3.0 4,-3.3 1,-0.2 -2,-0.2 0.939 114.0 43.5 -58.6 -51.7 42.8 37.1 32.5 282 305 A M H X S+ 0 0 20 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.791 113.2 52.8 -67.1 -29.4 42.9 34.9 35.6 283 306 A M H X S+ 0 0 97 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.948 115.8 39.2 -71.6 -46.1 43.8 37.8 37.8 284 307 A M H X S+ 0 0 2 -4,-2.8 4,-2.7 2,-0.2 5,-0.2 0.920 113.5 55.0 -69.1 -40.7 40.8 39.8 36.6 285 308 A A H X S+ 0 0 0 -4,-3.3 4,-2.4 -5,-0.3 -1,-0.2 0.953 108.7 50.8 -55.7 -45.8 38.6 36.8 36.5 286 309 A Q H X S+ 0 0 67 -4,-2.0 4,-2.9 1,-0.2 5,-0.2 0.917 109.4 47.9 -57.9 -48.5 39.5 36.3 40.1 287 310 A R H X S+ 0 0 57 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.881 111.3 51.9 -61.0 -37.7 38.6 39.8 41.2 288 311 A L H <>S+ 0 0 0 -4,-2.7 5,-2.7 2,-0.2 6,-0.8 0.904 112.0 46.8 -64.9 -39.6 35.3 39.5 39.3 289 312 A Y H ><5S+ 0 0 0 -4,-2.4 3,-1.5 -5,-0.2 -170,-0.4 0.930 112.7 47.8 -67.8 -45.6 34.5 36.3 41.1 290 313 A E H 3<5S+ 0 0 14 -4,-2.9 -275,-0.3 1,-0.3 -1,-0.2 0.775 108.2 55.3 -67.9 -24.6 35.5 37.7 44.5 291 314 A A T 3<5S- 0 0 17 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.411 119.5-114.9 -86.3 1.8 33.4 40.8 43.9 292 315 A G T < 5S+ 0 0 10 -3,-1.5 -3,-0.2 2,-0.2 -2,-0.1 0.626 84.0 118.6 76.2 16.9 30.5 38.5 43.3 293 316 A Y S - 0 0 31 -2,-0.4 4,-2.9 1,-0.1 5,-0.2 -0.336 24.4-117.4 -70.6 156.7 22.3 25.9 36.7 306 329 A Q H > S+ 0 0 139 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.873 117.7 52.4 -61.9 -37.7 18.6 26.0 35.9 307 330 A D H > S+ 0 0 106 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.931 110.9 46.8 -64.1 -43.7 18.3 29.3 37.8 308 331 A A H > S+ 0 0 3 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.928 114.9 47.1 -62.6 -44.9 21.1 30.7 35.7 309 332 A V H X S+ 0 0 14 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.906 113.0 48.0 -64.6 -42.9 19.6 29.4 32.5 310 333 A N H X S+ 0 0 76 -4,-3.1 4,-1.5 1,-0.2 -1,-0.2 0.858 110.3 51.9 -69.1 -31.6 16.1 30.6 33.4 311 334 A M H X S+ 0 0 50 -4,-2.4 4,-1.6 -5,-0.2 -2,-0.2 0.912 112.7 45.3 -70.8 -37.9 17.5 34.1 34.3 312 335 A V H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.891 110.0 53.5 -72.8 -37.0 19.3 34.4 31.0 313 336 A R H X S+ 0 0 36 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.863 107.8 52.4 -64.4 -32.6 16.3 33.1 28.9 314 337 A G H X S+ 0 0 30 -4,-1.5 4,-2.3 -5,-0.2 -1,-0.2 0.898 109.6 48.7 -68.3 -39.1 14.2 35.8 30.6 315 338 A Y H X S+ 0 0 34 -4,-1.6 4,-3.1 2,-0.2 5,-0.3 0.937 111.8 49.2 -64.7 -45.4 16.8 38.4 29.6 316 339 A I H X>S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 5,-2.1 0.915 112.2 47.4 -61.8 -44.8 16.8 37.1 26.0 317 340 A S H <5S+ 0 0 32 -4,-2.5 -1,-0.2 3,-0.2 -2,-0.2 0.943 119.0 40.3 -60.5 -49.3 13.0 37.1 25.8 318 341 A D H <5S+ 0 0 135 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.875 127.4 30.7 -67.4 -41.0 12.8 40.6 27.2 319 342 A N H <5S+ 0 0 88 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.604 135.1 17.7 -99.8 -13.1 15.8 42.1 25.4 320 343 A F T <5S- 0 0 53 -4,-2.4 -3,-0.2 -5,-0.3 3,-0.2 0.634 99.8-122.1-127.5 -35.5 16.0 40.3 22.1 321 344 A G > < - 0 0 20 -5,-2.1 3,-1.5 1,-0.2 4,-0.4 -0.356 34.4 -59.2 114.3 166.5 12.6 38.6 21.5 322 345 A K G > S+ 0 0 159 1,-0.3 3,-1.4 2,-0.2 -1,-0.2 0.813 121.7 61.4 -56.6 -39.0 11.0 35.2 20.8 323 346 A K G 3 S+ 0 0 130 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.722 104.4 51.0 -66.6 -15.8 13.0 34.3 17.7 324 347 A Y G < S+ 0 0 20 -3,-1.5 51,-1.6 -8,-0.1 -1,-0.3 0.522 93.7 87.9 -94.9 -5.9 16.2 34.5 19.7 325 348 A L S < S- 0 0 23 -3,-1.4 49,-0.1 -4,-0.4 -12,-0.0 -0.830 76.6-135.9 -97.4 119.0 14.8 32.2 22.4 326 349 A P - 0 0 15 0, 0.0 -2,-0.1 0, 0.0 49,-0.0 -0.332 22.4-114.1 -68.3 157.6 15.3 28.4 21.7 327 350 A E S S+ 0 0 189 1,-0.1 -2,-0.0 2,-0.0 48,-0.0 0.966 102.2 16.5 -54.3 -54.5 12.4 26.1 22.3 328 351 A S S S- 0 0 82 1,-0.1 -1,-0.1 -3,-0.0 0, 0.0 -0.848 100.1 -87.6-119.7 154.4 14.4 24.5 25.1 329 352 A P - 0 0 62 0, 0.0 2,-0.3 0, 0.0 44,-0.1 -0.283 44.5-113.9 -60.1 142.5 17.5 25.6 27.0 330 353 A N - 0 0 56 42,-0.1 2,-0.4 -21,-0.1 42,-0.0 -0.621 30.9-160.8 -77.6 136.0 20.8 24.7 25.4 331 354 A Q - 0 0 134 -2,-0.3 2,-0.4 -28,-0.1 -28,-0.1 -0.976 4.0-150.0-120.6 133.0 22.8 22.2 27.5 332 355 A Y 0 0 41 -2,-0.4 -30,-0.2 -30,-0.4 -28,-0.1 -0.902 360.0 360.0-112.5 132.0 26.5 21.7 27.1 333 356 A A 0 0 127 -2,-0.4 -1,-0.1 -32,-0.1 -30,-0.1 0.331 360.0 360.0 44.3 360.0 28.6 18.6 27.7 334 ! 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 0.0 335 364 A A 0 0 127 0, 0.0 -30,-0.0 0, 0.0 -34,-0.0 0.000 360.0 360.0 360.0 96.3 28.0 19.8 39.8 336 365 A H - 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0 0 34 -11,-3.7 4,-1.9 -2,-0.4 3,-0.3 -0.450 23.5-109.9 -82.6 161.7 65.2 29.3 24.4 487 521 A K H > S+ 0 0 134 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.907 123.0 53.0 -56.4 -42.3 68.4 27.3 23.8 488 522 A M H > S+ 0 0 46 -14,-0.3 4,-2.5 1,-0.2 5,-0.3 0.823 103.8 56.4 -64.6 -31.2 68.3 26.4 27.5 489 523 A G H > S+ 0 0 0 -14,-0.5 4,-2.4 -3,-0.3 -1,-0.2 0.907 111.7 42.2 -66.2 -40.1 64.8 25.2 27.1 490 524 A E H X S+ 0 0 36 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.893 113.8 52.4 -72.3 -39.5 65.9 22.8 24.4 491 525 A I H X S+ 0 0 53 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.926 115.4 40.1 -62.2 -46.1 69.1 21.8 26.3 492 526 A V H X S+ 0 0 3 -4,-2.5 4,-3.2 1,-0.2 5,-0.2 0.936 113.8 53.8 -70.2 -45.4 67.1 21.0 29.5 493 527 A T H X S+ 0 0 3 -4,-2.4 4,-2.4 -5,-0.3 -2,-0.2 0.850 109.0 48.8 -58.4 -36.6 64.3 19.3 27.6 494 528 A D H X S+ 0 0 35 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.933 112.4 48.8 -69.7 -43.0 66.7 17.0 25.8 495 529 A R H X S+ 0 0 15 -4,-1.8 4,-2.3 -5,-0.2 5,-0.3 0.945 114.8 44.8 -59.8 -47.8 68.4 16.1 29.1 496 530 A L H X S+ 0 0 3 -4,-3.2 4,-2.9 1,-0.2 8,-0.3 0.889 111.9 51.1 -65.5 -39.9 65.0 15.4 30.7 497 531 A E H < S+ 0 0 52 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.849 113.7 46.8 -66.1 -32.4 63.6 13.4 27.8 498 532 A E H < S+ 0 0 97 -4,-2.0 3,-0.2 -5,-0.2 -2,-0.2 0.892 129.6 19.5 -76.1 -40.0 66.8 11.3 27.8 499 533 A N H < S+ 0 0 20 -4,-2.3 45,-0.2 -5,-0.2 -2,-0.2 0.535 132.0 38.3-110.3 -9.7 66.9 10.6 31.5 500 534 A F X + 0 0 0 -4,-2.9 4,-2.2 -5,-0.3 5,-0.2 -0.340 67.5 147.9-133.8 50.1 63.4 11.3 32.8 501 535 A R H > S+ 0 0 191 -3,-0.2 4,-1.6 1,-0.2 -1,-0.1 0.904 73.7 49.1 -53.2 -49.0 61.4 9.9 29.9 502 536 A E H 4 S+ 0 0 59 1,-0.2 3,-0.2 2,-0.2 -1,-0.2 0.900 112.5 48.8 -59.6 -41.4 58.5 8.8 32.1 503 537 A L H 4 S+ 0 0 19 1,-0.2 -1,-0.2 -7,-0.2 -2,-0.2 0.844 115.7 43.9 -68.5 -31.7 58.4 12.2 33.8 504 538 A M H < S+ 0 0 0 -4,-2.2 -1,-0.2 -8,-0.3 -2,-0.2 0.611 86.9 112.3 -88.4 -13.7 58.5 13.9 30.4 505 539 A N X - 0 0 47 -4,-1.6 4,-1.8 -3,-0.2 5,-0.2 -0.420 61.8-145.6 -65.1 126.5 55.9 11.6 28.7 506 540 A Y H > S+ 0 0 21 -2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.924 97.6 47.3 -58.4 -49.8 52.6 13.4 27.9 507 541 A D H > S+ 0 0 123 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.915 111.2 50.0 -61.1 -45.1 50.4 10.4 28.6 508 542 A F H > S+ 0 0 112 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.852 112.7 49.4 -62.2 -32.5 52.1 9.5 31.9 509 543 A T H X S+ 0 0 8 -4,-1.8 4,-1.1 2,-0.2 -1,-0.2 0.878 111.7 46.5 -73.0 -40.0 51.7 13.2 32.9 510 544 A A H X S+ 0 0 17 -4,-2.4 4,-1.5 1,-0.2 3,-0.4 0.895 109.9 56.1 -67.8 -38.1 48.0 13.2 31.9 511 545 A Q H X S+ 0 0 87 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.841 100.4 58.1 -62.4 -33.7 47.6 9.9 33.8 512 546 A M H X S+ 0 0 27 -4,-1.3 4,-2.5 2,-0.2 -1,-0.2 0.867 102.9 53.2 -65.3 -35.6 49.0 11.5 37.0 513 547 A E H X S+ 0 0 1 -4,-1.1 4,-1.8 -3,-0.4 -1,-0.2 0.894 109.6 48.9 -64.9 -38.7 46.2 14.0 36.8 514 548 A N H X S+ 0 0 75 -4,-1.5 4,-2.0 1,-0.2 -2,-0.2 0.921 110.6 51.2 -65.0 -41.6 43.8 11.0 36.6 515 549 A S H X S+ 0 0 19 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.869 108.2 50.2 -65.1 -35.9 45.6 9.5 39.5 516 550 A L H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.862 111.0 51.0 -69.9 -31.3 45.3 12.6 41.6 517 551 A D H X S+ 0 0 27 -4,-1.8 4,-1.4 2,-0.2 -2,-0.2 0.830 105.3 55.6 -71.9 -32.4 41.5 12.6 40.7 518 552 A Q H <>S+ 0 0 70 -4,-2.0 5,-3.3 2,-0.2 6,-0.8 0.931 108.8 48.0 -65.4 -40.8 41.3 9.0 41.8 519 553 A V H ><5S+ 0 0 2 -4,-2.0 3,-1.8 4,-0.2 -2,-0.2 0.938 109.1 52.9 -62.4 -46.3 42.7 10.1 45.2 520 554 A A H 3<5S+ 0 0 5 -4,-2.2 -1,-0.2 1,-0.3 -382,-0.2 0.769 112.6 46.1 -60.6 -26.2 40.2 13.0 45.3 521 555 A N T 3<5S- 0 0 101 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.091 116.5-110.3-105.9 22.8 37.4 10.5 44.7 522 556 A H T < 5S+ 0 0 137 -3,-1.8 -3,-0.2 2,-0.2 -2,-0.1 0.832 88.1 117.5 54.3 37.0 38.5 7.9 47.2 523 557 A E S - 0 0 97 -2,-0.3 4,-2.0 1,-0.1 3,-0.5 -0.903 23.5-134.8-106.1 129.7 45.1 6.4 48.6 526 560 A W H > S+ 0 0 38 -2,-0.5 4,-2.8 1,-0.2 5,-0.2 0.867 100.5 48.5 -53.7 -46.3 47.4 9.4 48.4 527 561 A K H > S+ 0 0 51 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.854 112.0 50.4 -64.4 -33.3 50.6 8.0 50.1 528 562 A A H > S+ 0 0 50 -3,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.859 111.8 48.4 -70.4 -36.5 50.4 4.9 47.9 529 563 A V H X S+ 0 0 21 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.902 112.7 48.1 -69.2 -40.3 50.1 7.1 44.8 530 564 A L H X S+ 0 0 0 -4,-2.8 4,-2.8 -5,-0.2 -2,-0.2 0.858 110.5 52.3 -67.7 -35.1 53.0 9.2 46.1 531 565 A D H X S+ 0 0 70 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.906 109.9 47.6 -67.1 -43.6 55.0 6.0 46.7 532 566 A H H X S+ 0 0 123 -4,-2.1 4,-2.1 2,-0.2 5,-0.2 0.924 114.6 46.9 -63.9 -42.4 54.4 4.7 43.2 533 567 A F H X S+ 0 0 18 -4,-2.1 4,-2.9 1,-0.2 -2,-0.2 0.929 114.3 47.1 -63.8 -44.7 55.3 8.1 41.8 534 568 A F H X S+ 0 0 16 -4,-2.8 4,-3.3 2,-0.2 5,-0.3 0.854 108.7 54.8 -66.9 -35.3 58.5 8.3 43.9 535 569 A S H X S+ 0 0 51 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.965 113.9 40.5 -62.1 -51.7 59.5 4.8 43.0 536 570 A D H X S+ 0 0 30 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.935 116.9 51.9 -60.8 -46.0 59.4 5.6 39.3 537 571 A F H X S+ 0 0 0 -4,-2.9 4,-3.2 1,-0.2 -2,-0.2 0.932 110.1 45.0 -56.5 -54.1 60.9 8.9 40.0 538 572 A T H X S+ 0 0 28 -4,-3.3 4,-2.7 2,-0.2 -1,-0.2 0.805 109.1 56.8 -63.6 -31.3 63.9 7.7 42.0 539 573 A Q H X S+ 0 0 97 -4,-1.8 4,-1.6 -5,-0.3 -1,-0.2 0.954 112.8 42.0 -63.5 -46.5 64.6 5.0 39.5 540 574 A Q H X S+ 0 0 23 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.962 116.2 49.4 -60.9 -52.9 64.8 7.7 36.8 541 575 A L H X S+ 0 0 6 -4,-3.2 4,-2.0 1,-0.2 -2,-0.2 0.811 105.7 56.1 -57.9 -37.3 66.8 10.0 39.1 542 576 A D H X S+ 0 0 62 -4,-2.7 4,-0.6 1,-0.2 -1,-0.2 0.928 110.0 44.6 -65.2 -42.4 69.3 7.3 40.1 543 577 A K H >< S+ 0 0 121 -4,-1.6 3,-0.7 -3,-0.2 -2,-0.2 0.877 111.7 55.2 -67.6 -35.9 70.3 6.6 36.5 544 578 A A H 3< S+ 0 0 0 -4,-2.0 9,-2.3 -45,-0.2 -1,-0.2 0.862 100.5 57.1 -65.0 -39.3 70.4 10.3 35.7 545 579 A E H 3< S+ 0 0 99 -4,-2.0 -1,-0.2 7,-0.2 -2,-0.2 0.704 93.0 94.0 -66.4 -19.8 72.9 11.1 38.5 546 580 A K S << S- 0 0 86 -3,-0.7 7,-0.2 -4,-0.6 5,-0.1 -0.092 92.1 -79.6 -69.2 170.5 75.4 8.6 37.0 547 581 A D > > - 0 0 86 5,-0.1 5,-2.8 1,-0.1 3,-1.6 -0.282 43.5-110.4 -65.7 157.0 78.2 9.3 34.6 548 582 A P G > 5S+ 0 0 55 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.866 120.9 57.1 -58.3 -35.5 77.1 9.8 31.0 549 583 A E G 3 5S+ 0 0 154 1,-0.3 -2,-0.0 2,-0.2 5,-0.0 0.638 103.6 53.4 -71.4 -12.7 78.9 6.5 30.1 550 584 A E G < 5S- 0 0 108 -3,-1.6 -1,-0.3 -7,-0.1 -4,-0.1 0.295 133.5 -92.1 -99.5 5.4 76.7 4.8 32.7 551 585 A G T < 5S+ 0 0 45 -3,-1.6 -2,-0.2 1,-0.2 3,-0.1 0.615 83.6 142.8 92.9 14.3 73.6 6.1 31.0 552 586 A G < - 0 0 5 -5,-2.8 -8,-0.2 1,-0.2 -1,-0.2 -0.265 60.6 -63.6 -81.6 173.7 73.6 9.2 33.2 553 587 A M - 0 0 0 -9,-2.3 -1,-0.2 -7,-0.2 -3,-0.1 -0.252 52.5-116.5 -59.9 139.5 72.6 12.7 32.2 554 588 A R - 0 0 94 -6,-0.1 -1,-0.1 -3,-0.1 2,-0.1 -0.614 26.7-129.4 -77.4 130.9 74.8 14.4 29.6 555 589 A P - 0 0 38 0, 0.0 -391,-0.2 0, 0.0 -392,-0.1 -0.403 25.3-111.0 -73.9 162.2 76.6 17.5 31.0 556 590 A N S S+ 0 0 68 -393,-2.1 2,-0.1 2,-0.1 -392,-0.1 0.106 76.5 129.6 -83.2 28.3 76.2 20.6 28.8 557 591 A Q - 0 0 140 -394,-0.2 2,-0.1 1,-0.1 -394,-0.0 -0.429 51.4-153.2 -78.4 157.2 79.9 20.4 27.9 558 592 A M - 0 0 162 -2,-0.1 -1,-0.1 0, 0.0 -2,-0.1 -0.583 23.5-162.8-127.8 64.6 81.0 20.5 24.3 559 593 A V 0 0 113 -2,-0.1 0, 0.0 1,-0.1 0, 0.0 -0.080 360.0 360.0 -49.4 147.5 84.3 18.6 24.7 560 594 A L 0 0 202 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.053 360.0 360.0 -83.4 360.0 86.8 19.0 21.9