==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/DNA 27-JUL-09 3IGC . COMPND 2 MOLECULE: DNA TOPOISOMERASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: VARIOLA VIRUS; . AUTHOR K.PERRY,Y.HWANG,F.D.BUSHMAN,G.D.VAN DUYNE . 313 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17727.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 227 72.5 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 . 36 11.5 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 . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 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 . 13 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 126 40.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 2 4 1 0 0 0 0 0 0 1 2 0 0 0 0 0 0 1 0 0 0 0 0 0 1 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 . 2 0 4 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 M 0 0 108 0, 0.0 2,-0.2 0, 0.0 47,-0.1 0.000 360.0 360.0 360.0 148.7 2.6 -19.4 19.2 2 2 A R - 0 0 164 45,-0.4 45,-2.8 1,-0.1 2,-0.7 -0.495 360.0-123.6 -75.4 137.0 3.1 -21.1 15.8 3 3 A A E -A 46 0A 34 43,-0.2 2,-0.3 -2,-0.2 43,-0.2 -0.730 30.7-166.8 -80.1 113.8 6.2 -20.3 13.8 4 4 A L E -A 45 0A 3 41,-2.7 41,-3.0 -2,-0.7 2,-0.4 -0.739 17.4-124.2 -98.4 154.7 5.2 -19.0 10.3 5 5 A F E -AB 44 12A 58 7,-2.9 7,-2.3 -2,-0.3 2,-0.4 -0.859 21.8-145.2-108.0 134.2 7.6 -18.6 7.5 6 6 A Y E + B 0 11A 56 37,-2.3 37,-0.4 -2,-0.4 2,-0.3 -0.787 23.0 166.1-107.6 132.4 8.0 -15.2 5.8 7 7 A K E > - B 0 10A 121 3,-2.5 3,-1.9 -2,-0.4 -2,-0.0 -0.870 69.8 -26.4-149.6 116.7 8.7 -14.6 2.1 8 8 A D T 3 S- 0 0 149 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.861 126.2 -43.6 53.0 47.5 8.4 -11.3 0.3 9 9 A G T 3 S+ 0 0 34 1,-0.2 2,-0.3 22,-0.0 -1,-0.3 0.339 119.5 107.0 88.4 -4.6 5.7 -9.8 2.6 10 10 A K E < -B 7 0A 111 -3,-1.9 -3,-2.5 10,-0.0 2,-0.4 -0.778 58.6-139.3-116.5 150.6 3.7 -13.0 2.8 11 11 A L E +B 6 0A 0 -2,-0.3 10,-2.2 -5,-0.2 2,-0.3 -0.883 18.9 178.9-117.0 142.9 3.3 -15.6 5.5 12 12 A F E -BC 5 20A 28 -7,-2.3 -7,-2.9 -2,-0.4 10,-0.0 -0.927 34.7-136.1-136.9 155.6 3.2 -19.4 5.2 13 13 A T S S+ 0 0 32 6,-2.6 2,-0.3 -2,-0.3 -10,-0.1 0.595 91.9 55.4 -85.6 -10.7 2.8 -22.4 7.6 14 14 A D S > S- 0 0 34 5,-0.4 3,-1.7 -9,-0.2 5,-0.2 -0.894 80.5-127.1-129.0 153.8 5.6 -24.3 5.7 15 15 A N T 3 S+ 0 0 97 -2,-0.3 -1,-0.1 1,-0.3 27,-0.1 0.607 108.3 60.9 -80.5 -8.8 9.2 -23.4 4.9 16 16 A N T 3 S- 0 0 113 -11,-0.0 -1,-0.3 3,-0.0 -3,-0.0 0.370 106.7-126.2 -91.6 -0.8 8.7 -24.2 1.1 17 17 A F S < S+ 0 0 67 -3,-1.7 -2,-0.1 2,-0.1 -10,-0.0 0.811 74.4 121.8 61.1 35.8 6.1 -21.4 1.0 18 18 A L + 0 0 143 1,-0.2 -1,-0.1 2,-0.0 -3,-0.1 0.596 63.7 57.3 -98.4 -14.7 3.4 -23.7 -0.5 19 19 A N S S- 0 0 88 -5,-0.2 -6,-2.6 0, 0.0 -5,-0.4 -0.782 74.0-160.8-125.4 88.2 0.8 -23.2 2.2 20 20 A P B -C 12 0A 83 0, 0.0 -8,-0.3 0, 0.0 2,-0.1 -0.307 15.0-126.7 -68.5 148.8 -0.3 -19.5 2.8 21 21 A V - 0 0 16 -10,-2.2 -10,-0.1 1,-0.1 2,-0.0 -0.408 44.0 -78.8 -80.3 169.3 -2.0 -18.4 6.0 22 22 A S > - 0 0 79 1,-0.1 3,-2.1 -2,-0.1 -1,-0.1 -0.376 37.7-116.3 -67.5 153.7 -5.3 -16.4 5.8 23 23 A D T 3 S+ 0 0 137 1,-0.3 -1,-0.1 -3,-0.1 5,-0.1 0.762 116.0 54.9 -62.0 -26.0 -5.1 -12.7 4.9 24 24 A N T 3 S+ 0 0 140 4,-0.0 -1,-0.3 3,-0.0 5,-0.1 0.268 72.6 136.1 -94.1 11.7 -6.5 -11.9 8.4 25 25 A N X - 0 0 36 -3,-2.1 3,-1.8 1,-0.2 4,-0.4 -0.363 62.3-127.1 -56.0 134.8 -3.8 -13.9 10.3 26 26 A P T >> S+ 0 0 57 0, 0.0 4,-1.4 0, 0.0 3,-1.2 0.719 102.9 73.2 -62.1 -22.4 -2.9 -11.6 13.3 27 27 A A H 3> S+ 0 0 0 1,-0.3 4,-2.1 2,-0.2 5,-0.1 0.750 85.5 66.7 -63.2 -23.4 0.9 -11.8 12.4 28 28 A Y H <4 S+ 0 0 43 -3,-1.8 4,-0.5 2,-0.2 -1,-0.3 0.783 98.0 53.1 -65.0 -27.9 0.1 -9.5 9.4 29 29 A E H X> S+ 0 0 79 -3,-1.2 3,-1.5 -4,-0.4 4,-0.7 0.932 105.3 53.6 -68.4 -47.3 -0.6 -6.8 12.1 30 30 A V H >X S+ 0 0 0 -4,-1.4 3,-2.0 18,-0.4 4,-1.0 0.920 103.5 56.7 -46.6 -49.5 2.7 -7.5 13.6 31 31 A L H 3< S+ 0 0 34 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.695 99.4 60.2 -61.7 -18.6 4.3 -6.9 10.1 32 32 A Q H <4 S+ 0 0 166 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.681 110.9 41.9 -78.2 -17.7 2.6 -3.5 10.1 33 33 A H H << S+ 0 0 101 -3,-2.0 2,-0.3 -4,-0.7 -2,-0.2 0.535 112.9 48.5-106.9 -12.4 4.6 -2.6 13.2 34 34 A V < - 0 0 20 -4,-1.0 2,-0.5 2,-0.0 -1,-0.1 -0.981 69.9-128.6-134.1 151.0 8.1 -4.0 12.5 35 35 A K - 0 0 183 -2,-0.3 -3,-0.1 -3,-0.0 -4,-0.0 -0.807 18.0-140.0 -94.0 123.7 10.6 -4.0 9.7 36 36 A I - 0 0 24 -2,-0.5 2,-0.1 -5,-0.1 7,-0.0 -0.755 33.4-119.5 -76.5 117.7 12.0 -7.4 8.5 37 37 A P > - 0 0 38 0, 0.0 3,-1.9 0, 0.0 -1,-0.0 -0.399 10.0-137.6 -62.4 130.5 15.7 -6.5 7.9 38 38 A T T 3 S+ 0 0 147 1,-0.3 -2,-0.0 -2,-0.1 0, 0.0 0.796 100.0 64.7 -58.6 -27.8 16.7 -7.1 4.3 39 39 A H T 3 S+ 0 0 122 2,-0.0 2,-0.3 22,-0.0 -1,-0.3 0.448 88.3 86.7 -76.9 -0.5 20.0 -8.7 5.5 40 40 A L < - 0 0 19 -3,-1.9 2,-0.2 23,-0.1 23,-0.2 -0.806 58.1-167.6-102.0 147.5 18.2 -11.6 7.2 41 41 A T E + D 0 62A 80 21,-2.5 21,-3.3 -2,-0.3 3,-0.2 -0.749 62.7 30.7-123.4 172.0 17.1 -14.9 5.5 42 42 A D E S- 0 0 120 -2,-0.2 2,-0.2 19,-0.2 -1,-0.2 0.928 83.3-163.3 50.8 52.2 15.0 -17.8 6.3 43 43 A V E - 0 0 8 -37,-0.4 -37,-2.3 -3,-0.2 2,-0.4 -0.491 13.4-162.4 -79.4 135.5 12.8 -15.5 8.4 44 44 A V E -AD 5 60A 12 16,-2.7 16,-2.6 -39,-0.2 2,-0.4 -0.963 4.1-169.2-114.2 132.2 10.3 -16.9 10.9 45 45 A V E -AD 4 59A 1 -41,-3.0 -41,-2.7 -2,-0.4 2,-0.2 -0.990 22.2-124.2-122.7 128.7 7.5 -14.8 12.2 46 46 A Y E -A 3 0A 54 12,-2.5 2,-1.1 -2,-0.4 -43,-0.2 -0.542 22.0-119.8 -76.5 137.5 5.3 -15.9 15.2 47 47 A G + 0 0 20 -45,-2.8 -45,-0.4 -2,-0.2 2,-0.3 -0.662 69.7 106.5 -81.4 100.1 1.6 -16.1 14.7 48 48 A Q S S- 0 0 4 -2,-1.1 -18,-0.4 -47,-0.1 -19,-0.2 -0.954 70.4 -90.7-162.5 164.7 0.3 -13.6 17.4 49 49 A T > - 0 0 41 -2,-0.3 4,-2.2 -20,-0.1 5,-0.1 -0.360 41.4-108.5 -76.5 168.6 -1.3 -10.2 17.7 50 50 A W H > S+ 0 0 45 2,-0.2 4,-1.5 1,-0.2 -1,-0.1 0.901 122.2 56.1 -64.3 -39.6 0.9 -7.0 18.2 51 51 A E H 4 S+ 0 0 153 1,-0.2 4,-0.4 2,-0.2 3,-0.3 0.922 110.4 44.2 -56.0 -46.2 -0.3 -6.9 21.8 52 52 A E H >4 S+ 0 0 64 1,-0.2 3,-1.1 2,-0.2 -1,-0.2 0.875 108.6 59.1 -64.3 -38.5 0.9 -10.4 22.3 53 53 A A H >< S+ 0 0 0 -4,-2.2 3,-1.6 1,-0.2 20,-0.6 0.767 88.1 75.6 -62.4 -26.8 4.2 -9.6 20.5 54 54 A L T 3< S+ 0 0 51 -4,-1.5 22,-1.8 -3,-0.3 21,-1.4 0.811 106.5 30.8 -53.6 -37.1 5.0 -6.9 23.0 55 55 A T T < S+ 0 0 63 -3,-1.1 -1,-0.3 -4,-0.4 2,-0.2 0.203 120.3 54.5-107.5 10.5 6.1 -9.4 25.7 56 56 A R S < S- 0 0 98 -3,-1.6 17,-2.6 -4,-0.1 2,-0.3 -0.735 93.7 -68.4-137.8 174.1 7.4 -12.2 23.4 57 57 A L E - E 0 72A 35 15,-0.2 15,-0.2 -2,-0.2 3,-0.1 -0.568 44.1-178.9 -65.9 133.8 9.7 -13.4 20.6 58 58 A I E - 0 0 0 13,-3.0 -12,-2.5 1,-0.4 2,-0.3 0.835 54.3 -13.5-107.5 -56.3 8.4 -11.7 17.4 59 59 A F E -DE 45 71A 6 12,-1.1 12,-2.5 -14,-0.2 -1,-0.4 -0.978 49.5-158.4-148.4 159.8 10.6 -12.9 14.6 60 60 A V E +DE 44 70A 4 -16,-2.6 -16,-2.7 -2,-0.3 2,-0.3 -0.973 16.2 168.2-136.9 146.2 13.9 -14.7 13.9 61 61 A G E - E 0 69A 0 8,-2.0 8,-3.2 -2,-0.3 2,-0.4 -0.985 34.7-104.1-152.1 166.4 16.2 -14.7 10.8 62 62 A S E -DE 41 68A 11 -21,-3.3 -21,-2.5 -2,-0.3 6,-0.2 -0.811 30.2-150.0 -98.3 132.8 19.6 -15.8 9.6 63 63 A D > - 0 0 17 4,-2.1 3,-2.2 -2,-0.4 -23,-0.1 -0.110 44.3 -77.4 -87.0-172.5 22.4 -13.2 9.1 64 64 A S T 3 S+ 0 0 118 1,-0.3 -24,-0.1 2,-0.1 -1,-0.1 0.675 132.1 51.0 -68.4 -18.1 25.2 -13.5 6.6 65 65 A K T 3 S- 0 0 143 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.303 120.3-106.4 -97.0 9.2 27.2 -16.0 8.7 66 66 A G S < S+ 0 0 51 -3,-2.2 2,-0.3 1,-0.3 -2,-0.1 0.558 70.9 146.5 82.1 5.2 24.1 -18.2 9.2 67 67 A R - 0 0 104 1,-0.1 -4,-2.1 -5,-0.0 2,-0.5 -0.610 52.1-120.4 -77.3 139.9 23.5 -17.2 12.8 68 68 A R E -E 62 0A 91 -2,-0.3 2,-0.4 -6,-0.2 -6,-0.2 -0.674 27.9-159.7 -84.9 120.5 19.9 -17.1 14.0 69 69 A Q E -E 61 0A 89 -8,-3.2 -8,-2.0 -2,-0.5 2,-0.4 -0.916 4.1-152.2-109.9 131.6 19.0 -13.5 15.2 70 70 A Y E -E 60 0A 121 -2,-0.4 2,-0.5 -10,-0.2 -10,-0.2 -0.851 3.9-158.6-112.3 134.7 16.0 -13.1 17.5 71 71 A F E -E 59 0A 80 -12,-2.5 -13,-3.0 -2,-0.4 -12,-1.1 -0.976 13.4-166.2-118.4 129.2 13.9 -10.0 17.8 72 72 A Y E -E 57 0A 73 -2,-0.5 -15,-0.2 -15,-0.2 -18,-0.1 -0.833 23.5 -99.8-114.5 153.5 11.8 -9.4 21.0 73 73 A G > - 0 0 0 -17,-2.6 4,-1.9 -20,-0.6 3,-0.3 -0.218 36.5-108.2 -66.5 158.9 8.9 -7.0 22.0 74 74 A K H > S+ 0 0 89 1,-0.3 4,-2.4 2,-0.2 -19,-0.1 0.788 118.5 51.6 -60.0 -38.0 9.5 -3.8 24.0 75 75 A M H > S+ 0 0 63 -21,-1.4 4,-2.9 2,-0.2 -20,-0.3 0.858 106.1 54.9 -72.2 -33.0 7.9 -5.2 27.2 76 76 A H H > S+ 0 0 56 -22,-1.8 4,-1.9 -3,-0.3 -2,-0.2 0.956 111.4 46.5 -56.6 -46.8 10.2 -8.3 27.0 77 77 A V H X S+ 0 0 51 -4,-1.9 4,-2.5 -23,-0.3 -2,-0.2 0.912 112.3 48.8 -63.0 -45.8 13.1 -5.9 26.8 78 78 A Q H X S+ 0 0 112 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.918 111.3 50.4 -61.8 -40.0 11.7 -3.8 29.8 79 79 A N H X S+ 0 0 78 -4,-2.9 4,-0.9 1,-0.2 -1,-0.2 0.855 109.2 52.2 -67.9 -33.5 11.2 -7.0 31.8 80 80 A R H >< S+ 0 0 118 -4,-1.9 3,-0.6 -5,-0.2 4,-0.4 0.925 109.4 48.5 -63.6 -50.1 14.7 -8.0 31.1 81 81 A N H >< S+ 0 0 46 -4,-2.5 3,-1.4 1,-0.2 196,-0.5 0.891 105.8 58.7 -55.7 -42.3 16.0 -4.6 32.3 82 82 A A H >X S+ 0 0 38 -4,-2.5 3,-0.7 1,-0.3 4,-0.6 0.767 93.0 68.4 -62.9 -24.7 13.9 -4.9 35.5 83 83 A K H S+ 0 0 19 -3,-1.4 4,-2.7 -4,-0.4 -1,-0.2 0.868 88.7 57.5 -68.0 -33.4 19.0 -6.4 37.1 85 85 A D H <> S+ 0 0 8 -3,-0.7 4,-1.9 -4,-0.4 -1,-0.3 0.938 111.3 43.9 -50.2 -52.4 17.8 -4.9 40.4 86 86 A R H X S+ 0 0 108 -4,-0.6 4,-2.7 -3,-0.2 -2,-0.2 0.887 112.2 51.2 -65.4 -42.4 17.0 -8.5 41.6 87 87 A I H X S+ 0 0 15 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.902 107.6 54.6 -62.5 -40.6 20.3 -9.9 40.3 88 88 A F H X S+ 0 0 0 -4,-2.7 4,-1.9 -5,-0.2 -2,-0.2 0.940 112.2 42.2 -61.9 -45.6 22.2 -7.2 42.1 89 89 A V H X S+ 0 0 13 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.920 112.8 54.5 -64.4 -45.2 20.6 -8.1 45.5 90 90 A R H X S+ 0 0 105 -4,-2.7 4,-0.9 1,-0.2 -2,-0.2 0.923 110.1 44.7 -58.5 -47.7 21.0 -11.8 44.9 91 91 A V H >X S+ 0 0 0 -4,-2.5 4,-1.3 1,-0.2 3,-0.9 0.916 111.2 53.3 -63.7 -42.9 24.7 -11.6 44.2 92 92 A Y H 3< S+ 0 0 69 -4,-1.9 3,-0.5 1,-0.2 4,-0.4 0.901 109.4 50.8 -55.7 -42.7 25.3 -9.3 47.2 93 93 A N H 3< S+ 0 0 96 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.665 116.2 40.4 -70.9 -18.7 23.5 -11.9 49.4 94 94 A V H S+ 0 0 142 -4,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.903 107.8 49.4 -61.1 -38.8 30.2 -14.3 51.4 97 97 A R H > S+ 0 0 131 -3,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.875 109.2 51.9 -59.7 -42.8 29.5 -17.9 50.4 98 98 A I H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.943 111.7 46.8 -62.9 -44.7 31.5 -17.4 47.2 99 99 A N H X S+ 0 0 31 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.866 110.0 53.1 -68.2 -33.4 34.4 -16.1 49.3 100 100 A S H X S+ 0 0 75 -4,-2.2 4,-1.9 -5,-0.2 -1,-0.2 0.914 110.6 47.7 -63.7 -41.5 34.1 -18.9 51.7 101 101 A F H X S+ 0 0 23 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.914 113.0 48.6 -65.0 -46.1 34.3 -21.4 48.8 102 102 A I H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 3,-0.5 0.965 112.1 47.6 -55.3 -52.8 37.4 -19.6 47.3 103 103 A N H < S+ 0 0 79 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.816 111.5 50.8 -65.3 -35.4 39.2 -19.5 50.6 104 104 A K H < S+ 0 0 140 -4,-1.9 3,-0.3 -5,-0.2 -1,-0.3 0.821 120.2 34.1 -64.0 -37.1 38.6 -23.2 51.4 105 105 A N H >< S+ 0 0 5 -4,-1.6 3,-1.6 -3,-0.5 -2,-0.2 0.673 95.8 80.5-101.6 -16.2 39.8 -24.3 48.0 106 106 A I T 3< S+ 0 0 36 -4,-2.1 -1,-0.2 1,-0.3 -3,-0.1 0.466 87.1 60.8 -78.6 -1.8 42.6 -21.9 47.2 107 107 A K T 3 S+ 0 0 159 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.473 86.8 98.8-100.8 -3.2 45.1 -23.8 49.4 108 108 A K S < S- 0 0 73 -3,-1.6 2,-0.1 1,-0.2 -3,-0.0 -0.087 89.0 -72.6 -77.1 175.0 44.8 -27.0 47.3 109 109 A S > - 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0 0 15 -4,-2.6 2,-0.7 -5,-0.1 3,-0.1 -0.241 63.0-152.4 -59.8 139.0 50.0 -20.9 35.4 191 191 A D > - 0 0 66 3,-0.2 3,-1.8 1,-0.1 6,-0.2 -0.880 8.3-172.4-113.6 97.1 52.4 -23.2 33.5 192 192 A D T 3 S+ 0 0 115 -2,-0.7 -1,-0.1 1,-0.3 -2,-0.0 0.818 84.1 60.5 -51.9 -39.6 55.1 -21.0 31.8 193 193 A S T 3 S+ 0 0 95 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.559 102.4 53.5 -70.6 -9.6 56.4 -24.0 29.9 194 194 A S X + 0 0 37 -3,-1.8 3,-1.9 1,-0.1 -44,-0.6 -0.579 58.4 165.7-125.9 69.2 53.0 -24.6 28.1 195 195 A P T 3 S+ 0 0 64 0, 0.0 -44,-2.3 0, 0.0 -43,-0.2 0.850 79.3 48.8 -54.8 -35.5 52.0 -21.3 26.4 196 196 A E T 3 S+ 0 0 114 -46,-0.2 2,-0.2 -47,-0.1 -2,-0.0 0.492 92.1 95.5 -86.4 -2.2 49.3 -23.1 24.2 197 197 A E S < S- 0 0 109 -3,-1.9 -47,-2.0 -6,-0.2 -46,-0.2 -0.606 84.1-100.7 -86.7 150.1 47.7 -25.0 27.1 198 198 A F B > -F 149 0B 59 -49,-0.2 3,-0.6 -2,-0.2 -49,-0.3 -0.412 18.6-139.0 -65.1 137.8 44.6 -23.8 28.9 199 199 A L T 3 S+ 0 0 1 -51,-2.2 2,-1.6 1,-0.3 3,-0.2 0.963 106.2 48.2 -55.2 -55.7 45.2 -22.1 32.3 200 200 A F T > S+ 0 0 4 -52,-0.5 3,-1.7 -54,-0.3 -1,-0.3 -0.448 73.4 157.4 -87.9 64.3 42.1 -23.9 33.6 201 201 A N T < + 0 0 100 -2,-1.6 -1,-0.2 -3,-0.6 -2,-0.1 0.556 70.0 49.8 -72.8 -7.9 43.1 -27.3 32.2 202 202 A K T 3 S+ 0 0 85 -3,-0.2 -1,-0.3 -90,-0.1 2,-0.2 0.313 100.4 83.6-107.4 5.5 41.0 -29.3 34.7 203 203 A L < + 0 0 18 -3,-1.7 2,-0.3 -57,-0.1 3,-0.1 -0.591 49.5 176.2-100.9 169.6 37.8 -27.3 34.0 204 204 A S > - 0 0 43 -2,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.920 47.8 -95.5-155.5 173.9 35.1 -27.5 31.4 205 205 A E H > S+ 0 0 53 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.949 125.1 50.5 -59.1 -47.7 31.9 -25.6 30.7 206 206 A R H > S+ 0 0 199 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.887 109.7 49.9 -55.3 -43.3 29.9 -28.4 32.5 207 207 A K H > S+ 0 0 109 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.917 112.5 47.1 -72.6 -40.5 32.2 -28.3 35.5 208 208 A V H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 5,-0.3 0.949 113.1 48.6 -61.5 -49.3 31.8 -24.5 35.8 209 209 A Y H X S+ 0 0 100 -4,-3.0 4,-1.5 1,-0.2 -2,-0.2 0.884 111.6 50.5 -57.3 -39.4 28.1 -24.6 35.4 210 210 A E H < S+ 0 0 116 -4,-2.5 4,-0.4 -5,-0.2 -1,-0.2 0.874 113.6 44.5 -70.1 -35.5 27.8 -27.4 38.0 211 211 A S H >< S+ 0 0 10 -4,-1.8 3,-1.1 -5,-0.2 4,-0.3 0.917 112.0 49.7 -76.2 -45.5 29.9 -25.4 40.6 212 212 A I H ><>S+ 0 0 7 -4,-2.9 3,-2.2 1,-0.2 5,-0.8 0.867 96.0 75.7 -60.8 -31.9 28.2 -22.0 40.1 213 213 A K G ><5S+ 0 0 129 -4,-1.5 3,-1.5 -5,-0.3 -1,-0.2 0.786 82.8 65.1 -48.2 -35.1 24.8 -23.7 40.5 214 214 A Q G < 5S+ 0 0 96 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.681 99.7 52.9 -67.5 -19.8 25.4 -24.0 44.3 215 215 A F G < 5S- 0 0 7 -3,-2.2 -1,-0.3 -4,-0.3 -2,-0.2 0.383 110.1-121.1 -97.3 -0.3 25.2 -20.2 44.6 216 216 A G T < 5S+ 0 0 58 -3,-1.5 2,-0.2 -4,-0.3 -3,-0.2 0.702 79.3 90.8 72.9 18.9 21.9 -19.9 42.7 217 217 A I S > - 0 0 131 -2,-0.2 3,-1.3 -3,-0.1 4,-0.7 -0.788 34.2-109.2-109.7 163.0 25.1 -17.7 36.6 219 219 A I H >> S+ 0 0 7 -2,-0.3 3,-1.3 1,-0.3 4,-0.9 0.898 118.7 59.4 -59.5 -39.7 28.7 -16.4 35.8 220 220 A K H 3> S+ 0 0 125 1,-0.3 4,-2.2 2,-0.2 -1,-0.3 0.768 94.8 65.2 -61.5 -22.8 27.3 -13.5 33.9 221 221 A D H <> S+ 0 0 2 -3,-1.3 4,-2.4 1,-0.2 -1,-0.3 0.799 94.4 58.3 -67.8 -29.1 25.5 -12.4 37.1 222 222 A L H - 0 0 60 1,-0.1 4,-2.6 4,-0.0 5,-0.2 -0.332 45.5-101.2 -62.5 155.5 26.3 18.9 38.3 248 248 A P H > S+ 0 0 65 0, 0.0 4,-2.7 0, 0.0 3,-0.3 0.945 124.7 46.0 -39.0 -66.4 24.1 15.7 38.7 249 249 A K H > S+ 0 0 181 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.905 112.9 50.0 -43.6 -52.1 24.3 14.9 35.0 250 250 A K H > S+ 0 0 144 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.878 112.4 48.3 -61.3 -37.9 28.1 15.5 35.0 251 251 A L H X S+ 0 0 5 -4,-2.6 4,-2.8 -3,-0.3 -2,-0.2 0.918 111.5 46.0 -69.9 -52.1 28.5 13.2 38.1 252 252 A I H X S+ 0 0 16 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.968 115.4 50.0 -55.1 -50.9 26.5 10.3 36.9 253 253 A A H X S+ 0 0 61 -4,-2.6 4,-2.3 -5,-0.3 -2,-0.2 0.873 112.0 46.6 -52.4 -47.1 28.4 10.6 33.5 254 254 A L H X S+ 0 0 58 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.915 112.5 50.1 -62.3 -43.3 31.8 10.7 35.2 255 255 A T H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.932 112.3 46.6 -67.3 -41.8 30.9 7.7 37.4 256 256 A I H X S+ 0 0 9 -4,-2.8 4,-3.2 1,-0.2 5,-0.3 0.911 111.1 52.1 -63.4 -44.3 29.7 5.6 34.4 257 257 A K H X S+ 0 0 144 -4,-2.3 4,-1.5 -5,-0.2 -1,-0.2 0.916 112.5 45.5 -59.5 -42.0 32.7 6.5 32.4 258 258 A Q H X S+ 0 0 58 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.918 115.0 47.4 -67.2 -44.9 35.0 5.4 35.3 259 259 A T H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.941 110.5 51.1 -63.1 -50.8 33.0 2.2 35.8 260 260 A A H X>S+ 0 0 1 -4,-3.2 4,-2.5 1,-0.2 5,-1.6 0.831 108.7 52.8 -56.3 -34.8 32.9 1.2 32.1 261 261 A E H <5S+ 0 0 152 -4,-1.5 -1,-0.2 -5,-0.3 -2,-0.2 0.857 108.5 48.8 -74.2 -35.9 36.7 1.7 31.9 262 262 A V H <5S+ 0 0 70 -4,-1.7 -2,-0.2 -3,-0.2 -1,-0.2 0.951 117.9 41.9 -61.5 -45.3 37.4 -0.6 34.9 263 263 A V H <5S- 0 0 1 -4,-2.4 -2,-0.2 -5,-0.1 -3,-0.2 0.838 110.0-122.5 -76.6 -35.3 35.0 -3.3 33.3 264 264 A G T <5S+ 0 0 20 -4,-2.5 2,-0.2 1,-0.4 -3,-0.2 0.757 72.1 93.7 100.9 28.9 36.3 -2.9 29.7 265 265 A H S - 0 0 76 -2,-0.2 4,-2.2 1,-0.1 5,-0.1 -0.368 34.2-122.6 -74.7 150.9 31.5 1.3 26.5 267 267 A P H > S+ 0 0 60 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.902 112.5 60.3 -52.7 -39.5 29.7 3.7 28.9 268 268 A S H > S+ 0 0 65 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.948 108.7 39.3 -57.2 -49.1 26.6 3.2 26.7 269 269 A I H > S+ 0 0 45 1,-0.2 4,-2.9 2,-0.2 5,-0.5 0.869 109.0 62.8 -74.0 -32.0 26.4 -0.6 27.2 270 270 A S H X>S+ 0 0 0 -4,-2.2 5,-2.2 1,-0.2 4,-1.2 0.929 114.6 32.8 -50.6 -47.4 27.3 -0.2 30.9 271 271 A K H <5S+ 0 0 96 -4,-1.9 -2,-0.2 3,-0.2 -1,-0.2 0.886 121.8 47.8 -80.7 -40.8 24.2 1.8 31.5 272 272 A R H <5S+ 0 0 162 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.886 129.7 16.1 -67.9 -41.3 21.9 0.2 29.0 273 273 A A H <5S+ 0 0 37 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.460 131.1 31.1-119.4 -6.8 22.6 -3.5 29.9 274 274 A Y T <5S+ 0 0 38 -4,-1.2 -3,-0.2 -5,-0.5 -46,-0.2 0.704 84.5 93.2-121.7 -45.9 24.3 -3.6 33.4 275 275 A M S > - 0 0 0 -192,-0.2 4,-1.6 1,-0.1 3,-0.5 -0.564 21.4-132.9 -67.1 132.4 20.4 -1.8 38.0 277 277 A T H 3> S+ 0 0 48 -196,-0.5 4,-1.9 -2,-0.3 5,-0.2 0.841 103.2 52.6 -61.3 -37.3 17.5 0.5 37.1 278 278 A T H 3> S+ 0 0 8 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.856 105.8 55.2 -68.3 -31.2 16.7 1.4 40.7 279 279 A I H <> S+ 0 0 0 -3,-0.5 4,-1.5 2,-0.2 -1,-0.2 0.924 107.8 50.0 -63.6 -41.8 20.3 2.4 41.4 280 280 A L H < S+ 0 0 15 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.887 113.0 44.5 -65.7 -45.6 20.2 4.8 38.5 281 281 A E H >X S+ 0 0 116 -4,-1.9 3,-0.9 1,-0.2 4,-0.8 0.815 109.9 54.2 -71.1 -30.5 17.0 6.5 39.6 282 282 A M H 3< S+ 0 0 17 -4,-2.1 3,-0.3 1,-0.2 6,-0.2 0.832 103.0 58.3 -74.2 -24.9 18.0 6.7 43.3 283 283 A V T 3< S+ 0 0 7 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.486 100.8 57.0 -79.7 -6.7 21.2 8.5 42.2 284 284 A K T <4 S+ 0 0 110 -3,-0.9 2,-0.4 -4,-0.2 -1,-0.2 0.696 83.1 100.6 -91.8 -26.2 19.0 11.2 40.5 285 285 A D >X - 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0 0 13 -3,-1.9 2,-0.2 -59,-0.1 -3,-0.0 -0.829 61.9-127.8-105.8 152.6 28.6 6.7 55.5 296 296 A T > - 0 0 78 -2,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.522 41.5-104.4 -74.0 161.3 31.4 4.1 55.2 297 297 A F H > S+ 0 0 15 -2,-0.2 4,-3.4 2,-0.2 5,-0.2 0.908 123.3 48.5 -56.2 -42.0 31.3 2.4 51.8 298 298 A D H > S+ 0 0 102 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.890 111.0 48.6 -71.5 -39.9 29.7 -0.7 53.3 299 299 A E H > S+ 0 0 101 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.935 115.3 47.5 -56.4 -46.7 27.1 1.3 55.2 300 300 A F H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.921 113.5 45.8 -62.9 -44.9 26.5 3.0 51.9 301 301 A L H X S+ 0 0 4 -4,-3.4 4,-3.0 1,-0.2 -1,-0.2 0.903 111.2 54.0 -63.0 -41.5 26.3 -0.2 50.0 302 302 A S H X S+ 0 0 47 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.862 108.1 48.0 -63.3 -44.9 24.1 -1.7 52.6 303 303 A I H X S+ 0 0 66 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.871 112.7 50.3 -58.1 -44.0 21.5 1.2 52.4 304 304 A V H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 5,-0.2 0.961 110.5 48.3 -63.2 -50.2 21.5 0.9 48.6 305 305 A V H X S+ 0 0 1 -4,-3.0 4,-2.8 1,-0.2 -2,-0.2 0.932 112.5 49.3 -52.7 -49.4 20.9 -2.9 48.7 306 306 A D H X S+ 0 0 95 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.891 111.9 48.2 -59.3 -42.5 18.1 -2.3 51.2 307 307 A H H X S+ 0 0 65 -4,-2.6 4,-0.6 2,-0.2 -1,-0.2 0.880 112.8 47.9 -66.0 -36.9 16.5 0.3 49.0 308 308 A V H >X S+ 0 0 0 -4,-2.7 4,-1.7 2,-0.2 3,-0.5 0.904 110.6 53.5 -68.8 -40.6 16.8 -1.9 46.0 309 309 A K H 3X S+ 0 0 87 -4,-2.8 4,-1.2 1,-0.2 3,-0.3 0.935 112.8 41.1 -54.0 -53.5 15.3 -4.8 48.0 310 310 A S H 3< S+ 0 0 86 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.527 117.2 50.7 -79.5 -6.0 12.2 -2.9 49.0 311 311 A S H << S+ 0 0 61 -4,-0.6 -1,-0.2 -3,-0.5 -2,-0.2 0.606 102.7 55.4-106.9 -19.3 11.8 -1.3 45.6 312 312 A T H < 0 0 42 -4,-1.7 -2,-0.2 -3,-0.3 -3,-0.1 0.772 360.0 360.0 -78.8 -31.1 12.0 -4.5 43.5 313 313 A D < 0 0 187 -4,-1.2 -2,-0.2 -5,-0.2 -1,-0.2 -0.367 360.0 360.0 177.2 360.0 9.1 -5.7 45.7