==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-FEB-11 2YAY . COMPND 2 MOLECULE: DUTPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; . AUTHOR G.R.HEMSWORTH,O.V.MOROZ,M.J.FOGG,B.SCOTT,C.BOSCH-NAVARRETE, . 257 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12173.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 9 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 49.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.9 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 2 1 0 0 0 0 0 1 0 0 0 2 2 1 1 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 8 A N 0 0 111 0, 0.0 155,-0.0 0, 0.0 214,-0.0 0.000 360.0 360.0 360.0 -60.4 -6.5 44.5 15.6 2 9 A I - 0 0 32 1,-0.1 2,-0.0 2,-0.0 153,-0.0 -0.646 360.0-132.1 -94.6 121.6 -5.0 41.0 15.0 3 10 A P >> - 0 0 60 0, 0.0 4,-2.0 0, 0.0 3,-0.9 -0.340 24.8-115.3 -65.8 149.4 -2.2 39.5 17.2 4 11 A G H 3> S+ 0 0 61 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.851 114.5 53.1 -54.5 -41.8 0.8 38.0 15.4 5 12 A A H 3> S+ 0 0 73 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.809 108.4 51.1 -67.8 -29.5 0.2 34.5 16.7 6 13 A I H <> S+ 0 0 4 -3,-0.9 4,-2.3 2,-0.2 -1,-0.2 0.921 109.5 49.6 -71.5 -42.7 -3.4 34.6 15.4 7 14 A L H X S+ 0 0 38 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.910 108.8 53.1 -63.0 -41.7 -2.2 35.7 11.9 8 15 A H H X S+ 0 0 105 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.923 109.2 49.7 -57.8 -43.3 0.3 32.8 11.9 9 16 A S H X S+ 0 0 8 -4,-1.7 4,-1.7 2,-0.2 -2,-0.2 0.867 108.3 52.3 -64.9 -37.8 -2.6 30.4 12.7 10 17 A L H X S+ 0 0 1 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.919 107.1 53.6 -62.4 -40.3 -4.7 31.9 9.9 11 18 A A H X S+ 0 0 22 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.859 105.3 53.7 -62.9 -34.5 -1.8 31.3 7.5 12 19 A E H X S+ 0 0 17 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.914 109.1 48.2 -68.3 -39.0 -1.7 27.7 8.6 13 20 A L H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.915 111.8 50.3 -62.0 -43.9 -5.4 27.4 7.8 14 21 A Q H X S+ 0 0 4 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.904 108.0 52.8 -63.6 -40.6 -4.8 29.0 4.4 15 22 A D H X S+ 0 0 9 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.888 110.4 48.3 -59.7 -44.3 -1.9 26.6 3.7 16 23 A G H X S+ 0 0 7 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.894 111.5 47.8 -66.8 -42.0 -4.1 23.6 4.4 17 24 A L H X S+ 0 0 5 -4,-2.3 4,-1.4 1,-0.2 3,-0.3 0.926 112.6 50.2 -62.1 -43.9 -7.0 24.8 2.2 18 25 A N H X S+ 0 0 7 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.864 110.1 50.4 -64.5 -34.4 -4.4 25.5 -0.6 19 26 A A H < S+ 0 0 34 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.727 103.7 58.1 -74.2 -29.0 -3.0 22.0 -0.2 20 27 A M H < S+ 0 0 51 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.854 110.2 44.7 -65.2 -36.5 -6.4 20.5 -0.4 21 28 A I H < S- 0 0 54 -4,-1.4 -2,-0.2 1,-0.3 -1,-0.1 0.916 140.3 -1.6 -72.2 -45.7 -6.7 22.2 -3.8 22 29 A D >< - 0 0 57 -4,-2.3 3,-1.7 -5,-0.1 -1,-0.3 -0.894 64.7-143.2-148.4 115.9 -3.2 21.1 -4.8 23 30 A P T 3 S+ 0 0 111 0, 0.0 2,-0.4 0, 0.0 3,-0.2 0.886 104.8 34.5 -42.2 -51.9 -0.8 19.1 -2.6 24 31 A S T >> S+ 0 0 80 1,-0.2 4,-1.9 2,-0.1 3,-0.9 -0.268 75.5 150.8-101.5 49.7 2.3 21.0 -3.8 25 32 A W H <> + 0 0 6 -3,-1.7 4,-3.2 -2,-0.4 -1,-0.2 0.808 67.6 57.0 -56.0 -32.6 0.6 24.4 -4.3 26 33 A R H 34 S+ 0 0 82 -3,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.908 110.2 44.6 -65.3 -40.5 3.8 26.4 -3.6 27 34 A A H <4 S+ 0 0 88 -3,-0.9 -1,-0.2 1,-0.2 -2,-0.2 0.875 122.3 37.2 -70.5 -35.2 5.6 24.6 -6.4 28 35 A V H < S+ 0 0 76 -4,-1.9 -2,-0.2 -6,-0.1 -3,-0.2 0.798 105.0 71.5 -89.0 -31.5 2.7 24.9 -8.8 29 36 A R < - 0 0 86 -4,-3.2 2,-0.3 -5,-0.2 3,-0.1 -0.344 66.6-150.3 -83.7 169.1 1.3 28.4 -8.1 30 37 A S > - 0 0 45 1,-0.1 4,-1.3 -2,-0.1 3,-0.2 -0.893 28.7-110.9-133.6 163.2 3.0 31.6 -9.0 31 38 A L H > S+ 0 0 18 -2,-0.3 4,-2.2 1,-0.2 3,-0.4 0.939 119.5 55.9 -62.1 -43.7 3.0 35.1 -7.5 32 39 A D H > S+ 0 0 101 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.824 100.3 60.3 -53.7 -38.1 1.1 36.4 -10.6 33 40 A N H > S+ 0 0 56 -3,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.925 109.0 41.6 -54.2 -49.6 -1.6 33.8 -9.9 34 41 A W H X S+ 0 0 19 -4,-1.3 4,-2.1 -3,-0.4 -2,-0.2 0.874 113.8 52.7 -70.5 -37.0 -2.3 35.3 -6.4 35 42 A A H X S+ 0 0 4 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.911 111.5 47.2 -60.7 -42.1 -2.1 38.8 -7.8 36 43 A L H X S+ 0 0 103 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.942 109.6 52.5 -64.7 -46.7 -4.6 37.9 -10.5 37 44 A A H X S+ 0 0 21 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.906 110.7 48.1 -60.6 -38.2 -7.0 36.3 -8.0 38 45 A I H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.905 109.0 53.0 -68.0 -40.4 -6.9 39.4 -5.9 39 46 A T H X S+ 0 0 31 -4,-2.0 4,-1.4 2,-0.2 -2,-0.2 0.940 111.4 47.1 -57.5 -48.5 -7.6 41.7 -8.9 40 47 A M H X S+ 0 0 106 -4,-2.5 4,-1.5 1,-0.2 3,-0.4 0.929 112.4 48.4 -62.2 -48.9 -10.6 39.6 -9.8 41 48 A E H X S+ 0 0 23 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.795 104.2 61.3 -59.9 -30.3 -12.0 39.6 -6.2 42 49 A S H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.857 101.9 51.3 -69.6 -35.3 -11.5 43.3 -6.0 43 50 A T H X S+ 0 0 67 -4,-1.4 4,-2.4 -3,-0.4 -1,-0.2 0.902 107.5 53.4 -68.4 -33.2 -13.9 43.8 -8.9 44 51 A E H < S+ 0 0 79 -4,-1.5 4,-0.4 1,-0.2 -2,-0.2 0.904 108.1 51.7 -64.3 -39.5 -16.5 41.6 -7.1 45 52 A L H >< S+ 0 0 0 -4,-2.1 3,-1.9 1,-0.2 4,-0.2 0.958 110.0 47.4 -58.1 -50.5 -16.0 43.8 -4.0 46 53 A L H >< S+ 0 0 25 -4,-2.3 3,-2.1 1,-0.3 5,-0.3 0.860 99.9 67.0 -64.2 -33.8 -16.7 47.0 -6.1 47 54 A D T 3< S+ 0 0 101 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.613 86.2 72.4 -61.0 -11.2 -19.7 45.4 -7.7 48 55 A S T < S+ 0 0 10 -3,-1.9 14,-3.3 -4,-0.4 -1,-0.3 0.640 93.3 69.6 -71.3 -15.0 -21.3 45.6 -4.2 49 56 A Y S < S- 0 0 9 -3,-2.1 2,-2.0 12,-0.2 3,-0.4 -0.687 92.8-112.1-108.0 155.7 -21.6 49.4 -4.6 50 57 A P + 0 0 43 0, 0.0 8,-0.2 0, 0.0 -3,-0.1 -0.465 64.2 138.5 -85.6 66.5 -23.8 51.6 -6.8 51 58 A W + 0 0 84 -2,-2.0 2,-0.3 -5,-0.3 -4,-0.1 0.717 38.9 97.6 -84.0 -23.1 -20.8 52.8 -8.9 52 59 A K - 0 0 62 -3,-0.4 3,-0.3 1,-0.1 0, 0.0 -0.507 54.0-165.2 -76.1 132.0 -22.6 52.5 -12.2 53 60 A W S S+ 0 0 195 -2,-0.3 -1,-0.1 1,-0.2 4,-0.1 0.401 88.2 47.5 -92.1 1.7 -24.0 55.8 -13.5 54 61 A W S S+ 0 0 141 1,-0.2 2,-0.3 2,-0.1 -1,-0.2 0.392 108.5 51.1-122.9 5.1 -26.2 54.0 -16.1 55 62 A K S S- 0 0 109 -3,-0.3 -1,-0.2 1,-0.1 -3,-0.1 -0.999 110.0 -5.6-149.2 136.9 -27.8 51.2 -14.1 56 63 A N S > S- 0 0 117 -2,-0.3 3,-1.5 1,-0.1 -1,-0.1 0.892 75.8-157.6 50.0 52.4 -29.7 50.8 -10.8 57 64 A L T 3 S+ 0 0 125 1,-0.3 -1,-0.1 -4,-0.1 3,-0.1 -0.314 70.9 17.1 -63.7 143.3 -29.3 54.5 -9.8 58 65 A N T 3 S+ 0 0 102 1,-0.2 -1,-0.3 -8,-0.2 2,-0.1 0.697 84.7 150.5 64.6 19.9 -29.7 55.1 -6.1 59 66 A A < - 0 0 46 -3,-1.5 -1,-0.2 1,-0.0 3,-0.0 -0.474 46.1-121.6 -66.9 152.9 -29.2 51.5 -5.2 60 67 A T - 0 0 120 -2,-0.1 2,-0.1 -3,-0.1 -1,-0.0 -0.735 33.0 -89.1 -98.6 152.9 -27.6 51.2 -1.7 61 68 A P - 0 0 32 0, 0.0 2,-1.8 0, 0.0 -12,-0.2 -0.369 28.2-127.7 -61.3 135.6 -24.3 49.3 -1.2 62 69 A D > + 0 0 85 -14,-3.3 4,-1.7 1,-0.2 3,-0.1 -0.593 40.1 168.9 -74.9 75.3 -24.5 45.6 -0.4 63 70 A L H > S+ 0 0 56 -2,-1.8 4,-1.2 1,-0.2 -1,-0.2 0.817 70.6 59.3 -66.3 -29.9 -22.4 46.0 2.7 64 71 A A H >> S+ 0 0 41 1,-0.2 4,-1.0 2,-0.2 3,-0.6 0.945 106.9 46.4 -62.3 -46.3 -23.2 42.4 3.8 65 72 A N H 3> S+ 0 0 24 1,-0.2 4,-2.2 2,-0.2 3,-0.3 0.850 102.4 66.2 -61.8 -36.1 -21.7 41.0 0.6 66 73 A V H 3X S+ 0 0 0 -4,-1.7 4,-2.6 1,-0.2 -1,-0.2 0.868 94.6 58.5 -53.3 -38.5 -18.7 43.4 1.1 67 74 A R H < S+ 0 0 40 -4,-2.6 3,-1.8 1,-0.2 -2,-0.2 0.927 109.2 52.9 -62.3 -49.0 6.5 35.3 -1.5 85 92 A R H 3< S+ 0 0 87 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.856 112.9 46.6 -57.6 -33.0 8.1 34.0 1.6 86 93 A S T 3< S+ 0 0 56 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.417 90.7 102.8 -88.6 -1.1 8.8 30.7 -0.3 87 94 A T S < S- 0 0 20 -3,-1.8 5,-0.1 -4,-0.3 -3,-0.0 -0.733 80.2-114.8 -86.5 127.4 10.2 32.5 -3.4 88 95 A P > - 0 0 61 0, 0.0 3,-2.4 0, 0.0 4,-0.2 -0.339 28.8-115.0 -58.5 143.7 13.9 32.4 -3.8 89 96 A D G > S+ 0 0 148 1,-0.3 3,-1.1 2,-0.2 -2,-0.0 0.766 114.7 55.4 -50.4 -35.2 15.4 35.9 -3.5 90 97 A D G 3 S+ 0 0 140 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.395 106.3 52.5 -84.1 -0.9 16.6 35.9 -7.2 91 98 A E G < S+ 0 0 129 -3,-2.4 -1,-0.3 2,-0.1 -2,-0.2 0.207 80.2 115.3-112.5 6.2 13.1 35.0 -8.4 92 99 A I S < S- 0 0 25 -3,-1.1 5,-0.1 -4,-0.2 2,-0.0 -0.677 72.2-117.7 -78.1 125.4 11.4 38.0 -6.5 93 100 A P > - 0 0 35 0, 0.0 3,-1.5 0, 0.0 4,-0.4 -0.333 12.9-123.3 -71.1 146.9 10.0 40.4 -9.1 94 101 A A G >> S+ 0 0 55 1,-0.3 3,-1.8 2,-0.2 4,-1.5 0.830 106.1 65.6 -52.9 -39.9 11.3 43.9 -9.3 95 102 A A G 34 S+ 0 0 30 1,-0.3 -1,-0.3 2,-0.2 8,-0.1 0.806 101.2 51.1 -57.8 -29.1 7.9 45.6 -8.7 96 103 A S G <4 S+ 0 0 20 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.603 114.3 42.6 -83.2 -12.7 7.8 44.1 -5.2 97 104 A L T <4 S+ 0 0 128 -3,-1.8 -2,-0.2 -4,-0.4 -1,-0.2 0.500 97.0 88.4-106.2 -15.3 11.3 45.5 -4.3 98 105 A K S < S- 0 0 113 -4,-1.5 5,-0.1 1,-0.1 2,-0.0 -0.442 96.9 -76.5 -79.5 160.5 11.1 49.0 -5.9 99 106 A P >> - 0 0 95 0, 0.0 3,-1.7 0, 0.0 4,-0.7 -0.355 40.9-126.4 -52.6 137.8 9.7 52.0 -4.0 100 107 A L H >> S+ 0 0 40 1,-0.3 3,-1.5 2,-0.2 4,-0.8 0.894 108.5 59.2 -57.3 -44.3 5.9 51.7 -3.8 101 108 A K H 34 S+ 0 0 93 1,-0.3 -1,-0.3 2,-0.2 5,-0.1 0.707 102.4 55.1 -54.9 -22.3 5.5 55.3 -5.3 102 109 A E H <4 S+ 0 0 78 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.706 114.7 36.3 -89.7 -18.5 7.4 54.2 -8.4 103 110 A V H << S+ 0 0 45 -3,-1.5 2,-0.3 -4,-0.7 -2,-0.2 0.315 117.4 50.9-115.2 3.8 5.1 51.1 -9.2 104 111 A M < - 0 0 18 -4,-0.8 2,-0.5 -3,-0.1 -1,-0.1 -0.999 58.1-150.8-148.4 135.7 1.8 52.7 -8.1 105 112 A T - 0 0 99 -2,-0.3 2,-0.4 -3,-0.1 35,-0.1 -0.962 33.9-134.5 -96.0 124.1 -0.4 55.8 -8.7 106 113 A T - 0 0 73 -2,-0.5 2,-0.4 -5,-0.1 14,-0.1 -0.712 13.4-145.3 -87.4 129.5 -2.4 56.3 -5.5 107 114 A F - 0 0 60 -2,-0.4 30,-0.1 26,-0.3 29,-0.0 -0.746 15.5-168.3 -95.3 139.2 -6.1 57.1 -5.9 108 115 A L - 0 0 77 -2,-0.4 2,-0.1 29,-0.0 3,-0.0 -0.888 23.8-113.6-123.5 146.8 -7.9 59.5 -3.5 109 116 A P - 0 0 19 0, 0.0 4,-0.1 0, 0.0 21,-0.1 -0.481 24.0-128.2 -70.7 157.3 -11.6 60.3 -3.0 110 117 A A S S+ 0 0 112 -2,-0.1 3,-0.1 2,-0.1 20,-0.0 0.972 89.6 67.2 -66.1 -54.5 -12.7 63.9 -3.8 111 118 A K S S- 0 0 71 1,-0.1 0, 0.0 -3,-0.0 0, 0.0 -0.270 100.2 -94.3 -70.5 150.0 -14.4 64.5 -0.5 112 119 A E + 0 0 107 1,-0.0 2,-0.3 -2,-0.0 -1,-0.1 -0.315 59.4 159.8 -59.6 147.8 -12.4 64.7 2.8 113 120 A C - 0 0 54 -4,-0.1 2,-0.0 -3,-0.1 -1,-0.0 -0.986 42.2 -92.7-167.0 154.6 -12.3 61.3 4.6 114 121 A T E -A 123 0A 94 9,-1.0 9,-1.9 -2,-0.3 2,-0.3 -0.342 40.9-153.0 -63.2 155.6 -10.5 59.1 7.2 115 122 A S E -A 122 0A 49 7,-0.2 7,-0.2 -2,-0.0 4,-0.1 -0.890 18.5-110.4-123.6 161.3 -7.8 56.8 6.0 116 123 A D - 0 0 6 5,-2.0 37,-0.1 -2,-0.3 7,-0.1 -0.287 56.2 -86.3 -64.8 172.4 -6.4 53.5 7.1 117 124 A P S S+ 0 0 88 0, 0.0 -1,-0.0 0, 0.0 36,-0.0 0.883 118.3 56.1 -49.4 -53.3 -2.7 53.8 8.5 118 125 A Y S S- 0 0 121 31,-0.1 3,-0.3 1,-0.1 2,-0.3 -0.189 106.6-102.0 -67.5 175.6 -1.2 53.5 5.0 119 126 A G S S+ 0 0 44 1,-0.2 -1,-0.1 -4,-0.1 3,-0.1 -0.105 98.3 82.2 -91.8 41.3 -2.4 55.9 2.3 120 127 A F S S+ 0 0 20 -2,-0.3 2,-0.4 1,-0.2 17,-0.3 0.741 72.2 49.8-123.9 -30.4 -4.7 53.4 0.6 121 128 A V - 0 0 1 -3,-0.3 -5,-2.0 16,-0.1 2,-0.3 -0.956 63.4-149.2-128.3 144.2 -8.3 52.8 1.9 122 129 A F E -A 115 0A 16 8,-0.5 -7,-0.2 -2,-0.4 5,-0.1 -0.846 18.5 -87.1-127.9 143.8 -10.9 55.4 2.8 123 130 A F E S+A 114 0A 19 -9,-1.9 -9,-1.0 -2,-0.3 2,-0.1 -0.854 90.2 25.3-123.5 152.8 -13.8 55.8 5.3 124 131 A P > - 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0 0 21 -5,-2.0 2,-1.0 -6,-0.1 -1,-0.2 -0.885 67.2-104.5-125.4 163.0 -17.6 43.4 11.4 164 171 A N > - 0 0 33 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 -0.714 30.0-169.8 -88.4 100.5 -15.4 40.6 12.8 165 172 A L H > S+ 0 0 11 -2,-1.0 4,-2.7 1,-0.2 -1,-0.2 0.906 82.7 48.7 -57.7 -48.7 -12.8 39.8 10.1 166 173 A V H > S+ 0 0 4 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.898 110.5 50.8 -64.0 -42.7 -11.4 36.6 11.6 167 174 A A H > S+ 0 0 1 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.913 112.1 47.3 -60.1 -46.5 -14.8 35.1 12.3 168 175 A Y H X S+ 0 0 10 -4,-2.1 4,-2.6 2,-0.2 5,-0.3 0.914 109.2 55.9 -63.0 -39.4 -15.8 35.8 8.7 169 176 A Y H X S+ 0 0 0 -4,-2.7 4,-3.2 1,-0.2 5,-0.2 0.945 108.1 46.6 -59.2 -45.6 -12.5 34.3 7.5 170 177 A I H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.912 111.4 52.0 -64.1 -41.6 -13.1 31.0 9.3 171 178 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.954 115.8 39.6 -57.7 -49.9 -16.7 30.8 8.0 172 179 A K H X S+ 0 0 2 -4,-2.6 4,-3.3 2,-0.2 5,-0.2 0.906 111.7 57.3 -72.1 -37.2 -15.6 31.3 4.3 173 180 A H H X S+ 0 0 0 -4,-3.2 4,-2.2 -5,-0.3 -1,-0.2 0.952 108.9 47.6 -51.6 -47.8 -12.5 29.1 4.8 174 181 A T H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.937 111.2 49.7 -63.1 -44.1 -14.9 26.4 5.9 175 182 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.882 107.6 55.0 -61.4 -38.9 -17.2 27.0 2.9 176 183 A N H X S+ 0 0 28 -4,-3.3 4,-1.7 2,-0.2 -1,-0.2 0.907 109.3 47.1 -60.5 -42.7 -14.1 26.9 0.6 177 184 A C H X S+ 0 0 1 -4,-2.2 4,-1.8 -5,-0.2 -2,-0.2 0.932 110.6 53.0 -57.1 -48.7 -13.3 23.5 2.0 178 185 A I H X S+ 0 0 2 -4,-2.5 4,-1.1 1,-0.2 -2,-0.2 0.881 106.2 52.6 -56.9 -43.9 -16.9 22.4 1.5 179 186 A R H ><>S+ 0 0 14 -4,-2.7 5,-2.2 1,-0.2 3,-0.6 0.920 107.6 51.4 -60.6 -43.8 -16.9 23.4 -2.1 180 187 A Q H ><5S+ 0 0 46 -4,-1.7 3,-0.7 1,-0.2 -1,-0.2 0.872 111.1 48.4 -62.9 -33.9 -13.8 21.3 -2.8 181 188 A L H 3<5S+ 0 0 72 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.750 110.9 54.0 -69.7 -22.7 -15.5 18.3 -1.2 182 189 A S T <<5S- 0 0 46 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.2 0.029 125.6 -84.0-113.9 25.1 -18.6 18.9 -3.3 183 190 A G T <>>S+ 0 0 9 -3,-0.7 5,-1.5 5,-0.1 4,-1.1 0.616 74.1 143.5 90.8 15.7 -17.4 19.0 -6.9 184 191 A Y T >4 -B 196 0B 54 3,-1.3 3,-0.8 -2,-0.8 -3,-0.0 -0.835 69.8 -13.9 -99.8 110.0 -28.9 26.3 -4.9 194 201 A N T 3 S- 0 0 108 -2,-0.7 -1,-0.2 1,-0.2 3,-0.1 0.841 128.8 -55.1 68.0 36.5 -32.6 27.2 -5.2 195 202 A G T 3 S+ 0 0 78 -3,-0.4 2,-0.4 1,-0.2 -1,-0.2 0.218 114.3 113.6 85.8 -13.4 -31.9 30.9 -5.9 196 203 A V E < -B 193 0B 72 -3,-0.8 -3,-1.3 3,-0.0 2,-0.4 -0.738 64.3-131.1 -97.5 135.2 -29.9 31.3 -2.7 197 204 A E E >> -B 192 0B 64 -2,-0.4 3,-1.2 -5,-0.2 4,-0.5 -0.691 13.1-132.8 -83.2 136.1 -26.1 32.0 -2.8 198 205 A D G >4 S+ 0 0 5 -7,-1.9 3,-1.7 -2,-0.4 4,-0.3 0.902 106.3 57.2 -54.5 -45.8 -23.9 29.8 -0.6 199 206 A N G >4 S+ 0 0 6 1,-0.3 3,-1.7 2,-0.2 4,-0.3 0.810 94.9 68.0 -50.0 -36.6 -22.0 32.8 0.8 200 207 A S G X4 S+ 0 0 49 -3,-1.2 3,-0.5 1,-0.3 4,-0.3 0.723 92.2 59.8 -64.7 -20.7 -25.3 34.3 2.0 201 208 A L G 4 S+ 0 0 142 -3,-0.4 3,-0.6 -4,-0.3 4,-0.4 0.800 103.4 64.4 -68.1 -28.1 -26.0 33.4 10.6 205 212 A C G 3< S+ 0 0 8 -4,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.586 108.2 40.0 -68.5 -9.7 -23.0 31.1 11.2 206 213 A I G X S+ 0 0 13 -3,-1.5 3,-1.5 -4,-0.4 -1,-0.2 0.376 83.1 96.4-120.6 1.5 -21.0 34.1 12.9 207 214 A K T < S+ 0 0 86 -3,-0.6 -2,-0.1 -4,-0.5 -3,-0.1 0.874 85.7 52.8 -58.5 -36.9 -23.7 35.9 14.9 208 215 A D T 3 S+ 0 0 98 -4,-0.4 2,-0.5 2,-0.0 -1,-0.2 0.342 91.6 94.0 -83.1 7.0 -22.7 34.0 18.1 209 216 A V < - 0 0 25 -3,-1.5 2,-0.2 -45,-0.0 -45,-0.1 -0.881 59.8-152.1-111.7 129.0 -19.0 34.9 17.9 210 217 A S > - 0 0 61 -2,-0.5 4,-1.7 1,-0.1 5,-0.2 -0.525 24.3-118.7 -96.9 160.9 -17.3 37.9 19.7 211 218 A L H > S+ 0 0 66 1,-0.2 4,-1.0 2,-0.2 5,-0.2 0.940 115.1 46.9 -62.6 -48.3 -14.3 40.0 18.7 212 219 A D H >> S+ 0 0 74 1,-0.2 4,-1.6 2,-0.2 3,-0.7 0.936 110.4 54.1 -59.5 -46.7 -12.4 39.1 22.0 213 220 A E H 34 S+ 0 0 25 1,-0.2 10,-0.3 2,-0.2 -1,-0.2 0.858 106.6 48.9 -56.4 -42.9 -13.2 35.3 21.6 214 221 A V H 3< S+ 0 0 0 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.721 123.2 31.9 -78.1 -18.2 -11.9 34.9 18.1 215 222 A L H << S+ 0 0 40 -4,-1.0 -1,-0.2 -3,-0.7 -2,-0.2 0.460 87.1 119.0-109.7 -9.4 -8.5 36.6 18.8 216 223 A D X - 0 0 82 -4,-1.6 4,-2.6 -5,-0.2 5,-0.2 -0.452 66.3-133.5 -67.3 128.8 -8.2 35.6 22.5 217 224 A A T 4 S+ 0 0 86 1,-0.2 4,-0.2 2,-0.2 -1,-0.1 0.764 103.8 32.3 -55.7 -32.3 -5.0 33.5 22.9 218 225 A D T 4 S+ 0 0 90 2,-0.1 3,-0.4 1,-0.1 4,-0.4 0.896 125.5 40.7 -87.8 -49.4 -6.8 30.9 25.0 219 226 A K T > S+ 0 0 36 1,-0.2 4,-2.1 2,-0.1 5,-0.2 0.603 88.5 88.6 -77.9 -16.1 -10.3 31.0 23.5 220 227 A Y H X S+ 0 0 38 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.877 84.9 52.0 -61.6 -39.1 -9.5 31.3 19.8 221 228 A V H > S+ 0 0 30 -3,-0.4 4,-2.3 1,-0.2 24,-0.2 0.934 112.3 44.6 -64.8 -47.9 -9.3 27.6 18.9 222 229 A Q H > S+ 0 0 72 -4,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.907 115.1 49.9 -60.7 -40.7 -12.7 26.7 20.5 223 230 A A H X S+ 0 0 13 -4,-2.1 4,-1.6 -10,-0.3 -2,-0.2 0.912 111.1 47.8 -66.6 -41.4 -14.3 29.7 18.9 224 231 A W H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.883 110.2 53.5 -66.1 -38.5 -13.0 28.9 15.4 225 232 A N H X S+ 0 0 38 -4,-2.3 4,-2.6 -5,-0.2 -1,-0.2 0.854 106.9 51.5 -62.5 -36.9 -14.1 25.3 15.8 226 233 A S H X S+ 0 0 60 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.848 110.6 47.7 -72.8 -33.2 -17.7 26.5 16.7 227 234 A I H X S+ 0 0 2 -4,-1.6 4,-2.6 2,-0.2 5,-0.2 0.940 112.3 51.5 -68.1 -47.1 -17.8 28.7 13.5 228 235 A M H X S+ 0 0 2 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.940 111.7 44.9 -52.0 -54.4 -16.5 25.7 11.6 229 236 A A H X S+ 0 0 40 -4,-2.6 4,-3.1 1,-0.2 5,-0.3 0.919 110.6 54.8 -58.3 -46.5 -19.2 23.4 12.9 230 237 A N H X S+ 0 0 66 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.920 112.3 44.0 -52.7 -45.1 -21.9 26.1 12.3 231 238 A V H X S+ 0 0 0 -4,-2.6 4,-1.1 2,-0.2 -2,-0.2 0.931 113.9 48.4 -69.6 -45.7 -20.9 26.3 8.7 232 239 A Y H <>S+ 0 0 5 -4,-2.9 5,-2.7 -5,-0.2 3,-0.4 0.899 113.7 48.3 -59.6 -38.4 -20.6 22.6 8.2 233 240 A E H ><5S+ 0 0 55 -4,-3.1 3,-1.4 1,-0.2 -1,-0.2 0.876 105.5 58.1 -70.4 -34.8 -24.0 22.2 9.8 234 241 A A H 3<5S+ 0 0 28 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.718 112.0 41.8 -65.6 -23.3 -25.5 24.9 7.6 235 242 A F T 3<5S- 0 0 35 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.108 112.8-116.7-110.3 18.6 -24.4 22.8 4.5 236 243 A Q T < 5 + 0 0 160 -3,-1.4 2,-0.5 1,-0.2 -3,-0.2 0.841 50.7 174.4 49.0 43.4 -25.5 19.5 6.0 237 244 A I < - 0 0 20 -5,-2.7 -1,-0.2 -6,-0.1 5,-0.1 -0.692 32.7-116.5 -86.9 125.5 -21.9 18.1 5.9 238 245 A K > - 0 0 61 -2,-0.5 3,-1.6 1,-0.1 4,-0.3 -0.211 23.9-115.5 -62.1 148.6 -21.4 14.7 7.5 239 246 A E G > S+ 0 0 83 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.817 112.8 57.8 -51.6 -38.6 -19.1 14.5 10.6 240 247 A S G 3 S+ 0 0 109 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.636 102.1 54.3 -76.0 -16.1 -16.5 12.4 8.8 241 248 A D G < S+ 0 0 83 -3,-1.6 -1,-0.3 2,-0.0 -2,-0.2 0.388 94.4 94.2 -92.5 -1.3 -15.9 15.0 6.0 242 249 A R < - 0 0 88 -3,-1.3 2,-0.3 -4,-0.3 -13,-0.0 -0.529 55.4-160.6 -88.4 156.9 -15.2 17.8 8.5 243 250 A K - 0 0 60 -2,-0.2 2,-0.2 -18,-0.0 -2,-0.0 -0.972 7.4-147.2-128.6 152.1 -11.9 19.1 9.9 244 251 A D > - 0 0 68 -2,-0.3 4,-2.0 1,-0.0 5,-0.1 -0.556 34.8 -97.5-104.4 175.6 -11.2 21.2 13.0 245 252 A A H > S+ 0 0 0 -24,-0.2 4,-3.0 2,-0.2 5,-0.2 0.912 122.0 54.3 -58.6 -48.6 -8.6 23.8 13.6 246 253 A E H > S+ 0 0 95 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.896 107.9 52.0 -55.6 -43.1 -6.2 21.4 15.4 247 254 A R H > S+ 0 0 121 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.932 110.1 46.6 -61.3 -47.7 -6.4 19.2 12.4 248 255 A W H X S+ 0 0 7 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.894 113.3 50.6 -59.8 -40.4 -5.6 22.0 10.0 249 256 A F H X S+ 0 0 33 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.903 110.5 49.9 -63.5 -38.1 -2.7 23.0 12.3 250 257 A A H X S+ 0 0 43 -4,-2.7 4,-1.2 1,-0.2 -2,-0.2 0.889 109.5 49.8 -68.2 -39.7 -1.5 19.4 12.3 251 258 A L H X S+ 0 0 32 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.866 113.3 47.0 -69.0 -35.5 -1.6 19.2 8.5 252 259 A A H X S+ 0 0 2 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.939 108.2 55.2 -68.9 -46.0 0.4 22.4 8.3 253 260 A K H < S+ 0 0 50 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.707 114.0 40.9 -61.9 -23.9 3.0 21.3 10.9 254 261 A E H < S+ 0 0 128 -4,-1.2 -1,-0.2 2,-0.2 -2,-0.2 0.709 109.6 57.5 -95.3 -27.1 3.7 18.1 8.9 255 262 A N H < S+ 0 0 65 -4,-1.6 -2,-0.2 1,-0.2 -3,-0.2 0.867 106.5 51.3 -62.9 -36.7 3.7 20.0 5.6 256 263 A R < 0 0 139 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.711 360.0 360.0 -71.1 -22.9 6.4 22.2 7.1 257 264 A L 0 0 116 -5,-0.2 -3,-0.1 -4,-0.2 0, 0.0 -0.240 360.0 360.0-103.3 360.0 8.3 18.9 8.0