==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-MAR-06 2CJE . COMPND 2 MOLECULE: DUTPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; . AUTHOR O.V.MOROZ,M.J.FOGG,D.GONZALEZ-PACANOWSKA,K.S.WILSON . 258 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12540.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 69.4 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 . 10 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 125 48.4 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 1 0 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 0 103 0, 0.0 155,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-116.6 -5.6 46.1 15.8 2 9 A I - 0 0 29 1,-0.1 5,-0.1 2,-0.0 213,-0.0 -0.587 360.0-111.1 -72.0 127.6 -5.7 42.3 15.0 3 10 A P > - 0 0 54 0, 0.0 4,-2.5 0, 0.0 3,-0.5 -0.264 12.6-123.4 -68.4 145.6 -2.9 40.7 17.1 4 11 A G H > S+ 0 0 60 1,-0.3 4,-2.5 2,-0.2 5,-0.1 0.814 112.7 53.8 -53.0 -38.3 0.2 39.1 15.5 5 12 A A H > S+ 0 0 67 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.903 110.8 46.3 -64.6 -40.3 -0.4 35.8 17.1 6 13 A I H > S+ 0 0 2 -3,-0.5 4,-2.5 2,-0.2 -2,-0.2 0.900 110.4 53.5 -67.8 -42.1 -4.0 35.7 15.6 7 14 A L H X S+ 0 0 35 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.932 107.0 51.7 -57.6 -49.4 -2.7 36.8 12.2 8 15 A H H X S+ 0 0 55 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.938 110.8 49.2 -47.0 -53.4 -0.2 33.8 12.3 9 16 A S H X S+ 0 0 10 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.840 108.1 52.4 -58.9 -40.3 -3.2 31.5 13.1 10 17 A L H X S+ 0 0 1 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.924 106.4 54.3 -60.6 -44.3 -5.2 33.0 10.2 11 18 A A H X S+ 0 0 13 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.911 106.3 53.0 -56.8 -38.7 -2.3 32.3 7.9 12 19 A E H X S+ 0 0 43 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.872 108.2 48.6 -66.1 -39.3 -2.3 28.6 9.1 13 20 A L H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.916 112.8 49.9 -60.5 -44.3 -6.1 28.3 8.2 14 21 A Q H X S+ 0 0 3 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.924 109.1 50.9 -59.3 -48.3 -5.3 29.8 4.8 15 22 A D H X S+ 0 0 11 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.894 110.8 48.5 -57.4 -45.1 -2.5 27.5 4.2 16 23 A G H X S+ 0 0 8 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.888 112.2 48.9 -63.6 -41.1 -4.7 24.4 5.1 17 24 A L H X S+ 0 0 4 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.932 111.8 48.6 -65.3 -45.1 -7.5 25.6 2.8 18 25 A N H X S+ 0 0 9 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.828 110.5 52.1 -60.1 -34.0 -5.0 26.2 -0.1 19 26 A A H < S+ 0 0 22 -4,-1.7 -1,-0.2 2,-0.2 -2,-0.2 0.844 103.9 56.9 -72.6 -35.8 -3.6 22.7 0.6 20 27 A M H < S+ 0 0 58 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.871 111.6 42.5 -60.5 -40.6 -7.1 21.3 0.4 21 28 A I H < S- 0 0 58 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.952 141.4 -1.4 -70.8 -50.6 -7.3 22.9 -3.2 22 29 A D >< - 0 0 56 -4,-2.8 3,-1.3 -5,-0.1 -1,-0.3 -0.924 66.0-143.1-140.5 120.2 -3.7 21.8 -4.1 23 30 A P T 3 S+ 0 0 100 0, 0.0 2,-0.3 0, 0.0 3,-0.2 0.831 103.3 32.6 -52.5 -40.5 -1.4 19.9 -1.7 24 31 A S T >> S+ 0 0 87 1,-0.2 4,-1.4 -5,-0.1 3,-0.6 -0.461 76.2 151.8-113.2 62.0 1.8 21.7 -2.9 25 32 A W H <> + 0 0 6 -3,-1.3 4,-2.8 -2,-0.3 -1,-0.2 0.732 66.4 59.6 -63.6 -29.6 0.1 25.0 -3.7 26 33 A R H 34 S+ 0 0 81 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.838 107.8 48.1 -65.3 -34.3 3.3 27.0 -3.0 27 34 A A H <4 S+ 0 0 85 -3,-0.6 -2,-0.2 1,-0.1 -1,-0.2 0.854 122.2 32.1 -73.0 -35.3 5.0 25.0 -5.8 28 35 A V H < S+ 0 0 83 -4,-1.4 -2,-0.2 -6,-0.1 -3,-0.2 0.794 104.3 76.7 -98.0 -31.5 2.2 25.4 -8.3 29 36 A R < - 0 0 85 -4,-2.8 2,-0.2 -5,-0.2 3,-0.0 -0.514 65.6-149.9 -79.3 146.3 0.7 28.8 -7.6 30 37 A S > - 0 0 48 -2,-0.2 4,-1.1 1,-0.1 53,-0.1 -0.679 27.5-112.4-105.6 167.7 2.4 32.1 -8.7 31 38 A L H > S+ 0 0 16 -2,-0.2 4,-1.8 1,-0.2 3,-0.2 0.875 119.3 57.5 -62.7 -36.5 2.4 35.6 -7.2 32 39 A D H > S+ 0 0 94 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.873 98.2 60.1 -62.9 -38.6 0.5 36.7 -10.3 33 40 A N H > S+ 0 0 56 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.884 108.0 44.0 -52.5 -49.0 -2.3 34.2 -9.5 34 41 A W H X S+ 0 0 18 -4,-1.1 4,-2.0 2,-0.2 -1,-0.2 0.850 113.0 51.5 -71.5 -34.4 -3.0 35.8 -6.1 35 42 A A H X S+ 0 0 4 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.904 111.3 47.6 -65.5 -44.4 -2.8 39.3 -7.6 36 43 A L H X S+ 0 0 102 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.938 110.3 52.0 -58.3 -48.8 -5.3 38.4 -10.3 37 44 A A H X S+ 0 0 19 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.894 110.3 48.7 -61.3 -37.2 -7.6 36.8 -7.7 38 45 A I H X S+ 0 0 0 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.922 109.4 53.5 -65.6 -41.1 -7.5 40.0 -5.7 39 46 A T H X S+ 0 0 31 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.908 108.8 48.9 -58.1 -43.6 -8.2 42.0 -8.8 40 47 A M H X S+ 0 0 107 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.877 112.5 46.7 -68.9 -37.2 -11.3 39.9 -9.5 41 48 A E H X S+ 0 0 22 -4,-1.7 4,-2.3 -5,-0.2 -1,-0.2 0.753 105.8 60.9 -72.4 -26.1 -12.6 40.2 -6.0 42 49 A S H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.921 107.6 43.3 -69.9 -38.9 -12.0 44.0 -6.0 43 50 A T H X S+ 0 0 65 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.857 110.8 55.4 -73.0 -36.5 -14.4 44.4 -9.0 44 51 A E H < S+ 0 0 72 -4,-1.7 4,-0.4 2,-0.2 -2,-0.2 0.944 109.9 48.2 -53.2 -49.5 -16.9 42.0 -7.3 45 52 A L H >< S+ 0 0 0 -4,-2.3 3,-1.7 1,-0.2 -2,-0.2 0.952 110.8 49.3 -57.4 -49.4 -16.6 44.4 -4.4 46 53 A L H >< S+ 0 0 24 -4,-2.3 3,-1.7 1,-0.3 5,-0.4 0.811 101.2 63.4 -63.2 -28.9 -17.1 47.5 -6.6 47 54 A D T 3< S+ 0 0 102 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.572 88.3 72.4 -74.2 -8.1 -20.2 46.0 -8.3 48 55 A S T < S+ 0 0 11 -3,-1.7 14,-2.6 -4,-0.4 -1,-0.3 0.575 92.5 70.7 -71.7 -15.4 -21.8 46.0 -4.8 49 56 A Y S < S- 0 0 9 -3,-1.7 2,-2.4 12,-0.2 3,-0.4 -0.761 93.9-111.5-106.8 152.6 -22.1 49.8 -5.2 50 57 A P + 0 0 43 0, 0.0 8,-0.2 0, 0.0 -3,-0.1 -0.364 65.8 138.0 -78.2 63.9 -24.4 51.9 -7.4 51 58 A W + 0 0 85 -2,-2.4 2,-0.2 -5,-0.4 -4,-0.1 0.753 37.3 98.4 -80.0 -28.1 -21.4 53.1 -9.5 52 59 A K - 0 0 57 -3,-0.4 3,-0.3 1,-0.1 -5,-0.0 -0.426 53.9-165.3 -67.8 128.0 -23.1 52.8 -12.9 53 60 A W S S+ 0 0 192 -2,-0.2 -1,-0.1 1,-0.2 4,-0.1 0.437 89.5 45.3 -89.4 1.6 -24.5 56.1 -14.2 54 61 A W S S+ 0 0 143 1,-0.2 2,-0.3 2,-0.1 -1,-0.2 0.368 108.3 55.6-123.8 3.0 -26.6 54.3 -16.8 55 62 A K S S- 0 0 103 -3,-0.3 -1,-0.2 1,-0.1 -3,-0.1 -0.999 110.2 -12.5-143.9 136.3 -28.2 51.4 -14.8 56 63 A N S > S- 0 0 118 -2,-0.3 3,-1.1 1,-0.1 -1,-0.1 0.873 75.3-157.4 45.4 54.6 -30.3 51.0 -11.6 57 64 A L T 3 S+ 0 0 117 1,-0.2 -1,-0.1 -4,-0.1 -4,-0.1 -0.316 71.1 21.7 -63.2 145.5 -29.8 54.6 -10.4 58 65 A N T 3 S+ 0 0 166 -8,-0.2 -1,-0.2 1,-0.2 2,-0.2 0.751 83.0 151.6 63.2 25.6 -30.3 55.2 -6.7 59 66 A A < - 0 0 44 -3,-1.1 -1,-0.2 1,-0.1 3,-0.0 -0.548 47.3-116.4 -72.2 150.1 -29.7 51.5 -5.8 60 67 A T - 0 0 124 -2,-0.2 2,-0.1 -11,-0.1 -1,-0.1 -0.668 31.5 -98.2 -83.0 149.2 -28.3 51.1 -2.3 61 68 A P - 0 0 29 0, 0.0 2,-1.6 0, 0.0 -12,-0.2 -0.441 28.3-129.2 -58.5 135.1 -24.8 49.7 -1.7 62 69 A D > + 0 0 85 -14,-2.6 4,-1.6 1,-0.2 3,-0.3 -0.675 37.3 171.1 -85.1 81.4 -25.0 46.0 -0.8 63 70 A L H > S+ 0 0 55 -2,-1.6 4,-2.0 1,-0.2 -1,-0.2 0.779 72.1 63.6 -65.0 -31.7 -22.8 46.5 2.2 64 71 A A H > S+ 0 0 37 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.909 106.1 44.6 -58.3 -42.7 -23.6 42.9 3.3 65 72 A N H > S+ 0 0 32 -3,-0.3 4,-2.4 1,-0.2 3,-0.4 0.854 106.3 60.9 -70.1 -34.3 -21.9 41.7 0.1 66 73 A V H X S+ 0 0 0 -4,-1.6 4,-2.5 1,-0.2 -2,-0.2 0.895 98.0 58.9 -60.5 -40.5 -19.0 44.1 0.6 67 74 A R H X S+ 0 0 80 -4,-2.0 4,-1.5 1,-0.2 -1,-0.2 0.882 109.8 42.7 -50.2 -44.3 -18.2 42.4 3.9 68 75 A I H X S+ 0 0 3 -4,-0.8 4,-2.2 -3,-0.4 -2,-0.2 0.869 110.8 54.0 -79.9 -36.9 -17.7 39.1 2.1 69 76 A E H X S+ 0 0 6 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.900 107.0 52.8 -61.1 -39.9 -15.8 40.6 -0.8 70 77 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.916 110.5 47.6 -56.2 -47.0 -13.4 42.1 1.8 71 78 A V H X S+ 0 0 1 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.809 108.7 54.0 -65.8 -36.6 -12.9 38.7 3.3 72 79 A D H X S+ 0 0 11 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.916 109.7 47.2 -63.2 -44.1 -12.4 37.1 -0.1 73 80 A I H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.908 109.6 55.9 -62.9 -40.1 -9.6 39.7 -0.8 74 81 A F H X S+ 0 0 2 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.921 104.4 52.0 -54.2 -50.1 -8.2 38.8 2.6 75 82 A H H X S+ 0 0 5 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.928 114.1 42.6 -50.2 -52.5 -8.0 35.1 1.7 76 83 A F H X S+ 0 0 57 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.767 113.4 52.6 -72.5 -28.2 -6.0 35.8 -1.4 77 84 A S H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.852 108.2 48.7 -74.3 -43.3 -3.8 38.4 0.3 78 85 A L H X S+ 0 0 7 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.928 113.3 51.2 -58.6 -44.0 -2.8 36.1 3.1 79 86 A S H X S+ 0 0 0 -4,-1.9 4,-1.9 -5,-0.3 -2,-0.2 0.892 112.6 43.0 -60.0 -49.5 -2.1 33.6 0.4 80 87 A G H X S+ 0 0 0 -4,-2.0 4,-2.9 2,-0.2 -1,-0.2 0.859 110.7 55.7 -62.5 -39.9 0.1 36.0 -1.6 81 88 A A H X S+ 0 0 3 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.949 112.8 42.5 -64.8 -40.3 1.8 37.3 1.5 82 89 A M H X S+ 0 0 4 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.785 111.2 54.1 -78.4 -22.7 2.8 33.7 2.3 83 90 A Q H < S+ 0 0 13 -4,-1.9 4,-0.5 2,-0.2 -2,-0.2 0.912 108.9 52.2 -65.5 -42.9 3.8 32.9 -1.3 84 91 A M H >< S+ 0 0 36 -4,-2.9 3,-2.0 1,-0.2 -2,-0.2 0.963 107.4 49.7 -56.7 -54.1 6.0 36.0 -1.1 85 92 A R H 3< S+ 0 0 156 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.831 112.1 49.5 -53.1 -35.1 7.7 34.7 2.0 86 93 A S T 3< S+ 0 0 61 -4,-1.3 -1,-0.3 -5,-0.1 -2,-0.2 0.413 89.5 101.3 -86.4 -4.1 8.3 31.3 0.4 87 94 A T S < S- 0 0 22 -3,-2.0 5,-0.1 -4,-0.5 2,-0.0 -0.741 80.8-114.0 -83.9 131.0 9.8 32.9 -2.8 88 95 A P >> - 0 0 61 0, 0.0 3,-2.8 0, 0.0 4,-0.6 -0.372 27.7-114.2 -61.8 145.3 13.6 32.8 -3.1 89 96 A D G >4 S+ 0 0 150 1,-0.3 3,-1.0 2,-0.2 -2,-0.0 0.803 116.8 56.7 -51.6 -39.2 15.1 36.2 -3.0 90 97 A D G 34 S+ 0 0 140 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.502 106.8 50.2 -73.3 -6.9 16.4 35.8 -6.6 91 98 A E G <4 S+ 0 0 129 -3,-2.8 -1,-0.2 2,-0.1 -2,-0.2 0.367 79.8 120.0-107.9 -0.3 12.7 35.2 -7.8 92 99 A I S << S- 0 0 33 -3,-1.0 2,-0.1 -4,-0.6 5,-0.1 -0.467 71.5-112.9 -62.0 127.7 11.2 38.2 -6.1 93 100 A P > - 0 0 25 0, 0.0 3,-1.1 0, 0.0 4,-0.4 -0.417 14.3-130.9 -65.2 139.2 9.5 40.5 -8.7 94 101 A A G >> S+ 0 0 76 1,-0.2 4,-1.8 2,-0.2 3,-1.3 0.791 103.2 65.6 -57.9 -34.0 11.2 43.9 -9.1 95 102 A A G 34 S+ 0 0 34 1,-0.2 -1,-0.2 2,-0.2 8,-0.1 0.784 99.0 53.8 -65.0 -24.9 7.9 45.7 -8.9 96 103 A S G <4 S+ 0 0 18 -3,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.562 113.0 42.7 -82.5 -9.9 7.6 44.6 -5.2 97 104 A L T <4 S+ 0 0 127 -3,-1.3 -2,-0.2 -4,-0.4 -1,-0.2 0.600 93.2 95.0-108.3 -18.6 11.0 46.0 -4.3 98 105 A K S < S- 0 0 44 -4,-1.8 5,-0.1 1,-0.1 -3,-0.0 -0.314 96.9 -82.7 -61.0 155.0 10.7 49.3 -6.3 99 106 A P > - 0 0 77 0, 0.0 3,-1.2 0, 0.0 4,-0.4 -0.372 41.5-122.2 -56.7 142.8 9.6 52.3 -4.2 100 107 A L G >> S+ 0 0 38 1,-0.3 3,-1.9 2,-0.2 4,-1.0 0.924 109.7 56.3 -57.3 -50.3 5.8 52.3 -3.9 101 108 A K G 34 S+ 0 0 94 1,-0.3 -1,-0.3 2,-0.2 5,-0.1 0.675 105.1 58.2 -53.4 -16.5 5.2 55.8 -5.5 102 109 A E G <4 S+ 0 0 143 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.617 108.3 40.7 -93.5 -17.6 7.1 54.4 -8.5 103 110 A V T <4 S+ 0 0 47 -3,-1.9 2,-0.3 -4,-0.4 -2,-0.2 0.400 119.3 32.5-113.2 -3.8 4.9 51.4 -9.3 104 111 A M < - 0 0 14 -4,-1.0 2,-0.5 40,-0.0 -1,-0.2 -0.993 60.5-139.9-146.4 154.0 1.4 53.0 -8.8 105 112 A T - 0 0 95 -2,-0.3 2,-0.4 -3,-0.1 35,-0.1 -0.979 34.4-126.9-107.2 133.3 -0.5 56.3 -9.0 106 113 A T - 0 0 66 -2,-0.5 2,-0.3 -5,-0.1 14,-0.1 -0.650 14.6-142.8 -85.4 126.3 -2.8 56.8 -6.1 107 114 A F - 0 0 58 -2,-0.4 30,-0.1 26,-0.3 -1,-0.0 -0.689 18.3-168.5 -86.6 144.1 -6.5 57.5 -6.8 108 115 A L - 0 0 121 -2,-0.3 22,-0.1 29,-0.0 12,-0.0 -0.993 23.9-114.2-133.9 136.5 -8.2 60.0 -4.5 109 116 A P - 0 0 20 0, 0.0 4,-0.1 0, 0.0 21,-0.1 -0.299 26.3-123.6 -65.7 160.6 -11.9 60.8 -4.1 110 117 A A S S+ 0 0 116 2,-0.1 2,-0.1 0, 0.0 20,-0.0 0.877 90.6 68.2 -67.3 -38.9 -12.9 64.4 -5.1 111 118 A K S S- 0 0 73 1,-0.1 2,-0.1 0, 0.0 0, 0.0 -0.409 96.9 -91.0 -89.7 158.6 -14.4 65.1 -1.7 112 119 A E + 0 0 108 -2,-0.1 2,-0.3 1,-0.0 -1,-0.1 -0.373 60.7 140.7 -68.5 140.9 -12.7 65.5 1.6 113 120 A C - 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0 0 33 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 -0.731 33.5-172.1 -83.8 97.6 -16.0 41.6 12.6 165 172 A L H > S+ 0 0 12 -2,-1.0 4,-2.4 1,-0.2 -1,-0.2 0.936 83.6 47.4 -56.1 -50.4 -13.4 40.9 9.9 166 173 A V H > S+ 0 0 4 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.881 109.5 52.6 -65.3 -40.2 -12.0 37.8 11.6 167 174 A A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.945 112.4 45.3 -59.3 -47.4 -15.4 36.3 12.3 168 175 A Y H X S+ 0 0 3 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.863 109.6 55.8 -64.2 -37.7 -16.4 36.7 8.7 169 176 A Y H X S+ 0 0 0 -4,-2.4 4,-3.6 2,-0.2 5,-0.2 0.949 108.7 47.7 -56.8 -49.5 -13.1 35.2 7.6 170 177 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.928 113.2 48.3 -60.7 -45.8 -13.7 32.1 9.7 171 178 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.936 116.9 40.7 -56.2 -52.3 -17.3 31.8 8.2 172 179 A K H X S+ 0 0 2 -4,-2.9 4,-2.9 2,-0.2 -2,-0.2 0.874 111.0 57.5 -69.8 -37.5 -16.1 32.2 4.6 173 180 A H H X S+ 0 0 0 -4,-3.6 4,-1.8 -5,-0.3 -1,-0.2 0.930 109.1 47.3 -51.2 -45.5 -13.1 30.0 5.2 174 181 A T H X S+ 0 0 0 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.924 111.1 49.9 -65.3 -45.1 -15.6 27.3 6.3 175 182 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.888 106.8 56.0 -58.3 -40.6 -17.7 27.9 3.2 176 183 A N H X S+ 0 0 28 -4,-2.9 4,-1.5 1,-0.2 -1,-0.2 0.898 108.0 47.9 -61.6 -40.5 -14.7 27.6 1.0 177 184 A C H X S+ 0 0 1 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.929 110.4 53.0 -58.5 -48.4 -13.9 24.2 2.5 178 185 A I H X S+ 0 0 2 -4,-2.2 4,-1.2 1,-0.2 -2,-0.2 0.897 105.4 52.1 -56.6 -47.2 -17.5 23.2 1.9 179 186 A R H ><>S+ 0 0 19 -4,-2.5 5,-2.1 1,-0.2 3,-0.5 0.901 108.5 52.9 -57.9 -39.0 -17.5 24.1 -1.8 180 187 A Q H ><5S+ 0 0 43 -4,-1.5 3,-0.7 1,-0.2 -2,-0.2 0.891 111.0 46.6 -64.7 -37.5 -14.4 22.0 -2.1 181 188 A L H 3<5S+ 0 0 68 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.676 112.5 51.6 -69.7 -21.9 -16.2 19.0 -0.5 182 189 A S T <<5S- 0 0 48 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.056 124.7 -81.1-117.3 22.0 -19.3 19.5 -2.7 183 190 A G T < >S+ 0 0 11 -3,-0.7 6,-1.2 -4,-0.1 5,-0.9 0.699 73.0 143.4 93.2 24.0 -18.1 19.6 -6.3 184 191 A Y T 5S- 0 0 89 1,-0.0 3,-0.6 0, 0.0 0, 0.0 -0.362 110.2 -92.9 -84.9 174.3 -16.2 19.6 -11.2 187 194 A G T 3 5S+ 0 0 87 1,-0.2 -3,-0.1 -2,-0.1 -2,-0.1 0.356 101.5 87.9 -71.5 16.1 -19.3 21.2 -12.8 188 195 A S T 3 < + 0 0 82 -5,-0.9 -1,-0.2 2,-0.1 -4,-0.2 0.545 45.1 106.0-111.5 -13.7 -21.6 20.3 -9.9 189 196 A Y < - 0 0 45 -6,-1.2 2,-0.8 -3,-0.6 3,-0.1 -0.395 56.1-143.7 -61.3 138.8 -21.9 22.8 -7.0 190 197 A V + 0 0 86 1,-0.2 3,-0.2 -8,-0.2 -1,-0.1 -0.873 23.3 174.5-102.9 95.5 -25.1 24.8 -6.9 191 198 A K S S+ 0 0 62 -2,-0.8 7,-2.2 1,-0.2 2,-0.6 0.866 76.3 40.4 -67.1 -38.8 -23.8 28.2 -5.6 192 199 A V E S+B 197 0B 85 5,-0.2 2,-0.6 -3,-0.1 -1,-0.2 -0.917 76.2 179.9-117.0 101.4 -27.3 29.8 -6.0 193 200 A N E > S-B 196 0B 113 3,-1.6 3,-0.7 -2,-0.6 -3,-0.0 -0.915 74.0 -9.2-110.2 113.7 -29.9 27.4 -4.8 194 201 A N T 3 S- 0 0 78 -2,-0.6 -1,-0.2 1,-0.2 3,-0.1 0.599 131.3 -56.3 74.7 14.0 -33.5 28.7 -5.0 195 202 A G T 3 S+ 0 0 69 1,-0.2 2,-0.5 -3,-0.1 -1,-0.2 0.472 112.7 113.8 95.5 3.9 -32.2 32.2 -5.9 196 203 A V E < -B 193 0B 78 -3,-0.7 -3,-1.6 3,-0.0 -1,-0.2 -0.940 62.9-132.2-114.0 121.3 -30.0 32.5 -2.7 197 204 A E E > -B 192 0B 66 -2,-0.5 3,-1.6 -5,-0.2 4,-0.4 -0.411 19.6-123.9 -65.6 139.5 -26.2 32.7 -3.1 198 205 A D G > S+ 0 0 6 -7,-2.2 3,-1.9 1,-0.3 4,-0.3 0.886 109.9 61.8 -51.4 -42.1 -24.3 30.5 -0.6 199 206 A N G > S+ 0 0 5 1,-0.3 3,-1.4 2,-0.2 4,-0.3 0.774 90.9 67.9 -52.2 -33.3 -22.4 33.5 0.7 200 207 A S G < S+ 0 0 56 -3,-1.6 3,-0.4 1,-0.2 4,-0.3 0.632 89.5 63.6 -72.0 -11.5 -25.6 35.1 1.9 201 208 A L G <> S+ 0 0 54 -3,-1.9 4,-0.5 -4,-0.4 3,-0.4 0.638 86.1 76.8 -77.6 -15.9 -26.1 32.3 4.6 202 209 A L H <> S+ 0 0 0 -3,-1.4 4,-0.6 -4,-0.3 3,-0.4 0.719 77.8 69.6 -71.0 -25.1 -22.9 33.4 6.4 203 210 A H H >4 S+ 0 0 47 -3,-0.4 3,-1.1 -4,-0.3 -1,-0.2 0.911 98.3 48.9 -65.6 -43.6 -24.4 36.5 8.1 204 211 A N H >4 S+ 0 0 151 -3,-0.4 3,-0.6 -4,-0.3 -1,-0.2 0.700 103.7 64.0 -68.7 -18.7 -26.6 34.5 10.5 205 212 A C H 3< S+ 0 0 7 -4,-0.5 -1,-0.2 -3,-0.4 -2,-0.2 0.679 104.4 44.0 -79.3 -17.4 -23.5 32.3 11.4 206 213 A I T X< S+ 0 0 20 -3,-1.1 3,-0.8 -4,-0.6 -1,-0.2 0.150 79.8 105.5-113.9 16.5 -21.6 35.2 13.0 207 214 A K T < S+ 0 0 67 -3,-0.6 -1,-0.1 1,-0.2 -2,-0.1 0.824 83.9 42.0 -68.9 -35.1 -24.4 37.0 15.0 208 215 A D T 3 S+ 0 0 111 -4,-0.2 2,-0.5 -3,-0.2 -1,-0.2 0.270 90.0 104.6 -97.4 9.3 -23.2 35.8 18.5 209 216 A V < - 0 0 19 -3,-0.8 2,-0.1 4,-0.0 -45,-0.1 -0.824 57.5-152.1 -92.7 125.6 -19.4 36.3 18.0 210 217 A S > - 0 0 50 -2,-0.5 4,-1.4 1,-0.1 5,-0.1 -0.463 26.1-117.7 -86.0 163.7 -17.9 39.4 19.7 211 218 A L H > S+ 0 0 41 2,-0.2 4,-1.0 -2,-0.1 -1,-0.1 0.849 118.4 51.1 -63.5 -38.2 -14.8 41.3 18.5 212 219 A D H >> S+ 0 0 67 2,-0.2 4,-1.8 1,-0.2 3,-1.1 0.983 106.4 50.9 -61.6 -64.2 -13.2 40.2 21.9 213 220 A E H 34 S+ 0 0 80 1,-0.2 10,-0.3 2,-0.2 3,-0.2 0.867 112.1 48.1 -36.0 -51.1 -14.0 36.5 21.6 214 221 A V H 3< S+ 0 0 0 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.758 121.0 33.4 -75.7 -23.4 -12.5 36.3 18.1 215 222 A L H << S+ 0 0 50 -3,-1.1 2,-0.2 -4,-1.0 -1,-0.2 0.461 89.1 113.2-109.5 -6.5 -9.2 38.2 18.9 216 223 A D X - 0 0 75 -4,-1.8 4,-2.3 -3,-0.2 3,-0.3 -0.521 64.0-139.2 -77.8 136.1 -8.6 37.0 22.5 217 224 A A T 4 S+ 0 0 71 1,-0.2 4,-0.2 -2,-0.2 -1,-0.1 0.784 102.4 33.9 -68.5 -30.6 -5.6 34.8 22.9 218 225 A D T 4 S+ 0 0 164 2,-0.1 -1,-0.2 1,-0.1 4,-0.2 0.471 126.1 41.1-100.3 -8.3 -7.3 32.4 25.4 219 226 A K T > S+ 0 0 33 -3,-0.3 4,-1.9 -7,-0.2 -2,-0.2 0.639 91.0 84.1-109.5 -19.1 -10.8 32.6 23.8 220 227 A Y H X S+ 0 0 34 -4,-2.3 4,-3.2 2,-0.2 5,-0.2 0.830 83.0 53.7 -67.4 -41.5 -10.2 32.6 20.1 221 228 A V H > S+ 0 0 40 -4,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.971 114.3 44.3 -55.6 -55.0 -9.9 28.9 19.2 222 229 A Q H > S+ 0 0 69 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.896 113.7 50.6 -54.0 -46.0 -13.2 28.1 20.9 223 230 A A H X S+ 0 0 7 -4,-1.9 4,-1.4 -10,-0.3 3,-0.3 0.913 111.5 47.4 -62.4 -42.6 -14.8 31.2 19.3 224 231 A W H X S+ 0 0 0 -4,-3.2 4,-2.5 1,-0.2 -2,-0.2 0.915 109.2 55.3 -63.4 -43.5 -13.6 30.2 15.8 225 232 A N H X S+ 0 0 38 -4,-2.7 4,-2.0 -5,-0.2 -1,-0.2 0.759 105.8 50.3 -60.7 -32.7 -14.8 26.6 16.3 226 233 A S H X S+ 0 0 52 -4,-1.4 4,-1.8 -3,-0.3 -1,-0.2 0.772 110.5 49.8 -81.3 -30.5 -18.3 27.7 17.1 227 234 A I H X S+ 0 0 0 -4,-1.4 4,-1.8 -5,-0.2 -2,-0.2 0.918 111.2 49.7 -65.5 -46.6 -18.4 29.9 13.9 228 235 A M H X S+ 0 0 2 -4,-2.5 4,-2.5 1,-0.2 3,-0.4 0.958 110.2 49.6 -59.2 -50.6 -17.2 26.9 11.9 229 236 A A H X S+ 0 0 30 -4,-2.0 4,-2.8 1,-0.2 -1,-0.2 0.898 107.2 55.8 -53.3 -48.2 -19.8 24.6 13.3 230 237 A N H X S+ 0 0 39 -4,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.872 110.8 44.6 -48.0 -44.4 -22.6 27.2 12.6 231 238 A V H X S+ 0 0 0 -4,-1.8 4,-1.1 -3,-0.4 -2,-0.2 0.926 113.2 48.3 -73.1 -47.1 -21.6 27.2 8.9 232 239 A Y H <>S+ 0 0 3 -4,-2.5 5,-3.2 2,-0.2 3,-0.4 0.903 115.2 47.8 -54.7 -43.4 -21.3 23.4 8.5 233 240 A E H ><5S+ 0 0 105 -4,-2.8 3,-2.4 -5,-0.2 -2,-0.2 0.951 106.7 55.7 -62.0 -49.8 -24.7 23.3 10.2 234 241 A A H 3<5S+ 0 0 28 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.678 113.4 42.1 -57.6 -21.0 -26.1 25.9 7.9 235 242 A F T 3<5S- 0 0 36 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.174 112.1-118.8-112.4 14.7 -25.1 23.8 4.9 236 243 A Q T < 5 + 0 0 164 -3,-2.4 2,-0.4 1,-0.2 -3,-0.2 0.863 50.3 176.8 51.9 41.7 -26.2 20.5 6.5 237 244 A I < - 0 0 23 -5,-3.2 -1,-0.2 -6,-0.1 5,-0.1 -0.649 33.1-108.3 -82.8 131.2 -22.6 19.1 6.4 238 245 A K > - 0 0 95 -2,-0.4 3,-1.7 1,-0.1 4,-0.4 -0.248 21.4-125.7 -52.1 137.1 -21.8 15.6 7.9 239 246 A E G > S+ 0 0 140 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.839 110.7 62.0 -51.1 -36.6 -19.8 15.7 11.1 240 247 A S G 3 S+ 0 0 101 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.679 103.1 49.7 -68.8 -18.6 -17.2 13.4 9.4 241 248 A D G < S+ 0 0 75 -3,-1.7 -1,-0.3 2,-0.0 -2,-0.2 0.454 93.4 96.3 -98.4 -2.3 -16.5 16.1 6.8 242 249 A R < - 0 0 47 -3,-1.3 2,-0.3 -4,-0.4 -13,-0.0 -0.524 53.2-165.2 -87.6 153.7 -16.0 18.9 9.3 243 250 A K - 0 0 71 -2,-0.2 2,-0.2 -18,-0.0 -2,-0.0 -0.911 9.0-144.7-126.8 155.4 -12.6 20.1 10.5 244 251 A D > - 0 0 63 -2,-0.3 4,-1.6 -16,-0.0 5,-0.1 -0.596 35.0 -92.7-111.3-179.3 -12.0 22.3 13.5 245 252 A A H > S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.919 124.1 50.9 -61.2 -45.0 -9.3 24.9 14.1 246 253 A E H > S+ 0 0 82 1,-0.3 4,-3.1 2,-0.2 5,-0.3 0.887 104.8 57.4 -64.3 -35.8 -6.8 22.5 15.8 247 254 A R H > S+ 0 0 102 2,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.926 111.3 44.3 -56.6 -41.0 -7.2 20.1 12.9 248 255 A W H X S+ 0 0 4 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.915 113.1 49.0 -67.6 -46.6 -6.1 23.2 10.7 249 256 A F H X S+ 0 0 39 -4,-2.9 4,-2.0 2,-0.2 -2,-0.2 0.889 113.3 49.2 -58.8 -39.5 -3.2 24.1 13.1 250 257 A A H X S+ 0 0 42 -4,-3.1 4,-1.9 2,-0.2 5,-0.3 0.888 108.8 50.2 -67.0 -45.6 -2.1 20.5 13.1 251 258 A L H X S+ 0 0 28 -4,-2.2 4,-1.7 -5,-0.3 -1,-0.2 0.823 111.4 53.3 -60.8 -27.4 -2.1 20.2 9.3 252 259 A A H < S+ 0 0 2 -4,-1.5 -2,-0.2 2,-0.2 -1,-0.2 0.933 109.2 43.3 -75.9 -49.6 -0.1 23.4 9.3 253 260 A K H >< S+ 0 0 52 -4,-2.0 3,-1.0 1,-0.2 -2,-0.2 0.955 119.6 44.4 -58.6 -50.9 2.8 22.3 11.6 254 261 A E H 3< S+ 0 0 119 -4,-1.9 3,-0.2 1,-0.3 2,-0.2 0.910 110.7 54.1 -59.7 -44.8 3.0 18.9 9.9 255 262 A N T 3< S+ 0 0 67 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.1 -0.117 83.4 79.3-100.1 35.5 2.9 20.1 6.4 256 263 A R S < S+ 0 0 147 -3,-1.0 2,-0.3 -2,-0.2 -1,-0.3 -0.358 77.0 92.7-118.0 44.9 5.6 22.7 6.4 257 264 A L 0 0 134 -3,-0.2 -1,-0.0 0, 0.0 -4,-0.0 -0.852 360.0 360.0-134.5 95.3 7.9 19.6 6.0 258 265 A A 0 0 136 -2,-0.3 -3,-0.1 -3,-0.0 0, 0.0 -0.301 360.0 360.0 -80.0 360.0 8.7 18.9 2.3