==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 03-FEB-12 4DKB . COMPND 2 MOLECULE: DEOXYURIDINE TRIPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI; . AUTHOR G.R.HEMSWORTH,D.GONZALEZ-PACANOWSKA,K.S.WILSON . 223 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11269.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 165 74.0 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 . 3 1.3 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 . 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 . 6 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 119 53.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.2 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 2 0 0 0 0 0 0 0 0 0 2 2 1 1 0 0 1 0 0 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 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 7 A V 0 0 120 0, 0.0 2,-0.3 0, 0.0 130,-0.1 0.000 360.0 360.0 360.0 126.7 -0.7 -0.4 6.4 2 8 A S - 0 0 100 128,-0.1 2,-0.2 129,-0.1 125,-0.0 -0.969 360.0-110.5-150.8 167.5 1.4 2.7 6.2 3 9 A L - 0 0 38 -2,-0.3 187,-0.0 1,-0.1 127,-0.0 -0.573 49.5 -84.4 -93.7 159.5 1.5 6.2 4.7 4 10 A S > - 0 0 57 -2,-0.2 4,-2.6 1,-0.1 3,-0.4 -0.420 39.4-122.6 -53.5 140.1 4.0 7.2 2.1 5 11 A P H > S+ 0 0 105 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.806 113.8 55.3 -57.6 -32.5 7.2 8.4 3.8 6 12 A L H > S+ 0 0 99 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.876 109.1 46.8 -68.5 -38.5 6.9 11.7 2.1 7 13 A I H > S+ 0 0 4 -3,-0.4 4,-2.3 2,-0.2 5,-0.2 0.941 112.6 49.5 -67.7 -46.7 3.3 12.2 3.6 8 14 A L H X S+ 0 0 51 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.881 109.2 52.5 -57.6 -41.9 4.4 11.1 7.0 9 15 A R H X S+ 0 0 159 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.906 109.5 48.8 -63.1 -41.3 7.3 13.5 6.9 10 16 A S H X S+ 0 0 9 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.892 109.7 51.5 -66.1 -38.3 5.0 16.4 6.0 11 17 A L H X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.926 109.6 51.5 -63.4 -41.5 2.6 15.4 8.9 12 18 A A H X S+ 0 0 18 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.873 108.1 51.2 -61.8 -36.8 5.6 15.5 11.2 13 19 A E H X S+ 0 0 58 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.912 109.8 48.9 -66.5 -44.3 6.6 18.9 10.0 14 20 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.927 111.2 51.3 -57.6 -43.2 3.1 20.2 10.6 15 21 A Q H X S+ 0 0 4 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.923 109.1 49.5 -64.5 -44.0 3.2 18.7 14.0 16 22 A D H X S+ 0 0 56 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.944 110.9 51.2 -59.9 -43.1 6.6 20.4 14.8 17 23 A G H X S+ 0 0 18 -4,-2.5 4,-1.5 206,-0.3 -2,-0.2 0.890 111.3 46.2 -58.4 -46.3 5.2 23.7 13.7 18 24 A L H X S+ 0 0 8 -4,-2.5 4,-2.0 2,-0.2 3,-0.3 0.917 110.3 53.0 -63.3 -46.4 2.1 23.3 15.9 19 25 A N H X S+ 0 0 12 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.850 108.3 52.9 -55.9 -32.6 4.2 22.3 18.9 20 26 A T H < S+ 0 0 61 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.793 102.6 56.0 -74.5 -33.3 6.3 25.4 18.2 21 27 A V H < S+ 0 0 64 -4,-1.5 3,-0.2 -3,-0.3 -2,-0.2 0.923 109.7 47.3 -61.8 -43.8 3.2 27.6 18.3 22 28 A V H < S- 0 0 49 -4,-2.0 2,-0.3 1,-0.3 -2,-0.2 0.947 138.8 -5.0 -63.2 -49.4 2.5 26.2 21.8 23 29 A D >< - 0 0 44 -4,-2.4 3,-2.1 -5,-0.2 -1,-0.3 -0.896 59.0-144.3-148.5 129.8 6.1 26.8 22.8 24 30 A K T 3 S+ 0 0 79 1,-0.3 3,-0.3 -2,-0.3 -1,-0.1 0.865 106.9 38.6 -58.4 -34.9 9.0 28.1 20.7 25 31 A N T >> S+ 0 0 105 1,-0.2 3,-1.9 2,-0.1 4,-1.8 -0.131 73.6 136.2-106.3 38.2 11.4 25.8 22.6 26 32 A W H <> + 0 0 5 -3,-2.1 4,-2.5 1,-0.3 -1,-0.2 0.840 65.5 64.5 -56.0 -34.1 9.1 22.8 23.0 27 33 A R H 34 S+ 0 0 106 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.734 110.6 36.7 -63.4 -22.9 11.9 20.5 22.1 28 34 A Q H <4 S+ 0 0 127 -3,-1.9 -1,-0.2 1,-0.0 -2,-0.2 0.747 119.8 47.9 -94.4 -29.7 13.8 21.5 25.2 29 35 A L H < S+ 0 0 95 -4,-1.8 2,-0.2 -6,-0.1 -2,-0.2 0.788 101.2 70.1 -84.5 -30.6 10.8 21.8 27.5 30 36 A R < - 0 0 83 -4,-2.5 3,-0.0 -5,-0.2 0, 0.0 -0.580 60.7-163.2 -96.2 152.7 8.9 18.6 26.7 31 37 A R >> - 0 0 150 -2,-0.2 3,-2.0 1,-0.0 4,-0.8 -0.921 36.8-103.5-128.3 157.2 9.9 15.1 27.6 32 38 A P H >> S+ 0 0 23 0, 0.0 4,-1.9 0, 0.0 3,-0.6 0.819 118.3 61.3 -47.0 -42.3 8.8 11.6 26.3 33 39 A G H 3> S+ 0 0 38 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.741 96.2 60.7 -59.3 -27.9 6.7 11.1 29.5 34 40 A D H <> S+ 0 0 61 -3,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.912 106.5 44.8 -62.1 -43.5 4.6 14.2 28.6 35 41 A W H < S+ 0 0 0 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.927 111.1 48.3 -62.7 -48.3 -11.6 7.5 22.9 47 53 A L H >< S+ 0 0 25 -4,-2.8 3,-1.9 1,-0.3 5,-0.3 0.887 104.5 60.3 -61.3 -38.3 -12.8 4.8 25.3 48 54 A D T 3< S+ 0 0 106 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.477 86.6 75.9 -69.6 -3.0 -15.5 7.1 26.7 49 55 A S T < S+ 0 0 8 -3,-1.6 14,-3.2 -4,-0.2 -1,-0.3 0.557 90.9 70.9 -77.3 -11.1 -16.9 7.3 23.2 50 56 A Y S < S- 0 0 11 -3,-1.9 2,-2.1 12,-0.2 3,-0.3 -0.763 92.9-115.4-108.5 152.7 -18.4 3.8 23.8 51 57 A P + 0 0 47 0, 0.0 -3,-0.1 0, 0.0 -2,-0.1 -0.417 62.4 141.6 -81.7 65.1 -21.2 2.7 26.2 52 58 A W + 0 0 92 -2,-2.1 2,-0.3 -5,-0.3 -4,-0.1 0.749 35.1 98.8 -81.3 -23.7 -18.7 0.7 28.3 53 59 A K - 0 0 59 -3,-0.3 3,-0.2 1,-0.1 0, 0.0 -0.519 51.1-168.2 -73.6 129.0 -20.3 1.5 31.8 54 60 A W S S+ 0 0 195 -2,-0.3 -1,-0.1 1,-0.2 4,-0.1 0.417 86.1 46.6 -90.3 -5.9 -22.6 -1.2 33.1 55 61 A W S S+ 0 0 144 1,-0.2 2,-0.4 2,-0.1 -1,-0.2 0.419 106.3 55.4-116.5 -5.2 -24.0 1.0 35.8 56 62 A K S S- 0 0 128 -3,-0.2 -1,-0.2 1,-0.1 4,-0.2 -0.999 119.9 -21.0-138.9 130.6 -24.7 4.3 34.0 57 63 A N > - 0 0 119 -2,-0.4 3,-2.0 1,-0.1 -1,-0.1 0.859 69.5-175.7 37.5 62.4 -26.9 4.9 31.0 58 64 A V T 3 S+ 0 0 103 1,-0.3 -1,-0.1 -4,-0.1 -3,-0.0 0.670 74.5 54.0 -68.7 -19.5 -26.7 1.3 29.9 59 65 A K T 3 S+ 0 0 77 2,-0.0 -1,-0.3 0, 0.0 -2,-0.1 0.270 80.6 133.1 -97.3 11.9 -28.6 1.7 26.6 60 66 A A < - 0 0 31 -3,-2.0 -4,-0.0 -4,-0.2 -3,-0.0 -0.196 52.2-127.9 -55.8 156.5 -26.3 4.6 25.4 61 67 A Q - 0 0 157 -11,-0.1 -1,-0.1 1,-0.1 -2,-0.0 -0.805 23.7-102.2-109.8 149.4 -25.0 4.5 21.9 62 68 A P - 0 0 40 0, 0.0 2,-1.1 0, 0.0 -12,-0.2 -0.339 23.5-131.7 -70.0 147.0 -21.3 4.8 20.8 63 69 A D > + 0 0 76 -14,-3.2 4,-1.4 1,-0.2 3,-0.1 -0.739 33.1 172.8 -99.5 85.7 -20.2 8.2 19.4 64 70 A L H > S+ 0 0 96 -2,-1.1 4,-0.8 1,-0.2 -1,-0.2 0.755 73.9 56.0 -72.3 -25.6 -18.5 6.8 16.3 65 71 A Q H >> S+ 0 0 93 1,-0.2 4,-1.0 2,-0.2 3,-0.6 0.886 106.2 52.3 -69.8 -37.3 -17.9 10.2 14.8 66 72 A N H 3> S+ 0 0 20 1,-0.2 4,-2.5 2,-0.2 3,-0.2 0.841 97.5 66.1 -66.7 -31.8 -16.1 11.3 17.9 67 73 A V H 3X S+ 0 0 3 -4,-1.4 4,-2.3 1,-0.2 -1,-0.2 0.882 98.0 54.8 -53.2 -40.9 -13.9 8.2 17.7 68 74 A K H X S+ 0 0 0 -4,-1.3 3,-0.7 -5,-0.3 4,-0.6 0.926 110.0 49.0 -67.9 -48.9 5.3 14.4 18.8 81 87 A G H >X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.3 3,-1.4 0.894 107.4 55.8 -57.0 -44.1 6.6 11.6 20.9 82 88 A A H 3< S+ 0 0 21 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.710 100.3 60.4 -63.7 -27.4 8.4 10.1 17.9 83 89 A M H << S+ 0 0 36 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.669 112.4 38.0 -70.6 -22.4 10.3 13.4 17.3 84 90 A Q H << S+ 0 0 47 -3,-1.4 2,-0.4 -4,-0.6 -2,-0.2 0.807 126.9 16.2-100.5 -37.6 11.8 13.2 20.7 85 91 A V < - 0 0 20 -4,-2.3 -1,-0.3 -53,-0.1 37,-0.2 -1.000 68.4-130.8-142.5 140.6 12.6 9.5 21.2 86 92 A S - 0 0 64 -2,-0.4 3,-0.2 -3,-0.1 36,-0.1 -0.360 28.0-116.5 -76.3 163.8 12.8 6.6 18.9 87 93 A D S S+ 0 0 33 1,-0.2 -1,-0.1 34,-0.1 -5,-0.0 0.819 116.2 62.6 -70.6 -30.5 11.1 3.4 19.6 88 94 A E 0 0 102 33,-0.0 -1,-0.2 1,-0.0 33,-0.0 0.844 360.0 360.0 -59.1 -32.8 14.6 1.8 19.8 89 95 A N 0 0 147 -3,-0.2 -4,-0.0 31,-0.1 -1,-0.0 0.008 360.0 360.0 -44.5 360.0 15.4 4.0 22.8 90 ! 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 91 152 A D > 0 0 87 0, 0.0 3,-0.7 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 -42.9 3.9 -6.8 16.7 92 153 A L G >> + 0 0 42 1,-0.2 3,-2.8 2,-0.2 4,-2.2 0.930 360.0 60.5 -63.3 -50.0 0.8 -4.8 15.8 93 154 A A G 34 S+ 0 0 84 1,-0.3 -1,-0.2 2,-0.2 5,-0.1 0.674 98.2 62.8 -57.5 -18.1 -1.6 -7.8 15.4 94 155 A D G <4 S+ 0 0 118 -3,-0.7 -1,-0.3 1,-0.1 -2,-0.2 0.714 115.5 28.3 -67.7 -27.4 -0.8 -8.6 19.1 95 156 A F T <4 S+ 0 0 54 -3,-2.8 2,-0.4 -4,-0.3 17,-0.3 0.708 112.1 64.3-113.2 -31.6 -2.3 -5.2 20.3 96 157 A M < - 0 0 5 -4,-2.2 2,-0.5 16,-0.1 -1,-0.1 -0.844 61.4-159.8-105.0 140.3 -5.0 -4.3 17.8 97 158 A F - 0 0 84 8,-0.4 12,-0.2 -2,-0.4 11,-0.1 -0.968 23.7-116.6-124.7 116.9 -8.1 -6.3 17.2 98 159 A F S S+ 0 0 91 -2,-0.5 2,-0.1 1,-0.1 34,-0.0 -0.771 85.6 41.1-107.0 149.5 -10.2 -6.0 14.0 99 160 A P > - 0 0 65 0, 0.0 3,-1.5 0, 0.0 6,-0.2 0.496 62.5-167.1 -80.2 145.4 -12.9 -5.1 13.1 100 161 A L T 3 S+ 0 0 2 1,-0.3 6,-0.2 5,-0.1 -2,-0.1 0.544 78.9 83.2 -74.9 -8.2 -13.0 -2.1 15.5 101 162 A S T 3 S+ 0 0 103 34,-0.1 2,-0.6 4,-0.1 -1,-0.3 0.746 74.5 84.5 -62.9 -24.8 -16.7 -1.8 14.7 102 163 A D S <> S- 0 0 62 -3,-1.5 4,-2.2 1,-0.2 3,-0.4 -0.761 80.3-145.7 -79.8 120.9 -17.0 -4.5 17.4 103 164 A T H > S+ 0 0 43 -2,-0.6 4,-2.8 1,-0.2 5,-0.2 0.841 97.0 54.3 -58.6 -36.9 -17.1 -2.6 20.7 104 165 A N H > S+ 0 0 117 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.921 109.5 47.7 -65.4 -42.0 -15.3 -5.4 22.5 105 166 A N H > S+ 0 0 40 -3,-0.4 4,-2.7 -6,-0.2 -8,-0.4 0.890 112.7 50.5 -58.6 -42.8 -12.4 -5.2 20.0 106 167 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 -6,-0.2 5,-0.3 0.951 109.8 48.2 -64.8 -48.7 -12.4 -1.4 20.3 107 168 A L H X S+ 0 0 33 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.915 115.3 45.3 -61.6 -41.9 -12.2 -1.4 24.1 108 169 A A H X S+ 0 0 34 -4,-2.2 4,-1.5 -5,-0.2 -1,-0.2 0.940 116.1 46.0 -65.0 -47.6 -9.4 -4.0 24.1 109 170 A S H X S+ 0 0 0 -4,-2.7 4,-1.4 1,-0.2 -2,-0.2 0.885 112.4 48.4 -61.9 -44.1 -7.4 -2.2 21.3 110 171 A F H X S+ 0 0 0 -4,-2.8 4,-0.9 1,-0.2 -1,-0.2 0.830 108.5 53.6 -76.9 -29.5 -7.7 1.3 22.7 111 172 A Q H X S+ 0 0 115 -4,-1.7 4,-1.3 -5,-0.3 3,-0.4 0.866 105.5 55.7 -64.1 -35.9 -6.6 0.2 26.1 112 173 A N H X S+ 0 0 44 -4,-1.5 4,-2.4 -17,-0.3 -2,-0.2 0.817 96.9 63.3 -67.5 -28.1 -3.5 -1.4 24.5 113 174 A I H X S+ 0 0 0 -4,-1.4 4,-2.5 1,-0.2 -1,-0.2 0.895 100.5 53.8 -58.7 -37.5 -2.7 2.0 23.0 114 175 A I H X S+ 0 0 48 -4,-0.9 4,-2.1 -3,-0.4 -2,-0.2 0.930 107.4 49.8 -62.5 -45.3 -2.3 3.1 26.6 115 176 A R H X S+ 0 0 36 -4,-1.3 4,-1.6 1,-0.2 -2,-0.2 0.927 111.9 48.3 -57.6 -45.4 0.2 0.3 27.2 116 177 A L H <>S+ 0 0 3 -4,-2.4 5,-2.5 1,-0.2 -2,-0.2 0.896 110.0 52.1 -63.4 -41.5 2.1 1.3 24.1 117 178 A A H ><5S+ 0 0 0 -4,-2.5 3,-1.3 1,-0.2 -1,-0.2 0.880 107.7 50.7 -59.7 -44.4 2.2 4.9 25.1 118 179 A S H 3<5S+ 0 0 79 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.813 108.6 53.0 -69.3 -28.1 3.5 4.2 28.6 119 180 A L T 3<5S- 0 0 113 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.441 113.4-123.1 -77.2 -1.7 6.3 2.1 26.9 120 181 A Q T < 5 + 0 0 63 -3,-1.3 2,-1.4 1,-0.2 3,-0.2 0.790 60.7 149.6 56.4 35.9 7.1 5.1 24.8 121 182 A R >< + 0 0 97 -5,-2.5 4,-1.8 1,-0.2 -1,-0.2 -0.532 10.7 159.3 -91.3 71.2 6.5 3.1 21.6 122 183 A F H > + 0 0 0 -2,-1.4 4,-2.5 1,-0.2 -1,-0.2 0.861 66.9 53.0 -68.5 -37.2 5.4 6.2 19.7 123 184 A Q H > S+ 0 0 85 -3,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.872 109.1 51.0 -65.8 -36.2 6.0 4.9 16.2 124 185 A L H > S+ 0 0 23 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.878 108.0 52.4 -69.0 -40.0 3.9 1.9 17.0 125 186 A V H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.933 108.6 50.7 -56.2 -48.9 1.1 4.1 18.3 126 187 A T H X S+ 0 0 3 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.934 111.0 48.7 -53.3 -47.2 1.2 6.0 15.0 127 188 A S H X S+ 0 0 45 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.876 109.5 52.9 -60.0 -40.1 1.0 2.7 13.1 128 189 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.900 110.0 47.3 -63.2 -43.0 -1.9 1.6 15.3 129 190 A V H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.911 112.0 49.6 -65.4 -40.8 -3.8 4.8 14.5 130 191 A I H X S+ 0 0 14 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.927 113.1 47.3 -63.4 -41.6 -3.1 4.5 10.8 131 192 A A H X S+ 0 0 10 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.870 110.8 52.3 -65.9 -42.4 -4.3 0.8 10.9 132 193 A A H X S+ 0 0 0 -4,-2.5 4,-3.1 2,-0.2 5,-0.3 0.882 110.0 47.5 -58.4 -45.2 -7.5 1.9 12.9 133 194 A A H X>S+ 0 0 4 -4,-2.4 4,-2.3 2,-0.2 5,-1.7 0.888 111.9 50.8 -67.8 -38.5 -8.4 4.5 10.3 134 195 A D H <5S+ 0 0 106 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.938 114.9 43.6 -60.0 -45.1 -7.9 2.0 7.6 135 196 A D H <5S+ 0 0 54 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.934 118.5 41.3 -68.3 -48.5 -10.1 -0.5 9.4 136 197 A I H <5S- 0 0 59 -4,-3.1 -1,-0.2 -5,-0.1 -2,-0.2 0.843 110.6-125.0 -67.9 -34.9 -12.9 2.0 10.4 137 198 A G T <5 + 0 0 62 -4,-2.3 2,-0.3 -5,-0.3 -3,-0.2 0.913 58.4 134.4 89.4 49.9 -12.6 3.6 6.9 138 199 A F < - 0 0 18 -5,-1.7 2,-1.5 -6,-0.1 -1,-0.3 -0.911 63.7-103.4-124.1 162.9 -12.0 7.3 7.6 139 200 A N > + 0 0 17 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 -0.596 37.8 177.3 -90.3 84.6 -9.6 9.8 6.1 140 201 A L H > S+ 0 0 10 -2,-1.5 4,-2.7 1,-0.2 -1,-0.2 0.868 77.8 51.7 -56.2 -46.6 -7.0 10.1 8.8 141 202 A V H > S+ 0 0 6 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.912 111.7 46.0 -61.8 -43.8 -4.8 12.5 6.9 142 203 A A H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.918 112.9 50.5 -66.1 -40.8 -7.6 14.9 6.2 143 204 A Y H X S+ 0 0 18 -4,-2.6 4,-2.9 2,-0.2 5,-0.3 0.912 109.3 53.1 -58.8 -42.1 -8.8 14.7 9.9 144 205 A Y H X S+ 0 0 0 -4,-2.7 4,-3.2 -5,-0.2 5,-0.2 0.955 109.8 46.4 -59.4 -50.1 -5.2 15.4 11.0 145 206 A V H X S+ 0 0 0 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.922 114.9 47.7 -61.8 -41.5 -5.0 18.6 8.8 146 207 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.939 115.8 42.1 -67.0 -45.3 -8.4 19.8 9.9 147 208 A K H X S+ 0 0 3 -4,-2.9 4,-3.1 1,-0.2 -2,-0.2 0.890 110.1 58.7 -71.5 -32.9 -7.7 19.2 13.7 148 209 A H H X S+ 0 0 1 -4,-3.2 4,-1.8 -5,-0.3 -1,-0.2 0.924 107.3 47.8 -55.8 -45.0 -4.2 20.6 13.3 149 210 A T H X S+ 0 0 3 -4,-1.8 4,-2.3 -5,-0.2 -2,-0.2 0.939 111.2 49.2 -65.9 -45.0 -5.9 23.8 12.0 150 211 A L H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.899 106.7 57.5 -60.1 -38.5 -8.4 23.9 15.0 151 212 A N H X S+ 0 0 31 -4,-3.1 4,-1.7 1,-0.2 -1,-0.2 0.902 108.4 45.7 -58.8 -43.0 -5.5 23.4 17.3 152 213 A G H X S+ 0 0 6 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.897 111.0 52.5 -64.0 -42.8 -3.8 26.6 15.9 153 214 A I H X S+ 0 0 0 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.932 106.8 54.0 -57.8 -46.1 -7.1 28.5 16.1 154 215 A R H ><>S+ 0 0 14 -4,-2.8 5,-2.0 1,-0.2 3,-0.7 0.932 107.2 49.9 -54.0 -46.8 -7.5 27.5 19.7 155 216 A Q H ><5S+ 0 0 45 -4,-1.7 3,-0.9 1,-0.3 5,-0.2 0.872 109.9 51.5 -63.3 -36.8 -4.0 28.9 20.5 156 217 A M H 3<5S+ 0 0 67 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.722 108.9 53.4 -65.2 -26.7 -4.9 32.1 18.8 157 218 A K T <<5S- 0 0 98 -4,-1.4 -1,-0.2 -3,-0.7 -2,-0.2 -0.114 127.5 -84.9-109.0 30.5 -8.1 32.4 20.9 158 219 A G T X>>S+ 0 0 12 -3,-0.9 5,-1.7 6,-0.1 4,-0.7 0.651 74.7 144.5 86.9 20.4 -6.7 32.1 24.4 159 220 A Y G >4 -A 171 0A 122 3,-2.3 3,-1.5 -2,-0.6 -2,-0.0 -0.996 65.4 -10.0-133.5 124.4 -21.0 27.0 22.0 169 230 A K T 3 S- 0 0 214 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.894 130.5 -51.6 54.8 43.9 -24.7 27.0 21.2 170 231 A G T 3 S+ 0 0 69 1,-0.1 2,-0.5 -3,-0.0 -1,-0.3 0.463 118.3 108.0 79.3 4.7 -24.9 23.2 21.6 171 232 A V E < -A 168 0A 61 -3,-1.5 -3,-2.3 3,-0.0 2,-0.3 -0.960 59.2-143.8-122.3 123.9 -22.0 22.6 19.2 172 233 A E E >> -A 167 0A 33 -2,-0.5 3,-1.2 -5,-0.2 4,-0.9 -0.621 24.8-123.2 -79.7 139.4 -18.4 21.4 20.1 173 234 A D G >4 S+ 0 0 5 -7,-2.3 3,-1.3 -2,-0.3 4,-0.4 0.895 111.0 58.5 -50.2 -44.1 -15.6 22.9 18.0 174 235 A N G >4 S+ 0 0 5 1,-0.3 3,-1.7 2,-0.2 4,-0.5 0.828 96.1 62.5 -51.6 -39.6 -14.5 19.4 17.0 175 236 A E G X4 S+ 0 0 90 -3,-1.2 3,-0.8 1,-0.3 4,-0.5 0.795 93.4 62.5 -63.2 -31.7 -17.9 18.6 15.5 176 237 A L G S+ 0 0 1 -3,-1.7 4,-1.3 -4,-0.4 -1,-0.2 0.830 81.6 68.8 -72.5 -31.8 -14.4 19.5 11.5 178 239 A H H X> S+ 0 0 39 -3,-0.8 4,-1.4 -4,-0.5 3,-0.6 0.937 102.3 45.1 -53.7 -45.0 -16.4 16.7 9.8 179 240 A G H 34 S+ 0 0 43 -4,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.789 106.8 59.8 -71.4 -29.4 -18.0 19.0 7.3 180 241 A C H 3< S+ 0 0 8 -4,-0.8 -1,-0.2 -3,-0.2 -2,-0.2 0.806 114.9 34.4 -65.9 -29.9 -14.7 20.7 6.5 181 242 A I H X< S+ 0 0 5 -4,-1.3 3,-1.9 -3,-0.6 -2,-0.2 0.584 90.3 89.7 -99.7 -21.2 -13.2 17.3 5.4 182 243 A S T 3< S+ 0 0 96 -4,-1.4 -1,-0.1 1,-0.3 -2,-0.1 0.830 82.3 59.4 -60.3 -30.5 -16.0 15.4 3.8 183 244 A P T 3 S+ 0 0 73 0, 0.0 2,-0.5 0, 0.0 -1,-0.3 0.710 92.7 88.5 -64.3 -17.1 -15.4 16.9 0.2 184 245 A F < - 0 0 24 -3,-1.9 2,-0.1 -45,-0.0 -45,-0.1 -0.703 64.4-151.5 -97.8 128.2 -11.8 15.4 0.3 185 246 A S > - 0 0 52 -2,-0.5 4,-1.5 1,-0.1 5,-0.1 -0.400 30.4-110.3 -84.7 166.6 -10.9 11.9 -0.9 186 247 A L H > S+ 0 0 113 1,-0.2 4,-0.7 2,-0.2 5,-0.1 0.869 122.5 49.2 -58.7 -39.4 -8.0 9.8 0.4 187 248 A D H >> S+ 0 0 103 1,-0.2 4,-1.8 2,-0.2 3,-0.7 0.887 103.8 59.6 -72.1 -35.4 -6.3 10.3 -3.0 188 249 A D H 34 S+ 0 0 41 1,-0.2 10,-0.3 2,-0.2 -1,-0.2 0.898 112.7 38.4 -54.1 -45.8 -6.8 14.0 -2.9 189 250 A V H 3< S+ 0 0 0 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.465 122.7 40.2 -94.1 -1.5 -4.8 14.3 0.4 190 251 A T H << S+ 0 0 53 -4,-0.7 -2,-0.2 -3,-0.7 -1,-0.2 0.438 77.4 128.9-120.6 -2.2 -2.1 11.7 -0.4 191 252 A N X - 0 0 60 -4,-1.8 4,-2.2 1,-0.1 5,-0.2 -0.321 58.6-135.6 -58.2 126.1 -1.5 12.5 -4.2 192 253 A E T 4 S+ 0 0 154 1,-0.2 4,-0.2 2,-0.2 -1,-0.1 0.798 97.5 33.3 -52.6 -42.2 2.3 13.0 -4.6 193 254 A G T 4 S+ 0 0 74 1,-0.1 -1,-0.2 2,-0.1 3,-0.1 0.780 130.4 26.9 -88.0 -29.0 2.0 16.1 -6.8 194 255 A N T >> S+ 0 0 68 -3,-0.2 4,-1.5 1,-0.1 3,-0.8 0.396 81.9 104.8-122.1 -0.0 -1.0 17.8 -5.5 195 256 A Y H 3X S+ 0 0 22 -4,-2.2 4,-2.5 1,-0.3 5,-0.2 0.845 78.1 59.5 -58.4 -35.4 -1.5 16.9 -1.8 196 257 A K H 3> S+ 0 0 106 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.839 102.9 50.6 -65.7 -35.4 -0.2 20.2 -0.5 197 258 A T H <> S+ 0 0 68 -3,-0.8 4,-2.0 2,-0.2 -1,-0.2 0.897 111.2 49.7 -67.3 -36.4 -2.9 22.2 -2.3 198 259 A K H X S+ 0 0 56 -4,-1.5 4,-2.3 -10,-0.3 -2,-0.2 0.908 110.1 49.8 -68.5 -39.6 -5.6 19.9 -0.9 199 260 A W H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.941 110.1 51.7 -60.2 -43.4 -4.2 20.3 2.6 200 261 A D H X S+ 0 0 43 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.895 108.1 52.3 -60.0 -38.2 -4.2 24.1 2.1 201 262 A D H X S+ 0 0 70 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.893 107.4 50.8 -65.8 -42.8 -7.8 23.8 1.1 202 263 A I H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.934 110.2 51.2 -57.5 -48.0 -8.8 21.9 4.3 203 264 A M H X S+ 0 0 1 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.940 108.0 50.1 -54.8 -50.7 -7.1 24.6 6.3 204 265 A H H X S+ 0 0 98 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.896 109.5 53.5 -56.7 -41.0 -9.0 27.4 4.5 205 266 A R H X S+ 0 0 95 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.878 109.8 46.6 -62.6 -38.0 -12.2 25.5 5.2 206 267 A V H X S+ 0 0 0 -4,-2.0 4,-1.4 2,-0.2 -2,-0.2 0.938 110.7 51.7 -72.8 -40.9 -11.5 25.2 8.9 207 268 A Y H ><>S+ 0 0 4 -4,-2.6 5,-2.5 1,-0.2 3,-0.7 0.940 110.7 49.8 -59.2 -43.4 -10.5 28.9 9.2 208 269 A D H ><5S+ 0 0 83 -4,-2.6 3,-1.2 1,-0.2 -1,-0.2 0.894 104.8 57.8 -56.1 -44.2 -13.9 29.7 7.5 209 270 A A H 3<5S+ 0 0 44 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.777 115.4 36.6 -61.4 -25.8 -15.8 27.5 10.0 210 271 A F T <<5S- 0 0 32 -4,-1.4 -1,-0.3 -3,-0.7 -2,-0.2 0.333 110.4-120.0-111.8 5.9 -14.4 29.6 12.8 211 272 A G T < 5 - 0 0 58 -3,-1.2 -3,-0.2 -4,-0.4 -4,-0.1 0.790 42.0-176.2 65.2 31.1 -14.5 32.9 11.0 212 273 A T < - 0 0 6 -5,-2.5 -1,-0.2 -6,-0.2 5,-0.1 -0.414 32.2-110.4 -65.9 123.6 -10.8 33.5 11.3 213 274 A P >> - 0 0 74 0, 0.0 3,-1.9 0, 0.0 4,-0.6 -0.284 25.8-118.2 -54.9 139.9 -9.9 36.9 9.9 214 275 A K G >4 S+ 0 0 86 1,-0.3 3,-0.9 2,-0.2 -2,-0.1 0.798 112.2 57.3 -49.2 -35.1 -7.9 36.5 6.7 215 276 A E G 34 S+ 0 0 103 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.742 105.6 49.9 -73.0 -24.6 -4.8 38.3 8.2 216 277 A E G <4 S+ 0 0 100 -3,-1.9 -1,-0.2 2,-0.1 2,-0.2 0.480 89.2 108.2 -90.1 -4.4 -4.6 35.7 11.1 217 278 A R << - 0 0 41 -3,-0.9 2,-0.5 -4,-0.6 -13,-0.0 -0.526 56.3-151.9 -81.0 142.2 -4.8 32.7 8.7 218 279 A L - 0 0 51 -2,-0.2 2,-0.1 -15,-0.1 -2,-0.1 -0.943 12.0-148.0-113.9 129.2 -1.7 30.6 8.1 219 280 A N >> - 0 0 94 -2,-0.5 3,-1.8 1,-0.1 4,-0.5 -0.396 34.7 -90.6 -91.9 176.9 -1.5 28.8 4.8 220 281 A I H >> S+ 0 0 21 1,-0.3 3,-1.6 2,-0.2 4,-0.9 0.852 122.0 62.9 -60.1 -37.2 0.2 25.4 4.0 221 282 A G H 34 S+ 0 0 59 1,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.722 91.2 66.3 -58.7 -26.9 3.5 27.0 3.3 222 283 A H H <4 S+ 0 0 109 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.826 108.7 38.7 -60.1 -32.4 3.8 28.3 6.9 223 284 A W H << 0 0 17 -3,-1.6 -206,-0.3 -4,-0.5 -2,-0.2 0.634 360.0 360.0-100.1 -22.0 4.1 24.8 8.1 224 285 A L < 0 0 70 -4,-0.9 -214,-0.1 -3,-0.1 -213,-0.0 -0.473 360.0 360.0 -97.8 360.0 6.3 22.9 5.5