==== 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 HYDROLASE/DNA 21-SEP-09 3JY1 . COMPND 2 MOLECULE: ALKYLPURINE DNA GLYCOSYLASE ALKD; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR E.H.RUBINSON,B.F.EICHMAN . 226 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11497.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 167 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 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 . 3 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 17.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 118 52.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.3 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 0 0 0 1 2 2 4 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 A P 0 0 47 0, 0.0 6,-0.4 0, 0.0 7,-0.1 0.000 360.0 360.0 360.0 59.8 -2.8 -12.7 28.0 2 1 A M + 0 0 165 4,-0.1 5,-0.1 5,-0.1 0, 0.0 0.939 360.0 79.4 -43.5 -62.2 -3.3 -10.2 30.8 3 2 A H S > S- 0 0 34 1,-0.1 4,-2.0 61,-0.1 3,-0.5 -0.232 87.3-130.6 -52.6 130.6 -4.2 -7.4 28.3 4 3 A P H > S+ 0 0 88 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.824 105.3 55.4 -55.1 -36.5 -7.9 -8.0 27.2 5 4 A F H > S+ 0 0 4 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.888 108.9 46.0 -65.6 -41.9 -6.9 -7.7 23.5 6 5 A V H > S+ 0 0 0 -3,-0.5 4,-2.3 2,-0.2 -1,-0.2 0.860 112.1 52.6 -68.5 -35.6 -4.4 -10.5 23.7 7 6 A K H X S+ 0 0 59 -4,-2.0 4,-2.4 -6,-0.4 -2,-0.2 0.943 110.4 46.5 -65.2 -48.3 -6.8 -12.6 25.7 8 7 A A H X S+ 0 0 19 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.920 112.9 50.0 -58.2 -46.6 -9.5 -12.2 23.1 9 8 A L H X S+ 0 0 0 -4,-2.1 4,-3.0 1,-0.2 5,-0.3 0.911 110.7 49.3 -61.0 -44.3 -7.1 -13.0 20.3 10 9 A Q H X S+ 0 0 57 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.916 112.6 47.5 -61.1 -45.0 -5.8 -16.1 22.0 11 10 A E H X S+ 0 0 82 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.935 114.8 46.0 -60.8 -46.8 -9.4 -17.3 22.6 12 11 A H H X S+ 0 0 42 -4,-2.7 4,-0.5 2,-0.2 -2,-0.2 0.904 114.3 46.6 -66.9 -44.1 -10.4 -16.6 19.0 13 12 A F H >< S+ 0 0 0 -4,-3.0 3,-1.3 -5,-0.2 -1,-0.2 0.940 113.3 49.3 -60.9 -47.8 -7.2 -18.2 17.5 14 13 A T H >< S+ 0 0 58 -4,-2.5 3,-1.4 1,-0.3 -2,-0.2 0.893 106.5 55.8 -61.2 -40.4 -7.5 -21.3 19.7 15 14 A A H 3< S+ 0 0 76 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.643 113.0 43.5 -65.1 -14.9 -11.2 -21.7 18.8 16 15 A H T << S+ 0 0 102 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.109 82.5 136.5-121.2 20.5 -10.2 -21.8 15.1 17 16 A Q < - 0 0 96 -3,-1.4 20,-0.2 21,-0.1 21,-0.1 -0.282 40.0-153.0 -70.4 157.6 -7.2 -24.0 15.2 18 17 A N >> - 0 0 57 18,-2.7 3,-1.5 1,-0.1 4,-1.3 -0.840 8.4-169.3-139.4 94.3 -6.7 -26.7 12.6 19 18 A P H 3> S+ 0 0 94 0, 0.0 4,-1.0 0, 0.0 -1,-0.1 0.781 86.9 61.5 -55.7 -32.7 -4.6 -29.8 13.7 20 19 A E H 34 S+ 0 0 106 1,-0.2 17,-0.1 2,-0.2 -2,-0.0 0.792 111.3 38.0 -66.8 -29.2 -4.5 -31.1 10.1 21 20 A K H <> S+ 0 0 57 -3,-1.5 4,-1.8 15,-0.2 16,-0.2 0.638 102.0 75.3 -93.1 -19.1 -2.6 -28.0 8.9 22 21 A A H X S+ 0 0 17 -4,-1.3 4,-2.5 14,-0.3 15,-0.2 0.891 91.6 54.3 -60.8 -42.0 -0.6 -27.7 12.1 23 22 A E H X S+ 0 0 58 -4,-1.0 4,-2.3 2,-0.2 -1,-0.2 0.935 111.0 40.3 -62.8 -53.7 1.8 -30.5 11.2 24 23 A P H > S+ 0 0 67 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.862 116.0 52.0 -66.2 -35.7 3.0 -29.4 7.7 25 24 A M H X S+ 0 0 37 -4,-1.8 4,-0.9 2,-0.2 -2,-0.2 0.937 111.3 47.6 -62.9 -44.1 3.2 -25.8 8.9 26 25 A A H ><>S+ 0 0 9 -4,-2.5 5,-2.4 1,-0.2 3,-0.6 0.897 109.8 52.7 -64.8 -39.6 5.4 -26.9 11.9 27 26 A R H ><5S+ 0 0 160 -4,-2.3 3,-2.0 1,-0.2 -1,-0.2 0.840 99.3 63.0 -64.5 -34.6 7.6 -29.1 9.6 28 27 A Y H 3<5S+ 0 0 159 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.845 105.4 47.5 -57.9 -33.6 8.2 -26.1 7.3 29 28 A M T X<5S- 0 0 16 -4,-0.9 3,-1.8 -3,-0.6 -1,-0.3 0.017 122.5-107.3 -98.4 26.1 9.9 -24.4 10.3 30 29 A K T < 5 - 0 0 151 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.1 0.834 65.0 -72.3 52.9 35.5 11.9 -27.6 11.1 31 30 A N T 3 - 0 0 87 -2,-0.6 4,-2.9 1,-0.1 3,-0.2 -0.252 33.8 -90.0 -82.2 172.0 -2.6 -19.8 7.6 40 39 A T H > S+ 0 0 68 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.832 119.1 52.5 -58.9 -43.9 -2.2 -16.1 6.7 41 40 A P H > S+ 0 0 88 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.959 118.6 37.0 -56.6 -50.7 -5.6 -15.3 5.2 42 41 A E H > S+ 0 0 72 -3,-0.2 4,-3.0 2,-0.2 5,-0.2 0.888 114.0 57.3 -68.5 -37.6 -7.5 -16.7 8.2 43 42 A R H X S+ 0 0 22 -4,-2.9 4,-1.5 1,-0.2 -1,-0.2 0.906 110.5 43.5 -60.4 -41.3 -5.0 -15.4 10.7 44 43 A R H X S+ 0 0 143 -4,-2.6 4,-2.5 -5,-0.2 -1,-0.2 0.870 113.0 51.8 -72.6 -35.7 -5.5 -11.9 9.4 45 44 A Q H X S+ 0 0 93 -4,-1.9 4,-2.9 -5,-0.3 -2,-0.2 0.904 108.8 50.8 -64.8 -41.2 -9.3 -12.3 9.3 46 45 A L H X S+ 0 0 11 -4,-3.0 4,-1.4 2,-0.2 -1,-0.2 0.843 111.2 48.7 -66.9 -33.1 -9.3 -13.6 12.9 47 46 A L H X S+ 0 0 3 -4,-1.5 4,-2.4 -5,-0.2 -2,-0.2 0.912 110.2 52.1 -67.5 -42.9 -7.2 -10.5 13.8 48 47 A K H X S+ 0 0 134 -4,-2.5 4,-3.0 1,-0.2 -2,-0.2 0.928 105.4 54.9 -59.0 -47.9 -9.7 -8.4 11.9 49 48 A D H X S+ 0 0 51 -4,-2.9 4,-1.5 1,-0.2 -1,-0.2 0.912 110.8 45.6 -48.5 -48.8 -12.6 -9.9 13.9 50 49 A I H X S+ 0 0 8 -4,-1.4 4,-3.1 1,-0.2 5,-0.4 0.871 112.2 49.8 -69.9 -38.8 -11.0 -9.0 17.2 51 50 A I H X S+ 0 0 37 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.896 107.7 55.4 -63.3 -41.0 -10.1 -5.4 16.0 52 51 A Q H < S+ 0 0 160 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.886 116.4 38.4 -58.0 -37.7 -13.7 -5.0 14.9 53 52 A I H < S+ 0 0 123 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.919 132.5 21.1 -79.7 -46.9 -14.8 -5.9 18.4 54 53 A H H < S- 0 0 72 -4,-3.1 -3,-0.2 -5,-0.1 -2,-0.2 0.637 97.1-131.2 -99.7 -16.9 -12.2 -4.2 20.6 55 54 A T < - 0 0 97 -4,-2.6 -3,-0.1 -5,-0.4 -2,-0.0 0.315 47.5 -59.5 64.8 151.2 -10.8 -1.5 18.3 56 55 A L - 0 0 57 1,-0.1 3,-0.1 -5,-0.1 -5,-0.0 -0.429 65.2-113.4 -64.5 129.2 -7.1 -1.2 18.0 57 56 A P - 0 0 18 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 -0.157 42.0 -82.8 -59.2 157.1 -5.6 -0.5 21.4 58 57 A D > - 0 0 99 1,-0.1 3,-2.3 3,-0.1 4,-0.3 -0.235 39.4-111.2 -61.4 152.6 -3.9 2.9 22.0 59 58 A Q G > S+ 0 0 79 1,-0.3 3,-1.1 2,-0.2 4,-0.4 0.754 114.5 70.9 -58.3 -25.2 -0.3 3.2 20.9 60 59 A K G 3 S+ 0 0 169 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.705 103.4 42.7 -63.8 -18.7 0.8 3.4 24.6 61 60 A D G <> S+ 0 0 55 -3,-2.3 4,-2.2 1,-0.1 3,-0.3 0.460 84.3 98.8-103.3 -4.2 -0.1 -0.3 24.8 62 61 A F H <> S+ 0 0 3 -3,-1.1 4,-2.0 -4,-0.3 5,-0.1 0.851 83.6 46.9 -64.3 -36.2 1.4 -1.6 21.6 63 62 A Q H > S+ 0 0 68 -4,-0.4 4,-2.2 2,-0.2 -1,-0.3 0.861 111.0 53.5 -70.6 -35.1 4.7 -3.0 23.0 64 63 A I H > S+ 0 0 81 -3,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.942 110.2 46.5 -62.2 -48.3 2.8 -4.7 25.9 65 64 A I H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 5,-0.2 0.925 113.0 49.2 -60.3 -46.5 0.5 -6.5 23.4 66 65 A I H X S+ 0 0 0 -4,-2.0 4,-1.9 -5,-0.2 -1,-0.2 0.883 111.4 48.6 -63.0 -41.5 3.3 -7.6 21.2 67 66 A R H X S+ 0 0 92 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.932 110.1 51.7 -64.6 -44.4 5.4 -8.9 24.0 68 67 A E H X S+ 0 0 36 -4,-2.4 4,-0.6 1,-0.2 -2,-0.2 0.870 112.0 46.3 -61.7 -36.9 2.5 -10.8 25.4 69 68 A L H >< S+ 0 0 0 -4,-2.1 3,-0.7 1,-0.2 -1,-0.2 0.843 107.7 57.6 -72.4 -32.9 1.9 -12.4 22.0 70 69 A W H 3< S+ 0 0 5 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.841 103.5 54.3 -65.9 -30.7 5.6 -13.2 21.7 71 70 A D H 3< S+ 0 0 121 -4,-1.7 -1,-0.2 -5,-0.1 -2,-0.2 0.669 86.1 100.2 -78.3 -17.9 5.4 -15.2 24.9 72 71 A L S << S- 0 0 17 -3,-0.7 6,-0.1 -4,-0.6 5,-0.1 -0.433 75.8-128.9 -71.1 146.8 2.6 -17.4 23.7 73 72 A P S S+ 0 0 69 0, 0.0 -39,-0.5 0, 0.0 2,-0.1 0.866 79.9 81.7 -68.7 -44.0 3.7 -20.9 22.5 74 73 A E B >> S-a 34 0A 26 1,-0.1 3,-1.5 -41,-0.1 4,-0.5 -0.426 76.7-132.5 -74.3 140.9 2.1 -21.2 19.0 75 74 A R H >> S+ 0 0 4 -41,-2.5 4,-2.1 1,-0.3 3,-0.8 0.763 99.0 71.3 -64.7 -28.9 3.9 -19.5 16.1 76 75 A E H 3> S+ 0 0 2 1,-0.2 4,-2.8 2,-0.2 -1,-0.3 0.761 90.7 61.2 -58.7 -26.5 0.7 -17.8 14.8 77 76 A F H <> S+ 0 0 0 -3,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.863 105.5 45.7 -72.7 -33.4 0.8 -15.5 17.8 78 77 A Q H X S+ 0 0 0 -4,-2.5 4,-1.0 1,-0.2 3,-0.5 0.903 107.1 55.5 -64.1 -42.9 -0.3 -5.8 14.6 85 84 A M H >< S+ 0 0 0 -4,-2.2 3,-0.7 1,-0.3 -1,-0.2 0.889 103.6 56.7 -60.0 -37.2 3.1 -4.1 14.6 86 85 A Q H >< S+ 0 0 102 -4,-1.9 3,-1.3 1,-0.2 -1,-0.3 0.851 101.8 55.2 -60.9 -36.9 2.5 -3.2 10.9 87 86 A K H << S+ 0 0 98 -4,-1.1 3,-0.3 -3,-0.5 -1,-0.2 0.741 111.0 45.4 -70.0 -22.2 -0.7 -1.4 11.9 88 87 A Y T X< S+ 0 0 8 -4,-1.0 3,-2.5 -3,-0.7 4,-0.5 0.217 77.9 119.6 -99.2 13.6 1.3 0.7 14.4 89 88 A K G X + 0 0 60 -3,-1.3 3,-0.9 1,-0.3 -1,-0.2 0.775 66.5 60.7 -55.4 -29.9 4.1 1.4 11.8 90 89 A K G 3 S+ 0 0 202 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.688 106.3 46.5 -73.4 -16.0 3.6 5.1 12.0 91 90 A H G < S+ 0 0 88 -3,-2.5 2,-0.5 2,-0.1 -1,-0.2 0.377 89.5 100.5-105.4 0.6 4.4 5.3 15.7 92 91 A I < + 0 0 19 -3,-0.9 2,-0.2 -4,-0.5 -7,-0.0 -0.767 49.1 147.0 -90.0 129.9 7.5 3.1 15.5 93 92 A N > - 0 0 57 -2,-0.5 3,-2.0 34,-0.0 4,-0.2 -0.711 62.0 -61.3-145.8-165.3 10.7 5.0 15.5 94 93 A E G > S+ 0 0 72 1,-0.3 3,-1.4 -2,-0.2 -2,-0.0 0.762 122.1 65.5 -62.6 -25.5 14.3 5.0 16.6 95 94 A T G 3 S+ 0 0 95 1,-0.3 -1,-0.3 2,-0.1 4,-0.3 0.669 97.2 58.8 -71.6 -11.8 13.4 4.7 20.2 96 95 A H G <> S+ 0 0 16 -3,-2.0 4,-2.4 1,-0.2 -1,-0.3 0.452 73.3 98.3 -94.7 -2.0 12.0 1.3 19.4 97 96 A I H <> S+ 0 0 1 -3,-1.4 4,-2.3 1,-0.2 5,-0.2 0.918 83.9 49.9 -53.7 -46.6 15.2 -0.2 18.1 98 97 A P H > S+ 0 0 54 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.894 110.1 52.1 -58.2 -39.8 16.0 -2.0 21.4 99 98 A F H > S+ 0 0 6 -4,-0.3 4,-1.9 1,-0.2 -2,-0.2 0.914 110.5 47.2 -59.0 -45.8 12.4 -3.4 21.4 100 99 A L H X S+ 0 0 1 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.824 107.2 57.8 -68.3 -32.4 12.9 -4.7 17.9 101 100 A E H X S+ 0 0 28 -4,-2.3 4,-1.8 -5,-0.2 -1,-0.2 0.911 106.1 49.2 -59.3 -45.6 16.3 -6.2 18.9 102 101 A E H X S+ 0 0 81 -4,-1.9 4,-0.9 1,-0.2 -2,-0.2 0.907 109.5 51.7 -61.9 -42.9 14.5 -8.2 21.6 103 102 A L H >< S+ 0 0 5 -4,-1.9 3,-0.6 1,-0.2 -1,-0.2 0.914 109.2 51.2 -59.8 -42.8 12.0 -9.4 19.1 104 103 A I H 3< S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.861 114.0 42.3 -62.5 -37.4 14.8 -10.5 16.8 105 104 A V H 3< S+ 0 0 56 -4,-1.8 2,-0.4 -5,-0.1 3,-0.3 0.496 103.4 77.2 -94.4 -2.0 16.6 -12.5 19.4 106 105 A T S << S- 0 0 57 -4,-0.9 3,-0.2 -3,-0.6 0, 0.0 -0.906 112.5 -5.0-111.7 135.4 13.5 -14.1 21.0 107 106 A K S S- 0 0 64 -2,-0.4 -1,-0.2 1,-0.2 5,-0.2 0.922 97.5-165.0 50.1 46.0 11.7 -17.1 19.4 108 107 A S + 0 0 25 -3,-0.3 2,-0.3 4,-0.1 -1,-0.2 -0.390 28.6 130.2 -75.1 132.7 14.1 -16.5 16.6 109 108 A W > - 0 0 32 -2,-0.2 4,-2.1 -3,-0.2 3,-0.2 -0.939 67.7 -92.9-161.1 175.2 13.7 -18.0 13.1 110 109 A W H > S+ 0 0 64 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.829 118.3 60.4 -65.2 -29.8 13.8 -16.7 9.6 111 110 A D H > S+ 0 0 30 2,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.919 112.6 34.4 -67.3 -43.2 10.1 -16.1 9.4 112 111 A S H > S+ 0 0 2 -3,-0.2 4,-0.8 -5,-0.2 3,-0.3 0.913 119.7 50.1 -76.8 -42.1 10.0 -13.6 12.3 113 112 A V H >X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 3,-0.9 0.916 109.1 49.3 -66.9 -43.6 13.4 -12.0 11.7 114 113 A D H 3< S+ 0 0 27 -4,-2.4 5,-0.3 -5,-0.2 -1,-0.2 0.765 108.9 56.1 -65.0 -24.0 12.8 -11.3 8.0 115 114 A S H 3< S+ 0 0 58 -4,-0.6 5,-0.3 -3,-0.3 -1,-0.2 0.677 114.3 38.7 -79.8 -18.0 9.4 -9.8 8.9 116 115 A I H <<>S+ 0 0 0 -3,-0.9 5,-1.4 -4,-0.8 4,-0.5 0.821 113.3 50.8 -96.2 -39.5 11.1 -7.3 11.3 117 116 A V T <>S+ 0 0 0 -4,-2.3 5,-2.1 3,-0.2 4,-0.5 0.977 103.4 41.0 -77.9 -64.0 14.3 -6.3 9.5 118 117 A P T 5S+ 0 0 11 0, 0.0 39,-0.3 0, 0.0 -1,-0.2 0.774 126.7 32.0 -61.9 -27.0 14.0 -5.1 5.8 119 118 A T T >5S+ 0 0 61 -5,-0.3 4,-2.4 3,-0.2 5,-0.2 0.915 128.1 27.8 -92.8 -70.8 10.8 -3.1 6.5 120 119 A F H >5S+ 0 0 5 -4,-0.5 4,-2.0 -5,-0.3 -3,-0.2 0.946 132.6 34.0 -62.1 -52.0 10.9 -1.7 10.1 121 120 A L H >< + 0 0 45 -4,-1.7 3,-2.0 -5,-0.2 4,-0.3 -0.583 65.9 167.6-133.7 68.5 18.1 8.1 11.1 129 128 A P G > S+ 0 0 83 0, 0.0 3,-1.6 0, 0.0 4,-0.4 0.790 71.9 66.4 -56.1 -34.4 21.4 7.5 9.2 130 129 A E G 3 S+ 0 0 119 1,-0.3 4,-0.3 2,-0.1 3,-0.3 0.678 91.6 64.0 -64.7 -17.6 23.5 8.3 12.2 131 130 A L G <> S+ 0 0 35 -3,-2.0 4,-0.9 1,-0.2 3,-0.4 0.629 78.6 82.6 -84.0 -12.7 22.2 5.2 14.1 132 131 A I H X> S+ 0 0 38 -3,-1.6 4,-2.6 -4,-0.3 3,-1.2 0.938 93.0 47.4 -55.4 -46.9 23.7 2.7 11.6 133 132 A S H 34 S+ 0 0 91 -4,-0.4 -1,-0.2 -3,-0.3 5,-0.2 0.755 108.0 58.1 -67.2 -22.9 27.1 2.9 13.4 134 133 A A H 34 S+ 0 0 54 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.2 0.635 124.5 15.1 -79.2 -15.2 25.4 2.5 16.7 135 134 A Y H S+ 0 0 53 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.932 114.8 51.2 -59.6 -42.2 28.8 -3.1 14.0 138 137 A K H > S+ 0 0 107 -5,-0.2 4,-0.7 1,-0.2 -2,-0.2 0.886 110.7 48.4 -58.6 -42.4 27.4 -4.3 17.4 139 138 A W H >< S+ 0 0 1 -4,-2.5 3,-0.7 1,-0.2 5,-0.4 0.920 110.5 50.7 -65.9 -43.2 25.1 -6.8 15.7 140 139 A I H >< S+ 0 0 14 -4,-2.4 3,-0.6 1,-0.2 -2,-0.2 0.902 115.0 42.7 -60.2 -41.5 27.8 -8.2 13.4 141 140 A A H 3< S+ 0 0 84 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.537 93.5 86.4 -83.7 -7.3 30.1 -8.7 16.4 142 141 A S T << S- 0 0 48 -3,-0.7 -1,-0.2 -4,-0.7 -2,-0.1 0.691 83.5-138.9 -70.1 -22.1 27.4 -10.1 18.6 143 142 A D < + 0 0 78 -3,-0.6 2,-0.7 -4,-0.4 -1,-0.1 0.577 64.1 127.4 65.3 7.1 27.7 -13.7 17.5 144 143 A N >> - 0 0 49 -5,-0.4 4,-2.0 1,-0.1 3,-0.5 -0.889 55.6-150.0 -88.7 115.4 23.8 -13.8 17.6 145 144 A I H 3> S+ 0 0 35 -2,-0.7 4,-2.1 1,-0.2 -1,-0.1 0.730 91.5 54.4 -63.9 -22.2 23.1 -15.1 14.1 146 145 A W H 3> S+ 0 0 20 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.849 108.5 47.0 -82.5 -33.2 19.8 -13.3 13.9 147 146 A L H <> S+ 0 0 18 -3,-0.5 4,-1.8 2,-0.2 -2,-0.2 0.835 113.0 51.9 -69.9 -32.5 21.3 -9.9 14.7 148 147 A Q H X S+ 0 0 22 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.939 108.8 48.6 -68.2 -45.1 23.9 -10.8 12.1 149 148 A R H X S+ 0 0 12 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.868 108.5 56.2 -58.9 -36.4 21.2 -11.6 9.6 150 149 A A H X S+ 0 0 0 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.880 104.5 51.9 -62.3 -40.0 19.6 -8.3 10.5 151 150 A A H < S+ 0 0 0 -4,-1.8 4,-0.3 1,-0.2 -1,-0.2 0.889 113.4 45.1 -64.5 -39.9 22.8 -6.4 9.7 152 151 A I H < S+ 0 0 0 -4,-1.8 3,-0.3 1,-0.2 -2,-0.2 0.874 119.6 38.7 -68.3 -40.0 22.9 -8.1 6.3 153 152 A L H >< S+ 0 0 0 -4,-2.3 3,-2.2 1,-0.2 4,-0.3 0.476 83.0 93.0 -98.6 -2.6 19.2 -7.6 5.4 154 153 A F T 3< S+ 0 0 0 -4,-1.3 3,-0.3 1,-0.3 -1,-0.2 0.864 95.9 43.5 -64.6 -26.3 18.3 -4.2 6.6 155 154 A Q T > S+ 0 0 4 -3,-0.3 3,-2.1 -4,-0.3 4,-0.3 0.314 81.4 115.2 -93.7 8.4 19.2 -2.8 3.2 156 155 A L T < S+ 0 0 4 -3,-2.2 3,-0.4 1,-0.3 -1,-0.2 0.827 82.3 34.1 -51.0 -44.4 17.4 -5.6 1.3 157 156 A K T 3 S+ 0 0 105 -3,-0.3 -1,-0.3 -4,-0.3 4,-0.1 0.252 87.3 104.5 -95.6 13.0 14.7 -3.5 -0.3 158 157 A Y X + 0 0 20 -3,-2.1 3,-2.7 1,-0.2 -1,-0.2 0.749 47.7 173.2 -68.8 -24.6 16.8 -0.3 -0.8 159 158 A K G > S+ 0 0 115 -3,-0.4 3,-2.1 -4,-0.3 -1,-0.2 -0.313 76.4 6.1 50.0-120.5 17.3 -0.8 -4.6 160 159 A Q G 3 S+ 0 0 179 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.618 127.1 66.5 -70.1 -9.1 19.0 2.3 -5.8 161 160 A K G < S+ 0 0 127 -3,-2.7 -1,-0.3 -4,-0.1 -2,-0.2 0.514 73.6 130.5 -84.3 -4.0 19.4 3.6 -2.2 162 161 A M < - 0 0 14 -3,-2.1 2,-1.2 1,-0.1 3,-0.1 -0.238 57.5-141.2 -54.8 128.6 21.8 0.7 -1.5 163 162 A D > - 0 0 75 1,-0.2 4,-2.8 2,-0.1 5,-0.2 -0.784 20.6-170.9 -89.8 93.2 25.0 1.9 0.1 164 163 A E H > S+ 0 0 60 -2,-1.2 4,-2.8 1,-0.2 5,-0.3 0.899 79.6 51.4 -58.5 -46.1 27.3 -0.5 -1.8 165 164 A E H > S+ 0 0 169 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.903 113.9 45.2 -57.7 -43.5 30.4 0.2 0.3 166 165 A L H > S+ 0 0 30 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.928 112.4 51.2 -65.5 -47.5 28.5 -0.5 3.5 167 166 A L H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.931 112.6 45.3 -53.3 -49.3 26.8 -3.6 2.1 168 167 A F H X S+ 0 0 39 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.868 111.7 52.8 -69.8 -33.8 30.2 -5.1 0.9 169 168 A W H X S+ 0 0 108 -4,-2.0 4,-2.0 -5,-0.3 -1,-0.2 0.941 110.5 47.5 -60.1 -49.3 31.8 -4.2 4.3 170 169 A I H X S+ 0 0 0 -4,-2.7 4,-1.1 2,-0.2 -2,-0.2 0.927 114.5 45.7 -59.9 -47.3 29.0 -6.0 6.2 171 170 A I H >X S+ 0 0 0 -4,-2.5 4,-0.8 1,-0.2 3,-0.8 0.924 109.7 55.3 -62.0 -44.4 29.3 -9.1 4.0 172 171 A G H >< S+ 0 0 29 -4,-2.6 3,-0.7 1,-0.3 4,-0.3 0.880 105.0 53.9 -54.5 -39.0 33.1 -9.0 4.2 173 172 A Q H 3< S+ 0 0 109 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.798 119.5 32.9 -67.4 -27.9 32.7 -9.1 8.0 174 173 A L H X< S+ 0 0 10 -4,-1.1 3,-1.7 -3,-0.8 -1,-0.2 0.287 83.2 107.2-112.3 9.9 30.5 -12.2 7.8 175 174 A H T << S+ 0 0 55 -4,-0.8 36,-0.3 -3,-0.7 -1,-0.1 0.741 81.5 51.3 -64.8 -23.6 31.9 -14.1 4.8 176 175 A S T 3 S+ 0 0 86 -4,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.444 79.3 127.8 -92.8 -1.6 33.6 -16.7 6.9 177 176 A S < - 0 0 25 -3,-1.7 34,-0.1 1,-0.1 -3,-0.1 -0.307 47.8-157.9 -56.8 134.2 30.4 -17.5 8.9 178 177 A K + 0 0 167 4,-0.0 2,-0.5 5,-0.0 -1,-0.1 0.353 56.5 118.2 -91.6 4.2 29.6 -21.3 9.0 179 178 A E >> - 0 0 88 1,-0.1 4,-2.5 2,-0.0 3,-1.1 -0.632 61.9-144.2 -81.4 122.1 26.0 -20.5 9.8 180 179 A F H 3> S+ 0 0 111 -2,-0.5 4,-2.5 1,-0.3 5,-0.2 0.881 99.7 49.7 -44.9 -51.0 23.5 -21.6 7.2 181 180 A F H 3> S+ 0 0 32 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.718 110.1 50.2 -73.6 -18.1 21.2 -18.7 7.6 182 181 A I H <> S+ 0 0 0 -3,-1.1 4,-2.4 2,-0.2 5,-0.2 0.890 110.8 49.3 -79.0 -44.1 24.0 -16.1 7.4 183 182 A Q H X S+ 0 0 36 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.904 113.7 47.4 -60.4 -40.3 25.2 -17.8 4.1 184 183 A K H X S+ 0 0 57 -4,-2.5 4,-2.8 -5,-0.2 -1,-0.2 0.869 109.4 52.6 -64.4 -39.9 21.6 -17.6 2.9 185 184 A A H X S+ 0 0 0 -4,-1.3 4,-2.7 2,-0.2 5,-0.3 0.910 109.8 48.8 -65.2 -40.3 21.2 -14.0 3.9 186 185 A I H X S+ 0 0 3 -4,-2.4 4,-1.8 1,-0.2 5,-0.2 0.918 113.3 47.5 -64.6 -44.8 24.4 -13.0 2.0 187 186 A G H X S+ 0 0 0 -4,-1.9 4,-2.4 -5,-0.2 -2,-0.2 0.917 113.5 48.9 -60.3 -43.9 23.1 -14.9 -1.0 188 187 A W H X S+ 0 0 57 -4,-2.8 4,-3.2 2,-0.2 5,-0.3 0.940 110.9 46.3 -63.4 -51.5 19.7 -13.3 -0.8 189 188 A V H X S+ 0 0 1 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.896 115.9 47.2 -64.9 -36.0 20.8 -9.7 -0.4 190 189 A L H X S+ 0 0 0 -4,-1.8 4,-1.7 -5,-0.3 -1,-0.2 0.909 113.4 48.1 -69.1 -43.0 23.3 -10.1 -3.3 191 190 A R H X S+ 0 0 44 -4,-2.4 4,-0.5 -5,-0.2 -2,-0.2 0.916 114.7 46.0 -62.4 -44.4 20.6 -11.8 -5.5 192 191 A E H >< S+ 0 0 23 -4,-3.2 3,-1.5 1,-0.2 4,-0.4 0.934 112.2 49.8 -65.3 -45.4 18.1 -9.1 -4.7 193 192 A Y H >X S+ 0 0 14 -4,-2.6 4,-2.8 1,-0.3 3,-1.9 0.827 99.5 67.4 -64.3 -27.6 20.6 -6.3 -5.3 194 193 A A H 3< S+ 0 0 5 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.706 86.0 69.0 -67.0 -19.8 21.5 -7.9 -8.6 195 194 A K T << S+ 0 0 144 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.745 114.3 29.3 -64.7 -23.2 18.0 -7.0 -9.8 196 195 A T T <4 S+ 0 0 51 -3,-1.9 -2,-0.2 -4,-0.4 -1,-0.1 0.812 140.7 14.0-101.9 -47.7 19.2 -3.4 -9.7 197 196 A N X + 0 0 40 -4,-2.8 4,-1.4 1,-0.1 3,-0.3 -0.611 63.8 165.0-135.3 75.8 23.0 -3.7 -10.3 198 197 A P H > S+ 0 0 44 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.841 73.3 60.2 -64.5 -37.0 23.9 -7.1 -11.7 199 198 A D H > S+ 0 0 75 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.915 105.9 46.1 -57.0 -48.2 27.4 -6.1 -12.9 200 199 A V H > S+ 0 0 34 -3,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.855 114.2 48.3 -67.8 -34.0 28.6 -5.1 -9.5 201 200 A V H X S+ 0 0 0 -4,-1.4 4,-2.9 2,-0.2 5,-0.2 0.925 110.3 51.7 -70.6 -44.4 27.2 -8.2 -7.8 202 201 A W H X S+ 0 0 42 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.936 112.9 44.7 -55.7 -49.7 28.7 -10.5 -10.5 203 202 A E H X S+ 0 0 88 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.887 112.7 52.1 -64.1 -39.2 32.2 -8.9 -10.0 204 203 A Y H X S+ 0 0 23 -4,-2.0 4,-1.0 -5,-0.2 -2,-0.2 0.960 111.7 45.3 -62.2 -49.4 31.9 -9.1 -6.3 205 204 A V H < S+ 0 0 2 -4,-2.9 3,-0.4 1,-0.2 -2,-0.2 0.890 114.7 48.5 -61.4 -40.3 31.0 -12.8 -6.3 206 205 A Q H < S+ 0 0 101 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.848 120.1 35.6 -68.8 -33.0 33.7 -13.6 -8.7 207 206 A N H < S+ 0 0 121 -4,-1.9 2,-0.3 -5,-0.2 -1,-0.2 0.330 107.4 66.4-110.0 5.4 36.5 -11.8 -6.9 208 207 A N S < S- 0 0 66 -4,-1.0 2,-0.3 -3,-0.4 -36,-0.0 -0.945 82.4-101.2-131.9 151.7 35.7 -12.2 -3.2 209 208 A E + 0 0 146 -2,-0.3 2,-0.3 -37,-0.0 -3,-0.1 -0.548 53.5 144.2 -72.8 125.7 35.7 -15.0 -0.7 210 209 A L - 0 0 13 -2,-0.3 -34,-0.1 -5,-0.1 -35,-0.1 -0.952 56.2 -84.9-147.7 162.2 32.2 -16.4 0.1 211 210 A A > - 0 0 16 -36,-0.3 4,-2.1 -2,-0.3 3,-0.2 -0.415 40.7-117.3 -64.2 146.9 30.8 -19.8 0.9 212 211 A P H > S+ 0 0 111 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.889 117.4 58.7 -51.9 -38.1 30.0 -21.8 -2.3 213 212 A L H > S+ 0 0 27 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.925 105.7 47.0 -56.2 -49.4 26.4 -21.7 -1.0 214 213 A S H > S+ 0 0 1 -3,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.898 111.8 50.6 -63.1 -39.5 26.3 -17.9 -1.0 215 214 A K H X S+ 0 0 60 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.933 111.3 48.1 -65.4 -43.3 27.9 -17.7 -4.4 216 215 A R H X S+ 0 0 153 -4,-2.8 4,-0.6 1,-0.2 -2,-0.2 0.930 115.2 44.9 -59.4 -47.2 25.3 -20.1 -5.9 217 216 A E H >< S+ 0 0 14 -4,-2.5 3,-0.7 -5,-0.2 4,-0.2 0.895 110.7 54.9 -65.7 -40.5 22.4 -18.2 -4.2 218 217 A A H 3< S+ 0 0 2 -4,-2.6 3,-0.3 1,-0.2 -1,-0.2 0.875 117.4 31.9 -62.4 -39.2 23.7 -14.8 -5.3 219 218 A I H >X S+ 0 0 26 -4,-1.7 4,-2.4 1,-0.2 3,-0.9 0.330 80.2 112.6-106.4 8.7 24.0 -15.6 -9.0 220 219 A K T << S+ 0 0 94 -3,-0.7 -1,-0.2 -4,-0.6 4,-0.1 0.769 88.7 33.9 -58.5 -28.0 21.1 -18.0 -9.6 221 220 A H T 34 S+ 0 0 113 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.533 124.3 40.2-104.6 -8.1 19.2 -15.5 -11.7 222 221 A I T X4 S+ 0 0 15 -3,-0.9 3,-2.6 -4,-0.1 -2,-0.2 0.570 85.2 89.7-112.7 -11.9 22.0 -13.6 -13.5 223 222 A K G >< S+ 0 0 119 -4,-2.4 3,-1.6 1,-0.3 -3,-0.1 0.816 80.8 64.5 -60.0 -28.1 24.5 -16.4 -14.3 224 223 A Q G 3 S+ 0 0 119 1,-0.3 -1,-0.3 -5,-0.2 -2,-0.1 0.556 97.0 60.0 -70.5 -4.3 22.8 -16.9 -17.7 225 224 A N G < 0 0 110 -3,-2.6 -1,-0.3 0, 0.0 -2,-0.2 0.364 360.0 360.0-103.0 2.3 23.8 -13.4 -18.6 226 225 A Y < 0 0 109 -3,-1.6 0, 0.0 -4,-0.2 0, 0.0 -0.866 360.0 360.0-131.0 360.0 27.6 -13.9 -18.3