==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DNA REPAIR, HYDROLASE, LYASE 09-DEC-08 3FHF . COMPND 2 MOLECULE: N-GLYCOSYLASE/DNA LYASE; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOCALDOCOCCUS JANNASCHII; . AUTHOR F.FAUCHER,S.DOUBLIE . 214 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11625.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 161 75.2 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 . 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 . 8 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 118 55.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.3 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 1 0 0 1 0 1 2 3 0 2 2 0 0 1 0 0 0 0 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 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 -6 A G 0 0 118 0, 0.0 2,-0.8 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0-155.5 29.2 8.9 23.7 2 -5 A N > - 0 0 85 1,-0.1 3,-1.8 2,-0.0 4,-0.3 -0.811 360.0-163.8 -93.4 107.6 29.5 11.8 26.1 3 -4 A H T 3 S+ 0 0 168 -2,-0.8 3,-0.2 1,-0.3 4,-0.2 0.634 90.5 51.8 -64.0 -15.9 28.0 10.9 29.4 4 -3 A H T 3> S+ 0 0 127 1,-0.1 4,-2.3 2,-0.1 -1,-0.3 0.218 78.7 99.8-106.4 13.4 27.9 14.6 30.4 5 -2 A H H <> S+ 0 0 105 -3,-1.8 4,-2.1 1,-0.2 -1,-0.1 0.886 82.2 49.4 -66.1 -39.6 26.1 15.7 27.2 6 -1 A H H > S+ 0 0 100 -4,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.854 112.1 47.8 -69.5 -35.3 22.7 15.9 28.9 7 0 A H H > S+ 0 0 38 2,-0.2 4,-2.1 -4,-0.2 -2,-0.2 0.911 111.9 50.3 -70.3 -42.8 24.0 17.9 31.9 8 1 A X H X S+ 0 0 103 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.882 111.2 48.7 -63.5 -36.3 25.8 20.2 29.5 9 2 A X H X S+ 0 0 82 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.828 107.0 55.3 -73.5 -30.9 22.6 20.7 27.5 10 3 A L H X S+ 0 0 48 -4,-1.6 4,-2.4 2,-0.2 5,-0.2 0.933 108.9 48.2 -65.3 -44.6 20.5 21.4 30.6 11 4 A I H X S+ 0 0 23 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.929 112.6 49.4 -59.9 -44.1 22.9 24.1 31.5 12 5 A K H X S+ 0 0 121 -4,-1.9 4,-1.4 1,-0.2 -2,-0.2 0.868 110.0 50.4 -62.7 -41.3 22.6 25.5 28.0 13 6 A K H X S+ 0 0 94 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.914 109.7 50.0 -64.3 -45.5 18.8 25.4 28.0 14 7 A I H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.901 109.2 51.3 -61.8 -40.2 18.6 27.2 31.3 15 8 A E H X S+ 0 0 62 -4,-2.0 4,-0.9 1,-0.2 -1,-0.2 0.845 108.9 53.6 -64.7 -31.5 20.9 29.9 30.0 16 9 A E H < S+ 0 0 104 -4,-1.4 3,-0.5 2,-0.2 -2,-0.2 0.916 108.4 48.0 -67.9 -42.5 18.6 30.1 27.0 17 10 A L H >< S+ 0 0 10 -4,-2.3 3,-1.8 1,-0.2 6,-0.8 0.886 106.3 57.3 -65.6 -38.0 15.6 30.7 29.3 18 11 A K H 3< S+ 0 0 39 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.768 105.2 53.2 -63.4 -24.5 17.5 33.4 31.2 19 12 A N T 3< S+ 0 0 141 -4,-0.9 -1,-0.3 -3,-0.5 2,-0.2 0.034 105.0 71.6 -98.0 24.9 17.9 35.1 27.9 20 13 A S S X S- 0 0 44 -3,-1.8 3,-1.3 -5,-0.0 4,-0.5 -0.729 100.1 -94.3-129.0 178.9 14.1 35.0 27.2 21 14 A E T 3> S+ 0 0 161 1,-0.3 4,-1.5 -2,-0.2 3,-0.4 0.684 113.9 79.2 -69.5 -15.7 11.0 36.7 28.5 22 15 A I H 3> S+ 0 0 23 1,-0.2 4,-2.5 -5,-0.2 -1,-0.3 0.849 83.9 62.9 -60.1 -32.7 10.6 33.7 30.8 23 16 A K H <> S+ 0 0 70 -3,-1.3 4,-2.8 -6,-0.8 -1,-0.2 0.911 102.4 47.7 -59.4 -43.8 13.3 35.3 33.0 24 17 A D H > S+ 0 0 117 -4,-0.5 4,-1.7 -3,-0.4 -1,-0.2 0.851 111.4 51.1 -66.5 -34.7 11.0 38.4 33.7 25 18 A I H X S+ 0 0 83 -4,-1.5 4,-1.5 2,-0.2 -2,-0.2 0.919 114.4 42.3 -69.2 -44.4 8.1 36.1 34.5 26 19 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.912 112.1 54.5 -69.1 -41.8 10.0 34.0 36.9 27 20 A D H X S+ 0 0 39 -4,-2.8 4,-2.4 -5,-0.3 -1,-0.2 0.876 106.0 53.3 -59.2 -38.2 11.7 37.1 38.5 28 21 A K H X S+ 0 0 114 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.897 108.3 49.0 -63.7 -42.3 8.3 38.6 39.1 29 22 A R H X S+ 0 0 52 -4,-1.5 4,-1.7 2,-0.2 -2,-0.2 0.911 110.6 51.4 -63.0 -41.7 7.2 35.5 41.0 30 23 A I H X S+ 0 0 5 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.921 108.1 51.9 -61.2 -43.6 10.4 35.6 43.0 31 24 A Q H X S+ 0 0 118 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.878 104.6 56.5 -61.7 -36.3 9.7 39.2 43.9 32 25 A E H < S+ 0 0 73 -4,-1.9 4,-0.3 2,-0.2 -1,-0.2 0.889 107.0 49.0 -63.0 -37.2 6.3 38.3 45.0 33 26 A F H >< S+ 0 0 7 -4,-1.7 3,-1.7 1,-0.2 -2,-0.2 0.928 109.2 53.1 -66.0 -43.4 7.8 35.8 47.5 34 27 A K H >< S+ 0 0 79 -4,-2.2 3,-1.8 1,-0.3 -1,-0.2 0.778 93.9 71.3 -61.5 -28.9 10.2 38.5 48.7 35 28 A S G >< S+ 0 0 38 -4,-1.6 3,-2.2 1,-0.3 4,-0.4 0.694 76.4 81.7 -63.9 -16.4 7.3 40.8 49.4 36 29 A F G X S+ 0 0 18 -3,-1.7 3,-0.8 -4,-0.3 -1,-0.3 0.721 71.8 77.5 -62.1 -17.5 6.4 38.6 52.3 37 30 A K G < S+ 0 0 105 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.817 102.1 40.0 -61.3 -24.9 9.0 40.5 54.3 38 31 A N G < S+ 0 0 143 -3,-2.2 -1,-0.3 -4,-0.2 -2,-0.2 0.502 99.4 96.1-100.4 -6.4 6.3 43.2 54.5 39 32 A K S < S- 0 0 63 -3,-0.8 2,-0.0 -4,-0.4 -3,-0.0 -0.423 76.2-101.6 -84.4 162.0 3.3 41.0 55.0 40 33 A S > - 0 0 49 -2,-0.1 4,-2.0 1,-0.1 3,-0.3 -0.236 29.2-103.6 -80.4 167.7 1.8 40.1 58.4 41 34 A N H > S+ 0 0 27 1,-0.2 4,-2.4 2,-0.2 68,-0.3 0.867 123.0 56.4 -54.5 -39.8 2.0 37.0 60.6 42 35 A E H > S+ 0 0 92 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.906 105.3 49.9 -60.9 -43.2 -1.4 36.1 59.4 43 36 A E H > S+ 0 0 89 -3,-0.3 4,-1.3 1,-0.2 -1,-0.2 0.883 110.9 49.7 -63.1 -40.8 -0.3 36.2 55.8 44 37 A W H X S+ 0 0 2 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.896 107.1 54.4 -66.1 -40.4 2.7 34.0 56.6 45 38 A F H X S+ 0 0 0 -4,-2.4 4,-1.8 62,-0.3 -1,-0.2 0.853 104.6 55.0 -62.7 -34.8 0.5 31.5 58.4 46 39 A K H X S+ 0 0 23 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.857 107.5 49.5 -65.6 -35.9 -1.7 31.1 55.3 47 40 A E H X S+ 0 0 12 -4,-1.3 4,-1.9 2,-0.2 -1,-0.2 0.834 106.8 55.3 -71.5 -31.8 1.3 30.3 53.2 48 41 A L H X S+ 0 0 0 -4,-1.8 4,-1.8 1,-0.2 -2,-0.2 0.897 109.0 48.0 -65.7 -38.4 2.4 27.7 55.8 49 42 A C H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.846 105.4 58.0 -69.9 -34.8 -1.1 26.1 55.4 50 43 A F H X S+ 0 0 0 -4,-1.7 4,-1.1 1,-0.2 -1,-0.2 0.924 109.7 45.3 -59.0 -44.0 -0.7 26.2 51.6 51 44 A C H X S+ 0 0 0 -4,-1.9 4,-0.6 1,-0.2 -2,-0.2 0.839 107.9 55.8 -70.4 -33.6 2.4 24.1 52.0 52 45 A I H < S+ 0 0 3 -4,-1.8 3,-0.2 1,-0.2 -1,-0.2 0.862 112.0 45.7 -65.3 -32.6 0.7 21.8 54.4 53 46 A L H < S+ 0 0 0 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.696 91.8 83.3 -82.6 -21.0 -1.9 21.2 51.8 54 47 A T H >< + 0 0 22 -4,-1.1 3,-1.7 -5,-0.1 -1,-0.2 0.851 64.0 97.0 -51.4 -47.2 0.5 20.7 48.8 55 48 A A T 3< S+ 0 0 28 -4,-0.6 3,-0.1 1,-0.3 -3,-0.0 -0.235 102.5 1.8 -52.0 127.1 1.3 17.0 49.4 56 49 A N T 3 S+ 0 0 83 1,-0.3 35,-0.3 35,-0.1 -1,-0.3 0.822 125.9 78.3 63.7 33.2 -0.9 14.8 47.2 57 50 A F S < S- 0 0 48 -3,-1.7 2,-0.4 33,-0.1 -1,-0.3 -0.702 81.4 -89.6-147.3-162.7 -2.5 17.9 45.6 58 51 A T > - 0 0 72 -2,-0.2 4,-3.2 1,-0.1 5,-0.2 -0.955 17.4-135.3-126.0 143.8 -2.0 20.7 43.1 59 52 A A H > S+ 0 0 23 -2,-0.4 4,-3.0 1,-0.2 5,-0.2 0.916 114.0 51.0 -59.2 -42.0 -0.4 24.2 43.6 60 53 A E H > S+ 0 0 94 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.878 111.4 47.8 -63.4 -36.8 -3.3 25.5 41.6 61 54 A G H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.893 111.2 50.4 -70.6 -39.9 -5.7 23.6 43.9 62 55 A G H X S+ 0 0 0 -4,-3.2 4,-2.4 1,-0.2 -2,-0.2 0.923 107.5 54.0 -63.2 -43.5 -3.8 25.0 46.9 63 56 A I H X S+ 0 0 40 -4,-3.0 4,-2.2 1,-0.2 -1,-0.2 0.874 111.9 44.4 -59.1 -38.7 -4.0 28.5 45.6 64 57 A R H X S+ 0 0 118 -4,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.861 110.5 52.7 -76.2 -34.8 -7.8 28.2 45.3 65 58 A I H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 5,-0.5 0.891 110.7 51.8 -65.0 -35.0 -8.3 26.5 48.7 66 59 A Q H X S+ 0 0 23 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.972 111.6 43.1 -62.2 -57.2 -6.3 29.5 50.0 67 60 A K H < S+ 0 0 172 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.865 116.7 49.9 -57.8 -38.3 -8.5 32.1 48.3 68 61 A E H < S+ 0 0 138 -4,-2.6 -2,-0.2 -5,-0.1 -1,-0.2 0.967 125.6 22.9 -65.7 -55.6 -11.6 30.2 49.3 69 62 A I H >< S+ 0 0 15 -4,-2.8 3,-2.0 -5,-0.2 2,-0.2 0.955 80.4 145.2 -78.9 -56.2 -10.8 29.7 53.0 70 63 A G T >< S+ 0 0 20 -4,-2.1 3,-2.2 -5,-0.5 4,-0.2 -0.322 77.0 21.3 57.7-117.8 -8.3 32.5 53.8 71 64 A D T >> S+ 0 0 93 1,-0.3 3,-2.2 -2,-0.2 4,-1.4 0.731 110.4 81.3 -54.2 -22.6 -8.8 33.8 57.3 72 65 A G H <> S+ 0 0 5 -3,-2.0 4,-1.7 1,-0.3 -1,-0.3 0.686 72.8 73.4 -59.6 -20.0 -10.5 30.4 58.1 73 66 A F H <4 S+ 0 0 0 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.747 111.7 29.8 -66.1 -19.7 -7.1 28.8 58.5 74 67 A L H <4 S+ 0 0 38 -3,-2.2 -2,-0.2 -4,-0.2 -1,-0.2 0.682 129.3 35.2-109.2 -26.0 -7.0 30.7 61.8 75 68 A T H < S+ 0 0 87 -4,-1.4 -3,-0.2 2,-0.1 -2,-0.1 0.746 88.1 97.1-103.9 -28.5 -10.6 31.0 62.8 76 69 A L S < S- 0 0 15 -4,-1.7 2,-0.1 -5,-0.2 5,-0.0 -0.399 71.2-123.4 -68.9 134.9 -12.4 27.8 61.8 77 70 A P >> - 0 0 51 0, 0.0 4,-2.2 0, 0.0 3,-0.6 -0.390 34.6 -97.1 -73.9 157.3 -12.9 25.0 64.3 78 71 A R H 3> S+ 0 0 80 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.867 123.4 47.9 -35.2 -59.7 -11.5 21.6 63.6 79 72 A E H 3> S+ 0 0 124 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.863 111.8 47.7 -55.5 -44.8 -14.8 20.3 62.3 80 73 A E H <> S+ 0 0 110 -3,-0.6 4,-1.6 2,-0.2 -1,-0.2 0.838 113.8 47.3 -69.7 -32.6 -15.6 23.2 60.0 81 74 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.903 109.0 53.2 -73.7 -42.2 -12.2 23.2 58.4 82 75 A E H X S+ 0 0 53 -4,-2.6 4,-1.7 -5,-0.3 -2,-0.2 0.851 109.5 52.1 -59.9 -34.2 -12.2 19.5 57.9 83 76 A E H X S+ 0 0 100 -4,-1.4 4,-2.2 -5,-0.2 -1,-0.2 0.905 108.8 46.7 -70.5 -44.8 -15.6 20.0 56.1 84 77 A K H X S+ 0 0 88 -4,-1.6 4,-1.6 1,-0.2 -2,-0.2 0.901 112.1 51.3 -66.4 -38.8 -14.4 22.7 53.7 85 78 A L H <>S+ 0 0 0 -4,-2.4 5,-1.8 2,-0.2 4,-0.4 0.895 110.4 48.7 -65.5 -39.9 -11.3 20.7 52.8 86 79 A K H ><5S+ 0 0 109 -4,-1.7 3,-1.1 -5,-0.2 -1,-0.2 0.937 115.4 44.0 -64.6 -46.1 -13.3 17.6 52.0 87 80 A N H 3<5S+ 0 0 115 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.708 106.9 61.1 -72.1 -21.2 -15.8 19.6 49.9 88 81 A L T 3<5S- 0 0 35 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.497 122.9 -99.3 -85.1 -2.9 -12.9 21.5 48.2 89 82 A G T < 5S+ 0 0 45 -3,-1.1 2,-0.4 -4,-0.4 -3,-0.2 0.335 72.8 141.8 107.0 -8.3 -11.5 18.3 46.8 90 83 A H > < - 0 0 3 -5,-1.8 3,-1.0 1,-0.2 -1,-0.3 -0.551 38.0-156.6 -73.8 125.5 -8.6 17.4 49.1 91 84 A R T 3 S+ 0 0 176 -2,-0.4 3,-0.3 -35,-0.3 -1,-0.2 0.749 92.1 48.8 -71.9 -25.4 -8.4 13.7 49.7 92 85 A F T 3> + 0 0 68 1,-0.2 4,-2.5 -36,-0.1 5,-0.3 -0.085 68.4 137.6-106.2 35.8 -6.6 14.0 53.0 93 86 A Y H <> + 0 0 70 -3,-1.0 4,-1.9 1,-0.2 -1,-0.2 0.823 69.1 53.8 -48.1 -40.1 -9.0 16.6 54.5 94 87 A R H > S+ 0 0 137 -3,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.970 113.5 37.8 -63.2 -57.3 -9.0 14.9 57.9 95 88 A K H > S+ 0 0 87 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.920 118.0 49.6 -61.5 -46.6 -5.2 14.8 58.5 96 89 A R H X S+ 0 0 17 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.877 107.7 54.1 -62.5 -38.3 -4.5 18.2 57.0 97 90 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.3 -1,-0.2 0.881 110.8 47.4 -63.0 -38.2 -7.2 19.9 59.0 98 91 A E H X S+ 0 0 71 -4,-1.6 4,-2.5 2,-0.2 5,-0.2 0.936 110.6 50.1 -68.8 -47.5 -5.6 18.5 62.2 99 92 A Y H X S+ 0 0 58 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.925 111.5 49.9 -56.0 -46.6 -2.1 19.6 61.2 100 93 A I H X S+ 0 0 0 -4,-2.4 4,-0.6 2,-0.2 -1,-0.2 0.927 110.6 47.7 -59.1 -49.1 -3.4 23.1 60.5 101 94 A V H >< S+ 0 0 39 -4,-2.0 3,-1.2 1,-0.2 -1,-0.2 0.918 112.9 49.3 -59.6 -44.8 -5.2 23.5 63.8 102 95 A L H >< S+ 0 0 61 -4,-2.5 3,-1.5 1,-0.3 -1,-0.2 0.862 103.4 60.6 -63.0 -36.3 -2.2 22.2 65.7 103 96 A A H >< S+ 0 0 0 -4,-2.2 3,-2.2 1,-0.3 -1,-0.3 0.655 82.2 86.9 -66.2 -14.3 0.1 24.6 63.9 104 97 A R G X< S+ 0 0 46 -3,-1.2 3,-1.8 -4,-0.6 -1,-0.3 0.706 70.7 71.6 -61.0 -20.0 -2.0 27.4 65.3 105 98 A R G < S+ 0 0 122 -3,-1.5 -1,-0.3 1,-0.3 -2,-0.1 0.649 104.4 43.2 -70.5 -10.4 0.1 27.5 68.5 106 99 A F G < S+ 0 0 32 -3,-2.2 -1,-0.3 1,-0.1 3,-0.3 -0.039 74.0 134.0-118.5 25.2 2.8 29.0 66.2 107 100 A K < + 0 0 123 -3,-1.8 2,-1.0 1,-0.3 3,-0.3 0.743 65.0 66.2 -51.0 -27.3 0.4 31.4 64.4 108 101 A N > + 0 0 70 1,-0.2 4,-1.7 -4,-0.1 -1,-0.3 -0.302 68.1 148.7 -89.7 51.7 2.9 34.2 64.8 109 102 A I H > + 0 0 0 -2,-1.0 4,-2.6 -68,-0.3 -1,-0.2 0.743 59.5 59.6 -60.0 -28.4 5.1 32.2 62.4 110 103 A K H > S+ 0 0 24 -3,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.960 106.7 45.4 -68.0 -48.7 6.8 35.3 60.9 111 104 A D H > S+ 0 0 82 -3,-0.2 4,-0.8 1,-0.2 -2,-0.2 0.885 115.9 48.1 -60.9 -38.4 8.2 36.5 64.2 112 105 A I H >X S+ 0 0 30 -4,-1.7 3,-0.7 2,-0.2 4,-0.7 0.960 113.3 45.9 -66.1 -52.8 9.3 33.0 65.1 113 106 A V H >< S+ 0 0 3 -4,-2.6 3,-0.8 1,-0.2 -2,-0.2 0.895 112.8 49.5 -58.7 -43.0 11.0 32.3 61.7 114 107 A E H 3< S+ 0 0 71 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.677 97.9 70.2 -73.1 -14.6 12.7 35.7 61.6 115 108 A S H << S+ 0 0 86 -4,-0.8 -1,-0.2 -3,-0.7 -2,-0.2 0.796 83.1 91.5 -72.2 -27.1 14.1 35.3 65.1 116 109 A F S << S- 0 0 64 -3,-0.8 3,-0.1 -4,-0.7 6,-0.0 -0.273 88.9-114.9 -70.5 155.9 16.5 32.5 63.9 117 110 A E S S- 0 0 173 1,-0.1 2,-0.3 2,-0.0 -1,-0.1 0.824 89.9 -22.3 -56.0 -37.3 20.0 33.1 62.8 118 111 A N S > S- 0 0 75 -5,-0.1 4,-1.7 1,-0.0 5,-0.1 -0.958 72.0 -86.2-163.6 177.7 19.1 32.0 59.3 119 112 A E H > S+ 0 0 35 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 0.752 117.8 60.2 -66.6 -29.8 16.7 30.0 57.1 120 113 A K H > S+ 0 0 61 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.914 110.4 40.4 -66.4 -44.0 18.6 26.7 57.6 121 114 A V H > S+ 0 0 51 2,-0.2 4,-1.5 1,-0.2 -2,-0.2 0.847 113.4 54.7 -72.4 -34.7 18.1 26.8 61.4 122 115 A A H X S+ 0 0 0 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.906 104.2 55.6 -65.5 -39.8 14.5 28.0 60.9 123 116 A R H X S+ 0 0 3 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.901 102.6 56.1 -58.0 -42.2 13.9 25.0 58.7 124 117 A E H X S+ 0 0 74 -4,-1.3 4,-2.3 1,-0.2 -1,-0.2 0.889 107.9 48.4 -57.7 -42.0 15.1 22.7 61.5 125 118 A F H X S+ 0 0 28 -4,-1.5 4,-2.3 2,-0.2 5,-0.4 0.916 110.0 51.3 -65.7 -43.2 12.5 24.3 63.8 126 119 A L H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.936 113.6 44.0 -60.1 -47.8 9.7 23.9 61.3 127 120 A V H < S+ 0 0 32 -4,-2.6 6,-0.2 1,-0.2 -2,-0.2 0.962 117.3 43.9 -62.9 -52.2 10.4 20.2 60.6 128 121 A R H < S+ 0 0 208 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.806 123.8 31.1 -65.1 -34.3 10.8 19.3 64.3 129 122 A N H < S+ 0 0 70 -4,-2.3 2,-0.7 -5,-0.2 -1,-0.2 0.753 104.5 70.4-100.6 -26.7 7.9 21.1 65.8 130 123 A I S >< S- 0 0 4 -4,-1.9 3,-1.6 -5,-0.4 -1,-0.1 -0.835 71.3-141.5-102.8 112.4 5.1 21.2 63.2 131 124 A K T 3 S+ 0 0 101 -2,-0.7 -28,-0.1 1,-0.3 3,-0.1 -0.428 90.6 33.3 -65.5 137.0 3.4 18.0 62.3 132 125 A G T 3 S+ 0 0 27 1,-0.1 2,-0.5 -2,-0.1 -1,-0.3 0.392 98.4 102.7 95.9 -3.0 2.6 17.7 58.6 133 126 A I < + 0 0 7 -3,-1.6 -3,-0.2 -6,-0.2 -1,-0.1 -0.930 43.1 168.0-119.8 108.9 5.8 19.6 57.8 134 127 A G > - 0 0 26 -2,-0.5 4,-2.6 -3,-0.1 5,-0.2 -0.341 56.8 -80.4-102.0-171.6 8.9 17.7 56.6 135 128 A Y H > S+ 0 0 28 39,-0.3 4,-2.0 1,-0.2 5,-0.2 0.868 130.8 50.4 -61.2 -35.5 12.1 19.0 55.0 136 129 A K H > S+ 0 0 38 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.942 113.7 43.8 -67.3 -46.9 10.4 19.4 51.6 137 130 A E H > S+ 0 0 42 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.859 113.8 50.5 -65.5 -38.0 7.4 21.3 53.0 138 131 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.897 112.3 47.0 -66.4 -42.7 9.5 23.5 55.2 139 132 A S H X S+ 0 0 0 -4,-2.0 4,-2.5 -5,-0.2 -2,-0.2 0.899 111.1 52.0 -64.9 -41.9 11.8 24.4 52.3 140 133 A H H X S+ 0 0 9 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.935 111.4 47.6 -60.1 -47.2 8.8 25.1 50.1 141 134 A F H X S+ 0 0 0 -4,-2.3 4,-1.0 1,-0.2 -2,-0.2 0.940 112.0 48.2 -60.3 -50.9 7.3 27.4 52.8 142 135 A L H <>S+ 0 0 0 -4,-2.5 5,-2.8 1,-0.2 3,-0.4 0.879 112.1 49.9 -60.3 -38.7 10.6 29.3 53.3 143 136 A R H ><5S+ 0 0 1 -4,-2.5 3,-1.9 1,-0.2 -1,-0.2 0.949 108.6 53.5 -63.8 -47.2 11.0 29.7 49.6 144 137 A N H 3<5S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.663 109.3 48.1 -65.2 -15.8 7.5 31.0 49.2 145 138 A V T 3<5S- 0 0 4 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.165 133.3 -78.5-109.3 16.5 8.0 33.7 51.9 146 139 A G T < 5S+ 0 0 10 -3,-1.9 2,-0.3 1,-0.3 -3,-0.2 0.497 81.3 132.3 110.9 0.8 11.3 35.0 50.5 147 140 A Y < - 0 0 52 -5,-2.8 -1,-0.3 -6,-0.1 3,-0.2 -0.699 30.9-167.9 -91.6 141.5 14.3 32.8 51.3 148 141 A D + 0 0 26 -2,-0.3 50,-1.7 1,-0.1 49,-0.9 0.563 68.0 64.6-105.4 -7.9 16.6 31.9 48.5 149 142 A D S S+ 0 0 54 48,-0.2 2,-0.4 47,-0.2 -1,-0.1 -0.027 77.1 90.5-111.9 33.4 19.0 29.1 49.6 150 143 A V - 0 0 1 -3,-0.2 2,-0.3 -11,-0.1 -3,-0.0 -0.992 62.9-139.6-128.2 132.1 16.7 26.1 50.3 151 144 A A - 0 0 5 -2,-0.4 2,-0.8 28,-0.1 -12,-0.1 -0.624 7.2-140.4 -88.8 147.2 15.8 23.4 47.7 152 145 A I - 0 0 10 -2,-0.3 2,-1.2 45,-0.2 5,-0.1 -0.900 21.0-162.6-106.8 98.2 12.3 22.0 47.4 153 146 A I + 0 0 4 -2,-0.8 2,-0.1 4,-0.1 -17,-0.1 -0.701 18.3 170.4 -92.4 93.0 13.1 18.3 46.8 154 147 A D > - 0 0 16 -2,-1.2 4,-1.8 -18,-0.1 5,-0.1 -0.382 49.8 -96.4 -92.9 174.6 9.9 16.7 45.4 155 148 A R H > S+ 0 0 177 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.703 120.0 56.3 -66.1 -21.2 9.4 13.3 43.8 156 149 A H H > S+ 0 0 63 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.916 107.7 44.2 -79.9 -43.2 9.7 14.7 40.3 157 150 A I H > S+ 0 0 12 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.883 111.2 56.9 -68.0 -34.0 13.2 16.2 40.7 158 151 A L H X S+ 0 0 12 -4,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.908 107.9 47.1 -62.5 -40.3 14.3 13.0 42.5 159 152 A R H X S+ 0 0 124 -4,-1.3 4,-2.8 2,-0.2 -1,-0.2 0.911 113.0 48.3 -67.1 -40.8 13.3 11.0 39.5 160 153 A E H X S+ 0 0 67 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.921 112.5 48.8 -65.5 -42.1 15.1 13.4 37.1 161 154 A L H <>S+ 0 0 5 -4,-3.0 5,-3.3 2,-0.2 6,-1.0 0.906 114.5 45.6 -62.6 -43.6 18.2 13.3 39.3 162 155 A Y H ><5S+ 0 0 85 -4,-2.3 3,-1.5 -5,-0.2 -2,-0.2 0.935 113.0 49.1 -65.6 -47.6 18.1 9.5 39.5 163 156 A E H 3<5S+ 0 0 106 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.828 113.3 46.4 -63.3 -34.4 17.5 9.0 35.8 164 157 A N T 3<5S- 0 0 57 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.135 118.4-111.7 -96.1 19.6 20.3 11.4 34.8 165 158 A N T < 5S+ 0 0 146 -3,-1.5 -3,-0.2 2,-0.2 -2,-0.1 0.739 80.5 125.1 60.2 33.8 22.7 9.8 37.3 166 159 A Y S - 0 0 53 -2,-0.7 4,-2.8 1,-0.1 3,-0.2 -0.444 39.2-102.7 -79.4 162.0 16.4 11.9 56.2 176 169 A R H > S+ 0 0 101 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.935 125.2 52.7 -48.6 -49.1 17.8 15.3 57.2 177 170 A R H > S+ 0 0 156 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.876 111.6 43.5 -54.3 -45.6 21.2 14.1 56.1 178 171 A K H > S+ 0 0 44 -3,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.852 111.5 54.3 -72.4 -35.1 20.0 12.9 52.7 179 172 A Y H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.954 110.5 45.0 -64.2 -48.9 18.0 16.0 52.1 180 173 A L H X S+ 0 0 47 -4,-2.5 4,-1.6 -5,-0.2 -1,-0.2 0.822 111.9 54.8 -63.7 -32.1 20.9 18.4 52.7 181 174 A E H X S+ 0 0 91 -4,-1.3 4,-0.9 -5,-0.3 -1,-0.2 0.942 112.6 40.1 -67.2 -48.4 23.1 16.1 50.6 182 175 A I H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 3,-0.3 0.837 110.4 60.1 -70.2 -32.1 20.8 16.3 47.6 183 176 A E H X S+ 0 0 4 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.888 101.1 55.7 -61.8 -37.9 20.2 20.0 48.2 184 177 A N H X S+ 0 0 77 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.816 103.9 52.2 -66.0 -31.8 23.9 20.7 47.8 185 178 A I H X S+ 0 0 44 -4,-0.9 4,-2.3 -3,-0.3 -1,-0.2 0.947 112.1 46.1 -68.2 -46.3 24.0 19.1 44.3 186 179 A L H X S+ 0 0 9 -4,-1.8 4,-2.7 1,-0.2 -2,-0.2 0.881 109.6 55.6 -61.9 -37.0 21.1 21.3 43.3 187 180 A R H X S+ 0 0 40 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.886 107.4 49.1 -63.5 -39.1 22.9 24.2 44.8 188 181 A D H X S+ 0 0 79 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.910 110.1 50.4 -66.7 -43.1 26.0 23.5 42.7 189 182 A I H X S+ 0 0 12 -4,-2.3 4,-1.0 1,-0.2 -2,-0.2 0.946 109.3 53.8 -58.9 -44.9 23.9 23.3 39.5 190 183 A G H ><>S+ 0 0 1 -4,-2.7 5,-3.0 1,-0.2 3,-0.9 0.908 109.1 45.7 -56.2 -46.0 22.4 26.6 40.5 191 184 A E H ><5S+ 0 0 119 -4,-2.1 3,-1.1 1,-0.3 -1,-0.2 0.868 103.9 63.6 -67.7 -31.4 25.7 28.3 40.8 192 185 A E H 3<5S+ 0 0 97 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.760 117.0 30.3 -62.7 -22.6 26.8 26.8 37.5 193 186 A V T <<5S- 0 0 0 -4,-1.0 -1,-0.3 -3,-0.9 -2,-0.2 0.235 114.8-115.2-117.5 10.2 24.0 28.9 36.0 194 187 A N T < 5S+ 0 0 132 -3,-1.1 2,-0.4 1,-0.2 -3,-0.2 0.887 71.2 131.4 56.4 46.1 24.2 31.7 38.5 195 188 A L < - 0 0 18 -5,-3.0 -1,-0.2 -8,-0.1 -2,-0.2 -0.953 56.2-124.0-126.5 146.0 20.7 31.1 40.0 196 189 A K > - 0 0 107 -2,-0.4 4,-2.9 1,-0.1 5,-0.2 -0.426 34.4-106.9 -79.5 163.4 19.7 30.9 43.7 197 190 A L H > S+ 0 0 8 -49,-0.9 4,-2.0 1,-0.2 -45,-0.2 0.864 120.8 57.9 -61.4 -34.7 17.9 27.7 44.7 198 191 A S H > S+ 0 0 0 -50,-1.7 4,-0.8 1,-0.2 -1,-0.2 0.929 113.9 38.6 -59.4 -44.4 14.6 29.6 45.0 199 192 A E H >> S+ 0 0 31 -51,-0.2 4,-1.9 2,-0.2 3,-0.6 0.894 110.5 57.6 -72.8 -44.7 14.9 30.6 41.3 200 193 A L H 3X S+ 0 0 2 -4,-2.9 4,-2.7 1,-0.2 5,-0.2 0.883 100.2 60.5 -55.0 -40.9 16.3 27.3 40.0 201 194 A D H 3X S+ 0 0 19 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.883 106.7 44.8 -55.1 -43.5 13.2 25.6 41.3 202 195 A L H S+ 0 0 82 -4,-2.1 4,-2.6 1,-0.2 5,-0.5 0.903 110.2 53.9 -64.4 -38.6 9.3 23.4 36.9 206 199 A Y H X5S+ 0 0 59 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.900 106.7 51.2 -63.0 -38.8 9.0 25.6 33.8 207 200 A L H <5S+ 0 0 62 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.819 115.5 43.8 -65.2 -30.4 11.1 23.2 31.8 208 201 A R H <5S+ 0 0 65 -4,-1.4 -2,-0.2 -3,-0.2 -1,-0.2 0.809 135.9 7.7 -85.1 -32.0 8.8 20.4 33.0 209 202 A T H <5S- 0 0 66 -4,-2.6 -3,-0.2 2,-0.2 -2,-0.2 0.581 84.7-122.7-128.3 -16.0 5.4 22.1 32.6 210 203 A G S <