==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER UNKNOWN FUNCTION 05-JAN-10 3L9T . COMPND 2 MOLECULE: PUTATIVE UNCHARACTERIZED PROTEIN SMU.31; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; . AUTHOR X.-D.SU,Q.CAO,X.LIU . 201 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10575.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 155 77.1 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 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 118 58.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 0 0 4 2 0 3 1 0 1 0 0 1 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 0 A S > 0 0 112 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -20.7 16.5 0.5 29.6 2 1 A X H > + 0 0 38 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.869 360.0 48.5 -69.9 -38.8 16.9 4.3 30.1 3 2 A K H > S+ 0 0 153 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.855 109.7 52.3 -64.9 -36.5 13.3 4.2 29.0 4 3 A Q H > S+ 0 0 140 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.937 107.1 51.4 -63.3 -46.9 12.7 1.5 31.6 5 4 A Y H X S+ 0 0 46 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.901 109.6 50.5 -58.8 -42.0 14.3 3.6 34.3 6 5 A V H X S+ 0 0 11 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.914 108.5 51.3 -60.7 -45.5 12.1 6.6 33.4 7 6 A A H X S+ 0 0 40 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.882 109.1 52.2 -60.1 -38.7 9.0 4.3 33.6 8 7 A R H X S+ 0 0 130 -4,-2.4 4,-2.8 2,-0.2 -1,-0.2 0.899 107.7 51.3 -61.2 -41.4 10.1 3.2 37.0 9 8 A L H X S+ 0 0 0 -4,-2.0 4,-2.8 1,-0.2 5,-0.3 0.886 106.3 54.7 -65.1 -39.2 10.5 6.9 38.1 10 9 A E H X S+ 0 0 54 -4,-2.3 4,-1.1 2,-0.2 -1,-0.2 0.881 112.5 43.6 -60.9 -38.9 6.9 7.5 36.9 11 10 A K H < S+ 0 0 149 -4,-1.7 -2,-0.2 2,-0.2 -1,-0.2 0.929 117.4 43.9 -71.7 -47.8 5.7 4.7 39.1 12 11 A D H >< S+ 0 0 63 -4,-2.8 3,-0.8 1,-0.2 -2,-0.2 0.910 118.1 42.4 -64.4 -45.7 7.8 5.5 42.2 13 12 A F H 3< S+ 0 0 10 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.732 92.8 79.2 -78.2 -23.9 7.1 9.3 42.1 14 13 A S T 3< 0 0 67 -4,-1.1 -1,-0.2 -5,-0.3 -2,-0.1 0.551 360.0 360.0 -64.4 -2.5 3.4 9.1 41.3 15 14 A L < 0 0 176 -3,-0.8 -3,-0.0 -4,-0.1 0, 0.0 -0.477 360.0 360.0 -97.2 360.0 3.1 8.4 45.1 16 ! 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 17 20 A K > 0 0 81 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -23.0 13.0 16.5 48.2 18 21 A E H > + 0 0 59 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.917 360.0 41.4 -66.6 -43.0 12.5 12.9 47.0 19 22 A E H > S+ 0 0 27 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.930 117.1 49.2 -68.3 -44.6 12.7 14.0 43.4 20 23 A E H > S+ 0 0 78 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.886 111.0 49.6 -59.2 -41.1 15.6 16.3 44.2 21 24 A Q H X S+ 0 0 133 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.883 111.1 47.8 -71.2 -39.2 17.5 13.6 46.2 22 25 A R H X S+ 0 0 58 -4,-1.8 4,-3.0 2,-0.2 5,-0.2 0.905 112.6 50.3 -64.4 -42.1 17.2 11.0 43.4 23 26 A A H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.945 111.5 47.4 -61.7 -49.6 18.3 13.6 40.8 24 27 A L H X S+ 0 0 63 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.930 113.9 48.1 -54.9 -49.9 21.4 14.5 42.9 25 28 A T H X S+ 0 0 81 -4,-2.4 4,-1.1 1,-0.2 -2,-0.2 0.943 113.9 45.8 -57.9 -50.2 22.2 10.8 43.5 26 29 A D H X S+ 0 0 18 -4,-3.0 4,-0.8 1,-0.2 3,-0.2 0.880 113.0 50.4 -62.3 -38.7 21.8 10.0 39.8 27 30 A Y H < S+ 0 0 63 -4,-2.9 3,-0.5 1,-0.2 -1,-0.2 0.903 113.4 45.4 -65.2 -42.3 23.9 13.1 38.8 28 31 A K H < S+ 0 0 146 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.632 113.3 51.9 -72.4 -17.0 26.6 12.1 41.2 29 32 A S H < S+ 0 0 77 -4,-1.1 2,-0.3 -3,-0.2 -1,-0.2 0.548 108.1 44.6-102.9 -9.5 26.6 8.5 40.1 30 33 A N S < S- 0 0 73 -4,-0.8 2,-0.1 -3,-0.5 0, 0.0 -0.903 87.5 -91.4-134.8 160.6 26.9 8.8 36.4 31 34 A D > - 0 0 112 -2,-0.3 4,-2.2 1,-0.1 3,-0.4 -0.408 38.7-117.7 -69.8 149.7 28.9 10.7 33.7 32 35 A G H > S+ 0 0 24 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.805 110.6 59.4 -58.8 -36.0 27.4 14.0 32.5 33 36 A E H > S+ 0 0 128 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.924 111.2 42.1 -60.1 -45.1 27.0 12.8 28.9 34 37 A Y H > S+ 0 0 97 -3,-0.4 4,-2.0 1,-0.2 3,-0.4 0.928 112.5 52.1 -66.2 -48.4 24.8 10.0 30.0 35 38 A I H X S+ 0 0 1 -4,-2.2 4,-3.0 1,-0.2 -2,-0.2 0.821 103.1 59.2 -63.5 -31.5 22.8 12.0 32.5 36 39 A K H X S+ 0 0 64 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.891 107.2 46.8 -61.3 -42.1 22.0 14.7 30.0 37 40 A K H X S+ 0 0 117 -4,-1.0 4,-1.8 -3,-0.4 -2,-0.2 0.888 113.0 49.3 -66.3 -41.3 20.3 12.1 27.8 38 41 A L H X S+ 0 0 3 -4,-2.0 4,-3.1 2,-0.2 5,-0.3 0.929 108.2 54.7 -61.5 -44.6 18.4 10.8 30.8 39 42 A A H X S+ 0 0 0 -4,-3.0 4,-1.8 1,-0.2 -2,-0.2 0.907 109.7 45.0 -59.8 -46.8 17.3 14.3 31.8 40 43 A F H X S+ 0 0 73 -4,-2.0 4,-0.7 2,-0.2 -1,-0.2 0.873 114.0 49.8 -64.0 -38.5 15.8 15.1 28.4 41 44 A L H >< S+ 0 0 50 -4,-1.8 3,-1.2 1,-0.2 4,-0.3 0.961 113.3 45.6 -64.3 -48.9 14.0 11.7 28.3 42 45 A A H >< S+ 0 0 0 -4,-3.1 3,-1.3 1,-0.3 -2,-0.2 0.808 104.9 62.8 -65.2 -27.6 12.7 12.2 31.8 43 46 A Y H 3< S+ 0 0 17 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.723 95.9 60.2 -73.3 -15.6 11.6 15.7 30.9 44 47 A Q T << S+ 0 0 138 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.554 80.1 116.5 -85.3 -5.5 9.2 14.3 28.3 45 48 A S < - 0 0 7 -3,-1.3 6,-0.1 -4,-0.3 -3,-0.0 -0.289 65.0-142.0 -61.2 143.6 7.3 12.3 30.9 46 49 A D S S+ 0 0 140 4,-0.1 2,-0.7 5,-0.0 -1,-0.1 0.525 81.2 94.9 -82.1 -4.1 3.7 13.3 31.4 47 50 A V S >> S- 0 0 26 1,-0.2 4,-1.6 2,-0.0 3,-1.1 -0.792 70.4-151.1 -89.9 112.6 4.2 12.7 35.2 48 51 A Y H 3> S+ 0 0 68 -2,-0.7 4,-2.1 1,-0.3 -1,-0.2 0.805 92.6 59.4 -60.2 -30.6 5.0 16.1 36.7 49 52 A Q H 3> S+ 0 0 25 2,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.876 105.1 50.1 -62.4 -38.9 7.2 14.6 39.5 50 53 A V H <> S+ 0 0 0 -3,-1.1 4,-2.5 2,-0.2 -1,-0.2 0.898 108.9 51.1 -68.0 -38.6 9.5 13.0 36.9 51 54 A R H X S+ 0 0 32 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.869 107.6 54.0 -65.3 -35.9 9.8 16.4 35.1 52 55 A X H X S+ 0 0 27 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.950 108.8 48.5 -58.6 -51.1 10.7 17.9 38.4 53 56 A Y H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.928 112.0 49.8 -51.4 -48.2 13.4 15.3 38.8 54 57 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.883 108.6 51.9 -61.0 -41.4 14.6 16.1 35.2 55 58 A V H X S+ 0 0 0 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.846 106.2 53.3 -69.3 -34.0 14.7 19.9 35.9 56 59 A F H X S+ 0 0 14 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.944 108.9 51.5 -58.9 -47.2 16.8 19.3 39.0 57 60 A L H X S+ 0 0 0 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.919 105.7 54.2 -54.9 -46.2 19.2 17.4 36.7 58 61 A F H < S+ 0 0 0 -4,-2.3 4,-0.5 1,-0.2 -1,-0.2 0.916 105.6 54.4 -53.8 -45.4 19.2 20.3 34.3 59 62 A G H >< S+ 0 0 0 -4,-2.0 3,-1.0 1,-0.2 -1,-0.2 0.919 109.4 45.8 -54.1 -46.5 20.3 22.5 37.1 60 63 A Y H 3< S+ 0 0 14 -4,-2.0 3,-0.3 1,-0.2 -1,-0.2 0.801 118.9 43.0 -67.7 -28.2 23.2 20.2 37.9 61 64 A L T >< S+ 0 0 12 -4,-1.9 3,-2.4 -5,-0.2 6,-0.3 0.319 79.9 114.7 -95.7 4.1 24.1 20.1 34.2 62 65 A S T < + 0 0 0 -3,-1.0 6,-0.2 -4,-0.5 -1,-0.2 0.476 54.0 79.9 -68.4 -1.5 23.6 23.8 33.6 63 66 A K T 3 S+ 0 0 150 -3,-0.3 2,-0.7 -4,-0.1 -1,-0.3 0.753 77.1 84.7 -72.2 -21.8 27.2 24.5 32.7 64 67 A D S X> S- 0 0 47 -3,-2.4 4,-1.9 1,-0.2 3,-0.7 -0.765 78.9-151.6 -74.3 113.5 26.3 23.1 29.4 65 68 A K H 3> S+ 0 0 77 -2,-0.7 4,-3.0 1,-0.3 5,-0.2 0.799 94.3 59.8 -62.1 -31.2 24.8 26.2 27.7 66 69 A E H 3> S+ 0 0 155 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.877 108.0 45.9 -63.9 -35.8 22.5 24.0 25.6 67 70 A I H <> S+ 0 0 3 -3,-0.7 4,-2.0 -6,-0.3 -2,-0.2 0.921 113.1 49.6 -68.6 -43.4 21.0 22.7 28.9 68 71 A L H X S+ 0 0 14 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.905 111.2 49.0 -63.9 -44.4 20.8 26.3 30.2 69 72 A I H X S+ 0 0 70 -4,-3.0 4,-2.9 2,-0.2 5,-0.4 0.908 108.3 53.7 -60.1 -44.8 19.1 27.5 27.0 70 73 A F H X>S+ 0 0 44 -4,-1.9 5,-2.3 -5,-0.2 4,-1.8 0.867 110.6 47.6 -59.0 -36.9 16.6 24.6 27.2 71 74 A X H <>S+ 0 0 0 -4,-2.0 5,-0.9 3,-0.2 -2,-0.2 0.937 113.8 48.1 -64.8 -47.1 15.8 25.7 30.7 72 75 A R H <5S+ 0 0 56 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.909 128.2 19.6 -57.6 -47.7 15.4 29.3 29.6 73 76 A D H <5S+ 0 0 54 -4,-2.9 -3,-0.2 -5,-0.1 -2,-0.2 0.751 133.1 27.1-103.6 -31.2 13.2 28.6 26.6 74 77 A E T ><5S+ 0 0 75 -4,-1.8 3,-1.6 -5,-0.4 -3,-0.2 0.847 117.1 48.8-106.2 -46.2 11.6 25.2 26.9 75 78 A V G > - 0 0 36 1,-0.1 4,-1.6 -32,-0.0 3,-0.4 -0.812 66.9-150.9 -99.6 124.7 2.8 22.5 35.8 81 84 A W H > S+ 0 0 149 -2,-0.5 4,-1.5 1,-0.2 -1,-0.1 0.794 96.8 55.2 -61.3 -32.5 3.3 25.1 38.5 82 85 A R H > S+ 0 0 106 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.883 105.4 52.3 -69.6 -38.9 5.5 22.8 40.6 83 86 A V H > S+ 0 0 0 -3,-0.4 4,-1.8 1,-0.2 -2,-0.2 0.867 105.7 56.3 -61.8 -36.7 7.8 22.2 37.7 84 87 A Q H X S+ 0 0 6 -4,-1.6 4,-1.6 1,-0.2 -1,-0.2 0.867 102.8 54.3 -63.6 -37.5 8.1 26.0 37.5 85 88 A E H X S+ 0 0 54 -4,-1.5 4,-1.7 1,-0.2 -1,-0.2 0.917 108.0 49.6 -60.4 -42.3 9.2 26.1 41.1 86 89 A V H X S+ 0 0 4 -4,-1.7 4,-3.0 1,-0.2 -2,-0.2 0.850 103.4 60.2 -68.0 -31.6 12.0 23.6 40.2 87 90 A L H X S+ 0 0 0 -4,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.920 105.4 48.9 -58.4 -44.9 13.0 25.8 37.2 88 91 A A H X S+ 0 0 3 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.877 112.3 47.8 -63.5 -39.4 13.7 28.6 39.7 89 92 A K H X S+ 0 0 112 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.916 111.6 50.1 -66.9 -42.2 15.7 26.3 41.9 90 93 A A H X S+ 0 0 2 -4,-3.0 4,-2.1 1,-0.2 -2,-0.2 0.868 109.2 51.6 -65.8 -36.3 17.7 25.0 38.9 91 94 A F H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.883 110.0 49.0 -67.2 -37.7 18.4 28.5 37.8 92 95 A D H X S+ 0 0 20 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.921 108.4 55.3 -63.9 -42.4 19.7 29.3 41.3 93 96 A E H X S+ 0 0 52 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.894 106.6 50.6 -56.7 -42.6 21.8 26.1 41.0 94 97 A F H X S+ 0 0 10 -4,-2.1 4,-1.8 2,-0.2 5,-0.2 0.946 109.9 49.0 -59.7 -48.9 23.3 27.4 37.8 95 98 A C H X S+ 0 0 0 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.900 112.0 49.1 -61.0 -42.3 24.2 30.8 39.3 96 99 A K H < S+ 0 0 115 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.860 108.9 53.9 -62.5 -38.3 25.8 29.0 42.3 97 100 A K H < S+ 0 0 60 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.836 120.8 29.7 -67.4 -33.2 27.8 26.7 40.1 98 101 A I H < S- 0 0 40 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.576 122.1-100.0-103.4 -8.1 29.4 29.5 38.1 99 102 A E X - 0 0 111 -4,-1.6 4,-1.2 -5,-0.2 -3,-0.1 0.393 25.3-104.6 89.6 134.7 29.4 32.1 40.9 100 103 A Y T 4 S+ 0 0 11 1,-0.2 3,-0.4 2,-0.2 4,-0.4 0.869 117.5 50.5 -56.9 -46.4 26.8 34.9 41.3 101 104 A K T >4 S+ 0 0 129 1,-0.2 3,-0.9 2,-0.2 -1,-0.2 0.907 113.5 46.4 -59.7 -41.7 29.0 37.7 40.1 102 105 A K T 34 S+ 0 0 137 1,-0.2 -1,-0.2 -4,-0.2 4,-0.2 0.687 106.9 59.3 -73.5 -19.2 29.9 35.8 36.9 103 106 A A T >X S+ 0 0 0 -4,-1.2 4,-2.8 -3,-0.4 3,-0.7 0.464 74.8 102.4 -87.7 -1.9 26.3 34.8 36.3 104 107 A L H <> S+ 0 0 20 -3,-0.9 4,-2.8 -4,-0.4 5,-0.2 0.869 76.7 53.0 -51.0 -45.3 25.2 38.5 36.1 105 108 A P H 3> S+ 0 0 88 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.885 113.7 43.9 -60.4 -36.0 25.0 38.5 32.3 106 109 A I H <> S+ 0 0 38 -3,-0.7 4,-2.6 -4,-0.2 5,-0.2 0.884 111.0 53.4 -78.4 -36.3 22.7 35.4 32.4 107 110 A I H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.933 111.5 47.1 -58.1 -45.1 20.7 36.8 35.3 108 111 A D H X S+ 0 0 42 -4,-2.8 4,-1.2 -5,-0.2 -2,-0.2 0.916 111.4 50.7 -63.7 -43.8 20.1 40.0 33.2 109 112 A E H X S+ 0 0 85 -4,-1.9 4,-0.5 -5,-0.2 3,-0.3 0.905 112.0 46.4 -61.5 -44.3 19.2 38.0 30.1 110 113 A W H >< S+ 0 0 0 -4,-2.6 3,-0.8 1,-0.2 -1,-0.2 0.890 109.5 54.9 -65.8 -39.2 16.6 35.9 32.0 111 114 A L H 3< S+ 0 0 6 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.766 113.8 41.4 -65.6 -26.1 15.1 38.9 33.7 112 115 A K H 3< S+ 0 0 148 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.406 87.6 124.1-103.3 0.6 14.6 40.6 30.3 113 116 A S << - 0 0 23 -3,-0.8 6,-0.1 -4,-0.5 -3,-0.1 -0.124 66.4-127.9 -57.3 159.8 13.4 37.4 28.5 114 117 A S S S+ 0 0 118 4,-0.1 2,-0.7 5,-0.0 -1,-0.1 0.678 87.3 89.5 -87.0 -20.3 10.0 37.6 26.8 115 118 A N S >> S- 0 0 37 1,-0.2 4,-1.9 -43,-0.1 3,-0.9 -0.711 70.6-150.1 -79.1 115.9 8.7 34.4 28.5 116 119 A L H 3> S+ 0 0 57 -2,-0.7 4,-2.2 1,-0.3 -1,-0.2 0.800 97.2 56.6 -56.5 -29.5 7.1 35.6 31.7 117 120 A H H 3> S+ 0 0 54 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.829 103.3 53.2 -73.2 -30.6 8.1 32.2 33.3 118 121 A T H <> S+ 0 0 0 -3,-0.9 4,-1.5 2,-0.2 -2,-0.2 0.931 110.6 47.8 -66.0 -44.4 11.7 32.8 32.5 119 122 A R H X S+ 0 0 30 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.916 112.5 47.8 -63.3 -44.7 11.5 36.2 34.2 120 123 A R H X S+ 0 0 18 -4,-2.2 4,-3.6 1,-0.2 5,-0.4 0.888 106.3 57.7 -64.0 -39.2 9.8 34.7 37.3 121 124 A A H X S+ 0 0 0 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.857 110.7 43.1 -62.2 -37.4 12.3 31.9 37.6 122 125 A A H X S+ 0 0 0 -4,-1.5 4,-1.3 2,-0.2 -1,-0.2 0.930 117.7 45.0 -71.4 -47.6 15.2 34.3 37.9 123 126 A T H < S+ 0 0 0 -4,-2.2 -2,-0.2 1,-0.2 4,-0.2 0.938 123.4 34.8 -61.8 -48.5 13.4 36.7 40.3 124 127 A E H >< S+ 0 0 42 -4,-3.6 3,-1.2 1,-0.2 -3,-0.2 0.848 111.1 61.4 -76.0 -37.5 12.0 33.9 42.5 125 128 A G H 3< S+ 0 0 9 -4,-1.8 -1,-0.2 -5,-0.4 -2,-0.2 0.798 102.7 49.8 -65.1 -32.2 15.0 31.5 42.3 126 129 A L T 3< S+ 0 0 0 -4,-1.3 5,-0.3 -5,-0.1 -1,-0.3 0.480 87.3 157.7 -85.8 -4.6 17.5 33.9 43.8 127 130 A R < + 0 0 70 -3,-1.2 37,-0.1 1,-0.3 -35,-0.0 -0.479 64.7 38.9 -65.3 135.0 15.3 34.8 46.8 128 131 A I S > S+ 0 0 60 -2,-0.1 3,-2.1 36,-0.1 -1,-0.3 0.353 83.0 179.6 -83.6 122.6 16.6 35.8 49.2 129 132 A W G > S+ 0 0 0 1,-0.3 3,-2.3 2,-0.2 6,-0.2 0.893 77.4 53.8 -56.7 -46.9 18.8 37.7 46.8 130 133 A T G 3 S+ 0 0 0 1,-0.3 -1,-0.3 5,-0.1 -3,-0.1 0.305 98.9 65.2 -79.1 12.0 20.9 39.5 49.4 131 134 A N G < S+ 0 0 90 -3,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.359 87.4 92.1-101.3 -2.8 21.7 36.1 51.0 132 135 A R S <> S- 0 0 37 -3,-2.3 4,-2.4 -4,-0.3 5,-0.2 -0.648 92.7 -93.1 -87.3 146.4 23.6 35.2 47.9 133 136 A P T 4 S+ 0 0 82 0, 0.0 2,-2.2 0, 0.0 -1,-0.1 -0.222 111.4 14.6 -45.2 149.7 27.3 35.8 47.4 134 137 A Y T > S+ 0 0 43 1,-0.2 4,-2.0 -34,-0.1 7,-0.1 -0.301 122.2 62.1 71.2 -54.1 28.0 39.1 45.7 135 138 A F T 4 S+ 0 0 0 -2,-2.2 7,-0.2 -6,-0.2 -1,-0.2 0.824 96.8 61.1 -69.9 -28.8 24.4 40.4 46.2 136 139 A K T < S+ 0 0 89 -4,-2.4 -1,-0.2 1,-0.2 -6,-0.1 0.897 114.4 34.3 -58.4 -41.6 25.1 40.2 50.0 137 140 A E T 4 S+ 0 0 130 -5,-0.2 -2,-0.2 1,-0.2 -1,-0.2 0.749 126.8 41.6 -83.7 -25.9 28.0 42.7 49.5 138 141 A N >X + 0 0 65 -4,-2.0 3,-2.0 1,-0.2 4,-0.6 -0.459 63.7 166.1-126.3 61.9 26.2 44.6 46.7 139 142 A P H >> S+ 0 0 16 0, 0.0 4,-2.6 0, 0.0 3,-1.2 0.767 75.0 59.0 -49.8 -41.6 22.5 45.0 47.7 140 143 A N H 3> S+ 0 0 72 1,-0.3 4,-3.0 2,-0.2 5,-0.3 0.809 95.6 64.0 -60.3 -30.8 21.7 47.7 45.2 141 144 A E H <> S+ 0 0 45 -3,-2.0 4,-0.9 2,-0.2 -1,-0.3 0.796 111.1 38.6 -60.8 -30.1 22.7 45.3 42.4 142 145 A A H < S+ 0 0 0 -4,-3.0 3,-2.4 1,-0.2 -2,-0.2 0.959 111.2 53.8 -62.3 -51.8 14.4 43.4 40.8 147 150 A A H >< S+ 0 0 2 -4,-3.1 3,-2.2 1,-0.3 -1,-0.2 0.755 92.4 74.1 -56.2 -29.4 12.8 46.8 40.7 148 151 A D T 3< S+ 0 0 123 -4,-1.4 3,-0.3 1,-0.3 -1,-0.3 0.715 95.8 51.1 -57.2 -21.2 13.2 47.0 37.0 149 152 A L T X S+ 0 0 14 -3,-2.4 3,-1.9 -4,-0.3 -1,-0.3 0.178 73.8 113.9-101.6 18.0 10.3 44.5 36.7 150 153 A K T < S+ 0 0 45 -3,-2.2 43,-0.3 1,-0.3 -1,-0.2 0.732 81.6 43.6 -64.6 -21.2 8.0 46.6 38.9 151 154 A E T 3 S+ 0 0 119 -3,-0.3 -1,-0.3 -4,-0.2 39,-0.1 -0.052 83.5 153.7-112.5 32.1 5.7 47.2 36.0 152 155 A D < - 0 0 16 -3,-1.9 6,-0.1 1,-0.1 -3,-0.1 -0.352 47.8-135.2 -64.0 138.0 5.7 43.7 34.6 153 156 A V S S+ 0 0 132 -2,-0.1 2,-0.5 4,-0.1 -1,-0.1 0.771 86.6 79.3 -62.4 -29.4 2.7 42.6 32.7 154 157 A S > - 0 0 15 1,-0.2 4,-2.5 2,-0.0 -2,-0.1 -0.728 62.9-160.7 -89.0 124.0 2.6 39.3 34.5 155 158 A E H > S+ 0 0 93 -2,-0.5 4,-3.0 2,-0.2 5,-0.3 0.919 96.8 60.5 -63.9 -43.8 1.1 39.2 38.0 156 159 A Y H > S+ 0 0 72 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.908 110.4 40.7 -44.7 -50.0 2.9 35.9 38.5 157 160 A V H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.917 112.2 56.1 -65.3 -43.9 6.1 37.9 37.9 158 161 A R H X S+ 0 0 15 -4,-2.5 4,-3.0 1,-0.2 -2,-0.2 0.877 103.0 53.5 -61.5 -40.3 5.0 40.9 39.9 159 162 A K H X S+ 0 0 109 -4,-3.0 4,-2.3 2,-0.2 -1,-0.2 0.903 110.5 48.3 -59.3 -42.2 4.3 38.8 43.1 160 163 A S H X S+ 0 0 2 -4,-1.1 4,-2.5 -5,-0.3 -2,-0.2 0.927 111.9 49.0 -62.5 -48.6 7.9 37.5 42.8 161 164 A V H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 5,-0.2 0.948 111.9 48.7 -54.8 -53.9 9.3 41.0 42.3 162 165 A G H X S+ 0 0 0 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.905 115.1 44.1 -54.6 -46.2 7.3 42.4 45.3 163 166 A N H X S+ 0 0 44 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.841 109.2 55.6 -71.7 -34.0 8.4 39.5 47.6 164 167 A A H X S+ 0 0 0 -4,-2.5 4,-1.6 2,-0.2 -1,-0.2 0.909 112.2 43.6 -65.5 -40.4 12.0 39.7 46.4 165 168 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.855 112.0 54.4 -68.7 -37.9 12.1 43.4 47.4 166 169 A R H X S+ 0 0 58 -4,-1.9 4,-1.0 -5,-0.2 -2,-0.2 0.905 105.2 53.2 -61.6 -44.4 10.3 42.6 50.6 167 170 A D H >< S+ 0 0 11 -4,-2.8 3,-0.8 1,-0.2 4,-0.4 0.946 112.5 45.1 -52.5 -50.8 13.0 39.9 51.5 168 171 A I H >X S+ 0 0 0 -4,-1.6 4,-3.2 1,-0.2 3,-1.7 0.863 102.1 64.6 -66.7 -37.8 15.6 42.6 51.0 169 172 A S H 3< S+ 0 0 1 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.770 93.3 64.3 -55.2 -30.3 13.8 45.3 53.0 170 173 A K T << S+ 0 0 118 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.750 118.9 22.3 -69.5 -24.4 14.1 43.2 56.1 171 174 A K T <4 S+ 0 0 112 -3,-1.7 -2,-0.2 -4,-0.4 -1,-0.2 0.658 135.2 34.5-114.1 -26.6 17.9 43.5 56.1 172 175 A F X + 0 0 46 -4,-3.2 4,-2.1 1,-0.1 5,-0.2 -0.484 67.4 158.2-125.7 62.2 18.5 46.7 54.0 173 176 A P H > S+ 0 0 58 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.876 74.2 48.8 -51.4 -48.2 15.5 48.8 55.0 174 177 A D H > S+ 0 0 121 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.916 109.4 50.3 -62.5 -48.9 17.1 52.1 54.0 175 178 A L H > S+ 0 0 44 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.910 113.6 46.8 -56.6 -44.0 18.2 51.0 50.5 176 179 A V H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.885 111.0 51.2 -67.5 -39.4 14.7 49.7 49.8 177 180 A K H X S+ 0 0 73 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.934 109.1 51.9 -61.9 -45.8 13.1 52.9 51.1 178 181 A I H X S+ 0 0 87 -4,-2.8 4,-0.6 1,-0.2 -2,-0.2 0.906 112.2 45.3 -55.8 -45.9 15.4 54.9 48.9 179 182 A E H >< S+ 0 0 45 -4,-2.0 3,-1.0 1,-0.2 -1,-0.2 0.923 114.2 48.3 -65.8 -45.1 14.5 52.9 45.8 180 183 A L H >< S+ 0 0 6 -4,-2.6 3,-2.0 1,-0.2 -1,-0.2 0.803 97.9 69.9 -66.0 -30.2 10.8 53.0 46.6 181 184 A K H 3< S+ 0 0 139 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.777 95.7 55.7 -59.6 -25.6 10.8 56.7 47.2 182 185 A N T << S+ 0 0 115 -3,-1.0 2,-0.4 -4,-0.6 -1,-0.3 0.423 85.2 109.5 -88.2 2.2 11.4 57.2 43.4 183 186 A W < - 0 0 18 -3,-2.0 2,-0.7 -4,-0.1 -3,-0.0 -0.634 56.5-151.4 -87.7 133.2 8.3 55.2 42.4 184 187 A K - 0 0 128 -2,-0.4 2,-2.4 1,-0.0 3,-0.1 -0.900 13.3-145.9 -99.9 111.2 5.2 56.9 40.9 185 188 A L + 0 0 66 -2,-0.7 -2,-0.0 1,-0.2 -1,-0.0 -0.407 51.7 134.6 -79.3 70.4 2.2 54.7 41.8 186 189 A E + 0 0 167 -2,-2.4 2,-0.3 1,-0.0 -1,-0.2 0.254 57.3 45.2-109.4 10.3 0.3 55.4 38.6 187 190 A S S > S- 0 0 39 -3,-0.1 4,-2.0 1,-0.1 5,-0.2 -0.992 78.4-116.4-150.8 156.9 -0.8 51.8 37.7 188 191 A K H > S+ 0 0 153 -2,-0.3 4,-1.5 1,-0.2 5,-0.1 0.790 113.4 57.5 -59.0 -29.6 -2.4 48.7 39.2 189 192 A E H > S+ 0 0 52 2,-0.2 4,-2.1 1,-0.2 3,-0.3 0.979 108.8 39.0 -67.2 -60.2 0.9 46.9 38.4 190 193 A I H > S+ 0 0 2 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.825 113.8 57.7 -65.4 -30.2 3.4 49.0 40.2 191 194 A N H X S+ 0 0 55 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.881 104.6 50.3 -65.7 -40.1 1.0 49.4 43.1 192 195 A Q H X S+ 0 0 46 -4,-1.5 4,-1.9 -3,-0.3 -2,-0.2 0.963 114.6 44.6 -59.2 -52.1 0.7 45.7 43.6 193 196 A V H X S+ 0 0 0 -4,-2.1 4,-2.2 -43,-0.3 -2,-0.2 0.893 112.7 52.7 -58.2 -41.4 4.5 45.5 43.6 194 197 A Y H X S+ 0 0 66 -4,-2.7 4,-1.7 2,-0.2 -1,-0.2 0.902 106.5 51.2 -64.2 -44.8 4.7 48.5 45.9 195 198 A K H < S+ 0 0 142 -4,-2.5 4,-0.4 1,-0.2 -1,-0.2 0.918 113.6 45.2 -58.2 -46.5 2.3 47.1 48.5 196 199 A L H >< S+ 0 0 43 -4,-1.9 3,-0.5 1,-0.2 -1,-0.2 0.893 116.7 45.2 -62.6 -40.9 4.3 43.9 48.7 197 200 A A H 3< S+ 0 0 0 -4,-2.2 3,-0.3 1,-0.2 -1,-0.2 0.689 110.8 50.5 -82.6 -19.0 7.7 45.6 48.9 198 201 A S T >< + 0 0 18 -4,-1.7 3,-1.7 -3,-0.2 -1,-0.2 0.355 69.6 109.3-107.7 5.0 7.0 48.3 51.4 199 202 A K T < S+ 0 0 133 -3,-0.5 -1,-0.2 -4,-0.4 -2,-0.1 0.867 91.3 32.6 -45.8 -44.4 5.4 46.4 54.3 200 203 A F T 3 S+ 0 0 111 -3,-0.3 2,-0.4 2,-0.1 -1,-0.3 0.198 100.7 93.9-108.4 15.8 8.4 46.9 56.6 201 204 A I < 0 0 29 -3,-1.7 -27,-0.1 -25,-0.1 -31,-0.0 -0.871 360.0 360.0-112.1 145.7 9.7 50.3 55.4 202 205 A D 0 0 165 -2,-0.4 -2,-0.1 -29,-0.0 -3,-0.1 -0.533 360.0 360.0 -69.1 360.0 8.8 53.7 57.0