==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 03-JAN-10 3L8R . COMPND 2 MOLECULE: PUTATIVE PTS SYSTEM, CELLOBIOSE-SPECIFIC IIA . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; . AUTHOR J.LEI,X.LIU,L.LI . 816 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37648.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 727 89.1 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 . 25 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 637 78.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.8 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 7 4 1 11 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 1 A M 0 0 47 0, 0.0 2,-0.2 0, 0.0 68,-0.1 0.000 360.0 360.0 360.0 74.1 22.2 29.7 8.4 2 2 A N > - 0 0 86 68,-0.1 4,-2.2 69,-0.0 5,-0.2 -0.300 360.0 -88.1 107.2 105.4 24.4 31.0 7.0 3 3 A T H > S+ 0 0 67 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.839 121.1 49.4 -63.2 -45.3 27.9 31.9 8.2 4 4 A E H > S+ 0 0 117 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.924 113.4 48.9 -60.5 -45.0 27.3 35.3 9.6 5 5 A E H > S+ 0 0 97 1,-0.2 4,-3.0 2,-0.2 -2,-0.2 0.900 112.6 46.5 -62.3 -45.2 24.2 34.1 11.5 6 6 A L H X S+ 0 0 15 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.789 111.8 50.1 -71.0 -33.0 26.1 31.1 13.0 7 7 A Q H X S+ 0 0 71 -4,-2.3 4,-2.0 -5,-0.2 5,-0.2 0.937 112.6 48.2 -68.6 -42.0 29.1 33.2 14.0 8 8 A V H >X S+ 0 0 93 -4,-2.4 4,-2.7 1,-0.2 3,-0.7 0.976 113.3 47.5 -57.3 -59.2 26.6 35.7 15.6 9 9 A A H 3X S+ 0 0 13 -4,-3.0 4,-2.1 1,-0.3 -1,-0.2 0.860 111.6 51.3 -42.9 -46.4 24.8 32.8 17.4 10 10 A A H 3X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -1,-0.3 0.862 111.7 45.8 -68.8 -32.0 28.1 31.3 18.5 11 11 A F H S+ 0 0 9 -4,-2.9 5,-1.4 1,-0.2 -2,-0.2 0.780 108.4 52.8 -75.2 -31.3 30.3 34.7 48.2 31 31 A M H ><5S+ 0 0 1 -4,-2.1 3,-2.0 -5,-0.3 -1,-0.2 0.920 108.1 52.5 -58.8 -48.5 29.9 31.2 49.6 32 32 A R H 3<5S+ 0 0 83 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.838 103.9 55.3 -61.5 -35.2 33.5 31.3 50.7 33 33 A E T 3<5S- 0 0 148 -4,-1.6 -1,-0.3 2,-0.1 -2,-0.2 0.247 119.3-110.4 -81.6 9.6 32.9 34.6 52.6 34 34 A K T < 5S+ 0 0 149 -3,-2.0 2,-1.4 1,-0.2 -3,-0.2 0.388 78.7 135.4 79.9 -4.1 30.1 32.9 54.5 35 35 A N >< + 0 0 62 -5,-1.4 4,-1.8 -6,-0.2 3,-0.3 -0.529 22.0 167.9 -86.3 77.9 27.6 35.1 52.6 36 36 A Y H > S+ 0 0 58 -2,-1.4 4,-1.7 1,-0.2 -1,-0.2 0.652 70.7 61.5 -66.6 -20.5 24.8 32.7 51.5 37 37 A I H > S+ 0 0 100 2,-0.2 4,-2.1 3,-0.1 -1,-0.2 0.959 106.6 41.4 -68.6 -55.2 22.4 35.4 50.5 38 38 A L H > S+ 0 0 65 -3,-0.3 4,-3.6 1,-0.2 5,-0.2 0.935 114.1 53.7 -60.0 -47.9 24.5 36.9 47.8 39 39 A A H X S+ 0 0 0 -4,-1.8 4,-2.7 1,-0.3 -1,-0.2 0.886 108.9 48.0 -57.8 -44.0 25.5 33.5 46.6 40 40 A E H X S+ 0 0 103 -4,-1.7 4,-0.8 2,-0.2 -1,-0.3 0.899 115.3 46.0 -62.2 -41.8 21.9 32.3 46.2 41 41 A Q H >X S+ 0 0 100 -4,-2.1 4,-1.9 2,-0.2 3,-0.5 0.888 111.0 51.7 -65.1 -46.5 21.1 35.6 44.4 42 42 A K H 3X S+ 0 0 31 -4,-3.6 4,-2.9 1,-0.2 5,-0.2 0.893 104.0 57.9 -62.2 -40.4 24.1 35.4 42.2 43 43 A L H 3X S+ 0 0 12 -4,-2.7 4,-1.4 -5,-0.2 -1,-0.2 0.821 108.0 48.5 -56.0 -29.7 23.1 31.8 41.2 44 44 A Q H X S+ 0 0 37 -4,-2.3 4,-1.3 2,-0.2 3,-1.0 0.919 112.6 54.9 -72.6 -46.2 22.2 35.2 31.8 50 50 A L H >X S+ 0 0 0 -4,-3.6 4,-2.8 1,-0.3 3,-0.8 0.917 100.0 63.4 -53.4 -45.5 22.6 31.5 31.1 51 51 A L H 3X S+ 0 0 101 -4,-3.1 4,-2.8 1,-0.3 -1,-0.3 0.829 97.7 54.9 -48.8 -37.4 19.0 31.4 29.8 52 52 A K H S+ 0 0 74 -4,-2.7 5,-1.6 -5,-0.2 3,-0.3 0.923 112.0 47.5 -56.9 -49.6 16.3 25.0 13.4 64 64 A Y H ><5S+ 0 0 24 -4,-3.0 3,-1.7 1,-0.2 -2,-0.2 0.903 108.4 54.9 -59.3 -42.8 18.4 21.9 12.8 65 65 A A H 3<5S+ 0 0 80 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.814 101.1 59.5 -63.6 -28.7 15.4 19.7 13.7 66 66 A S T 3<5S- 0 0 85 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.345 128.0 -94.5 -83.5 6.1 13.2 21.4 11.1 67 67 A G T < 5S+ 0 0 49 -3,-1.7 2,-0.2 1,-0.3 -3,-0.2 0.301 76.7 143.2 101.3 -7.6 15.6 20.4 8.3 68 68 A T < - 0 0 46 -5,-1.6 -1,-0.3 1,-0.1 2,-0.2 -0.468 50.3-123.8 -66.1 132.4 17.8 23.5 8.1 69 69 A E - 0 0 113 -2,-0.2 2,-0.3 -68,-0.1 -1,-0.1 -0.602 29.0-175.9 -81.4 142.2 21.4 22.6 7.3 70 70 A I - 0 0 2 -2,-0.2 2,-0.8 -6,-0.0 107,-0.4 -0.928 15.9-152.9-145.8 106.3 24.1 23.9 9.7 71 71 A K - 0 0 86 -2,-0.3 2,-0.2 105,-0.1 -65,-0.0 -0.733 23.5-140.3 -83.9 114.2 27.8 23.5 9.2 72 72 A I - 0 0 17 -2,-0.8 2,-0.3 4,-0.1 206,-0.3 -0.539 16.6-163.8 -79.2 140.8 29.3 23.5 12.6 73 73 A E >> - 0 0 35 -2,-0.2 4,-1.9 -67,-0.1 3,-1.4 -0.872 37.2-103.6-116.4 153.9 32.5 25.2 13.0 74 74 A I H 3> S+ 0 0 2 202,-0.4 4,-2.7 -2,-0.3 5,-0.2 0.835 121.2 62.9 -42.8 -40.6 34.9 24.9 16.0 75 75 A I H 3> S+ 0 0 15 1,-0.2 4,-2.8 2,-0.2 -1,-0.3 0.897 104.8 46.3 -57.3 -40.2 33.6 28.2 17.2 76 76 A M H <> S+ 0 0 4 -3,-1.4 4,-3.3 2,-0.2 5,-0.3 0.947 111.1 50.6 -66.7 -47.7 30.2 26.6 17.6 77 77 A V H X S+ 0 0 0 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.904 113.3 48.3 -51.4 -38.8 31.6 23.5 19.3 78 78 A H H X S+ 0 0 27 -4,-2.7 4,-1.8 -5,-0.3 -2,-0.2 0.934 111.2 48.0 -74.7 -46.4 33.5 25.9 21.6 79 79 A A H X S+ 0 0 0 -4,-2.8 4,-3.1 1,-0.2 -2,-0.2 0.916 112.1 49.8 -55.8 -50.3 30.4 28.0 22.4 80 80 A Q H X S+ 0 0 0 -4,-3.3 4,-2.8 1,-0.2 5,-0.3 0.878 110.0 51.4 -57.2 -35.8 28.3 24.9 23.0 81 81 A D H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.3 5,-0.3 0.873 110.2 49.5 -72.0 -33.2 31.0 23.6 25.4 82 82 A H H X S+ 0 0 34 -4,-1.8 4,-2.0 2,-0.2 5,-0.2 0.959 113.4 46.3 -70.2 -45.5 31.0 26.9 27.2 83 83 A L H X S+ 0 0 0 -4,-3.1 4,-2.6 1,-0.2 -2,-0.2 0.967 117.1 41.9 -56.2 -53.9 27.2 26.8 27.5 84 84 A M H X S+ 0 0 2 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.867 116.6 46.0 -75.1 -31.6 27.0 23.2 28.7 85 85 A T H X S+ 0 0 3 -4,-2.3 4,-2.9 -5,-0.3 -1,-0.2 0.884 112.1 53.0 -73.6 -29.7 30.0 23.3 31.1 86 86 A T H X S+ 0 0 0 -4,-2.0 4,-2.6 -5,-0.3 -2,-0.2 0.938 109.5 48.3 -71.8 -40.6 28.7 26.6 32.5 87 87 A M H X S+ 0 0 16 -4,-2.6 4,-2.6 -5,-0.2 -2,-0.2 0.967 112.5 48.7 -55.2 -54.0 25.3 25.0 33.1 88 88 A T H X S+ 0 0 1 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.909 110.4 52.3 -52.9 -42.5 27.0 22.0 34.8 89 89 A L H < S+ 0 0 0 -4,-2.9 -1,-0.2 2,-0.2 -2,-0.2 0.902 108.1 49.2 -66.9 -41.6 29.0 24.4 36.8 90 90 A R H X S+ 0 0 56 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.936 108.4 56.6 -56.9 -44.8 25.9 26.3 38.0 91 91 A E H X S+ 0 0 6 -4,-2.6 4,-1.7 2,-0.2 2,-0.6 0.925 104.5 53.3 -54.6 -51.6 24.4 22.9 38.9 92 92 A V H < S+ 0 0 0 -4,-2.5 100,-0.0 1,-0.2 104,-0.0 -0.771 109.9 43.9 -79.1 126.5 27.3 22.2 41.1 93 93 A A H > S+ 0 0 1 -2,-0.6 4,-2.8 -66,-0.0 5,-0.2 -0.357 103.0 64.1 126.2 -56.6 27.2 25.3 43.2 94 94 A I H X S+ 0 0 52 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.957 113.6 37.7 -58.4 -45.7 23.5 25.1 43.6 95 95 A E H X S+ 0 0 7 -4,-1.7 4,-2.3 2,-0.2 5,-0.2 0.898 115.7 52.6 -70.0 -36.9 24.4 21.9 45.5 96 96 A M H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.847 104.6 54.7 -75.2 -31.8 27.5 23.3 47.0 97 97 A L H X S+ 0 0 8 -4,-2.8 4,-1.8 2,-0.2 -1,-0.2 0.954 106.8 53.0 -59.3 -51.3 25.6 26.2 48.4 98 98 A E H X S+ 0 0 40 -4,-1.8 4,-1.6 1,-0.2 3,-0.4 0.928 111.9 44.8 -47.3 -52.7 23.3 23.7 50.0 99 99 A L H < S+ 0 0 22 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.806 105.2 61.7 -61.6 -34.4 26.3 21.9 51.6 100 100 A Y H < S+ 0 0 17 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.929 106.8 46.4 -60.2 -39.6 27.8 25.2 52.7 101 101 A K H < 0 0 85 -4,-1.8 -2,-0.2 -3,-0.4 -1,-0.2 0.922 360.0 360.0 -65.7 -51.6 24.7 25.7 54.8 102 102 A K < 0 0 122 -4,-1.6 -3,-0.0 33,-0.0 33,-0.0 0.375 360.0 360.0 -49.3 360.0 24.6 22.2 56.4 103 !* 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 0.0 104 1 B M 0 0 111 0, 0.0 3,-0.3 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 121.1 23.6 4.8 7.4 105 2 B N > + 0 0 78 1,-0.2 4,-2.3 2,-0.1 5,-0.2 -0.407 360.0 19.1-100.0 -40.1 24.8 7.4 7.5 106 3 B T H > S+ 0 0 66 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.824 130.0 44.8 -64.2 -31.9 23.0 10.5 8.4 107 4 B E H > S+ 0 0 28 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.876 111.5 53.2 -75.7 -42.8 20.1 8.6 9.9 108 5 B E H > S+ 0 0 97 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.857 110.1 47.8 -58.6 -41.0 22.4 6.3 11.8 109 6 B L H X S+ 0 0 24 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.771 108.9 53.9 -75.7 -30.1 24.3 9.3 13.3 110 7 B Q H X S+ 0 0 47 -4,-1.1 4,-2.7 -5,-0.2 -2,-0.2 0.887 110.1 47.5 -66.8 -38.6 21.0 10.8 14.3 111 8 B V H X S+ 0 0 12 -4,-2.1 4,-2.9 2,-0.2 -2,-0.2 0.955 113.3 47.9 -68.7 -46.5 20.2 7.5 16.1 112 9 B A H X S+ 0 0 12 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.981 111.3 50.3 -55.0 -59.2 23.6 7.5 17.8 113 10 B A H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.935 113.6 45.7 -41.7 -59.8 23.2 11.1 18.8 114 11 B F H X S+ 0 0 76 -4,-2.7 4,-3.4 1,-0.2 5,-0.4 0.857 108.5 56.2 -58.2 -39.2 19.7 10.4 20.3 115 12 B E H X S+ 0 0 69 -4,-2.9 4,-2.0 2,-0.2 5,-0.3 0.950 111.0 44.2 -53.8 -51.0 20.9 7.2 22.0 116 13 B I H X S+ 0 0 0 -4,-2.5 4,-3.4 -5,-0.2 5,-0.2 0.962 116.8 46.4 -57.8 -51.5 23.6 9.3 23.8 117 14 B I H X S+ 0 0 31 -4,-2.6 4,-2.8 -5,-0.2 5,-0.3 0.938 113.5 46.2 -61.3 -53.0 21.1 12.2 24.7 118 15 B L H X S+ 0 0 33 -4,-3.4 4,-1.8 1,-0.2 -1,-0.2 0.953 119.1 42.1 -55.1 -47.6 18.3 10.0 25.9 119 16 B N H X S+ 0 0 3 -4,-2.0 4,-2.3 -5,-0.4 -2,-0.2 0.943 115.1 48.1 -73.2 -37.5 20.6 7.9 28.0 120 17 B S H X S+ 0 0 0 -4,-3.4 4,-3.0 -5,-0.3 -1,-0.2 0.896 109.3 53.5 -64.2 -37.4 22.6 10.8 29.3 121 18 B G H X S+ 0 0 26 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.851 109.1 50.8 -66.3 -36.5 19.5 12.8 30.2 122 19 B N H X S+ 0 0 35 -4,-1.8 4,-1.5 -5,-0.3 -1,-0.2 0.957 110.3 48.1 -63.4 -46.4 18.4 9.8 32.2 123 20 B A H X S+ 0 0 0 -4,-2.3 4,-3.1 1,-0.2 3,-0.3 0.924 107.6 59.2 -59.2 -43.2 21.7 9.6 34.0 124 21 B R H X S+ 0 0 17 -4,-3.0 4,-1.7 1,-0.3 -1,-0.2 0.888 107.4 40.7 -61.5 -45.4 21.5 13.3 34.7 125 22 B S H X S+ 0 0 65 -4,-1.8 4,-2.5 2,-0.2 -1,-0.3 0.734 112.0 57.6 -78.5 -16.9 18.3 13.4 36.7 126 23 B I H X S+ 0 0 9 -4,-1.5 4,-2.5 -3,-0.3 -2,-0.2 0.949 106.5 48.0 -70.9 -45.7 19.4 10.3 38.4 127 24 B V H X S+ 0 0 0 -4,-3.1 4,-2.5 2,-0.2 -2,-0.2 0.860 111.5 52.0 -55.2 -33.7 22.5 12.2 39.5 128 25 B H H X S+ 0 0 51 -4,-1.7 4,-2.8 -5,-0.2 -2,-0.2 0.929 105.4 53.1 -72.7 -39.1 20.0 15.0 40.6 129 26 B E H X S+ 0 0 81 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.924 108.6 52.0 -50.4 -48.2 18.0 12.4 42.6 130 27 B A H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 5,-0.3 0.961 108.4 49.2 -59.8 -49.4 21.3 11.5 44.3 131 28 B F H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.929 109.3 53.5 -52.2 -44.8 21.9 15.2 45.1 132 29 B D H X S+ 0 0 90 -4,-2.8 4,-1.5 2,-0.2 -1,-0.2 0.899 109.5 49.7 -56.7 -38.1 18.4 15.4 46.5 133 30 B A H ><>S+ 0 0 6 -4,-2.3 5,-1.5 2,-0.2 3,-1.0 0.987 108.7 47.7 -70.6 -54.7 19.1 12.4 48.7 134 31 B M H ><5S+ 0 0 0 -4,-2.3 3,-1.9 1,-0.3 -1,-0.2 0.893 106.4 61.0 -53.9 -35.2 22.4 13.7 50.2 135 32 B R H 3<5S+ 0 0 65 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.2 0.931 105.8 47.3 -52.2 -45.0 20.5 16.9 50.8 136 33 B E T <<5S- 0 0 153 -4,-1.5 -1,-0.3 -3,-1.0 -2,-0.2 0.078 118.0-112.0 -84.9 24.7 18.1 14.8 53.0 137 34 B K T < 5S+ 0 0 145 -3,-1.9 2,-1.7 1,-0.2 -3,-0.2 0.499 79.3 132.7 59.1 3.1 21.1 13.1 54.9 138 35 B N >< + 0 0 57 -5,-1.5 4,-1.7 1,-0.2 -1,-0.2 -0.591 23.6 165.5 -87.2 81.2 20.0 9.9 53.2 139 36 B Y H > + 0 0 59 -2,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.770 68.9 61.2 -71.1 -29.0 23.4 8.7 52.0 140 37 B I H > S+ 0 0 128 -3,-0.2 4,-2.6 2,-0.2 5,-0.2 0.964 108.4 43.6 -61.1 -49.3 22.4 5.2 51.2 141 38 B L H > S+ 0 0 63 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.917 113.6 51.8 -60.6 -43.5 19.8 6.5 48.6 142 39 B A H X S+ 0 0 0 -4,-1.7 4,-1.9 1,-0.2 -1,-0.2 0.871 111.1 47.9 -59.8 -43.3 22.4 9.0 47.2 143 40 B E H X S+ 0 0 111 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.953 113.1 45.2 -67.7 -49.9 25.0 6.3 46.8 144 41 B Q H >X S+ 0 0 103 -4,-2.6 4,-2.4 1,-0.2 3,-0.8 0.952 112.8 50.9 -63.1 -45.5 22.7 3.7 45.1 145 42 B K H 3X S+ 0 0 31 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.890 104.4 60.6 -50.5 -40.5 21.2 6.4 42.8 146 43 B L H 3X S+ 0 0 5 -4,-1.9 4,-0.7 -5,-0.2 -1,-0.2 0.846 109.0 42.3 -57.5 -33.5 24.9 7.3 42.0 147 44 B Q H X S+ 0 0 35 -4,-2.0 3,-1.7 1,-0.2 4,-1.2 0.965 111.2 59.3 -65.0 -49.2 22.5 4.5 32.4 153 50 B L H 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0 0 36 -4,-3.0 4,-2.6 1,-0.2 -2,-0.2 0.950 110.8 49.3 -53.0 -54.8 7.4 -2.4 2.9 809 88 H T H X S+ 0 0 80 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.853 108.9 52.3 -52.2 -44.0 4.0 -2.4 1.3 810 89 H L H X S+ 0 0 34 -4,-2.1 4,-3.0 2,-0.2 -1,-0.2 0.920 109.1 50.0 -63.6 -42.4 4.9 0.6 -0.9 811 90 H R H X S+ 0 0 46 -4,-2.5 4,-3.0 2,-0.2 -2,-0.2 0.968 108.6 52.1 -59.8 -52.3 8.1 -1.1 -2.0 812 91 H E H X S+ 0 0 111 -4,-2.6 4,-2.0 1,-0.3 -2,-0.2 0.900 112.7 46.4 -50.8 -41.0 6.1 -4.3 -2.9 813 92 H V H X S+ 0 0 64 -4,-2.6 4,-2.9 2,-0.2 -1,-0.3 0.935 109.3 53.6 -68.1 -40.7 3.8 -2.0 -4.9 814 93 H A H X S+ 0 0 0 -4,-3.0 4,-3.3 2,-0.2 -2,-0.2 0.973 108.9 50.2 -57.1 -50.6 6.8 -0.3 -6.5 815 94 H I H X S+ 0 0 50 -4,-3.0 4,-1.8 1,-0.2 5,-0.2 0.941 113.8 43.2 -47.6 -64.1 8.2 -3.7 -7.6 816 95 H E H X S+ 0 0 126 -4,-2.0 4,-1.5 1,-0.2 -1,-0.2 0.858 114.4 51.6 -48.5 -43.1 4.9 -4.8 -9.2 817 96 H M H X S+ 0 0 66 -4,-2.9 4,-1.5 1,-0.2 -1,-0.2 0.904 105.3 55.3 -69.8 -41.7 4.5 -1.4 -10.7 818 97 H L H X S+ 0 0 6 -4,-3.3 4,-1.4 1,-0.2 -1,-0.2 0.844 107.1 49.7 -51.7 -46.1 8.0 -1.5 -12.3 819 98 H E H < S+ 0 0 111 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.831 111.4 50.0 -67.4 -31.7 7.3 -4.8 -14.0 820 99 H L H < S+ 0 0 121 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.761 102.8 61.5 -80.2 -20.2 4.1 -3.3 -15.4 821 100 H Y H < S+ 0 0 77 -4,-1.5 2,-1.9 1,-0.1 -2,-0.2 0.911 82.0 82.0 -68.0 -44.3 5.9 -0.2 -16.6 822 101 H K < 0 0 69 -4,-1.4 -1,-0.1 1,-0.1 -70,-0.0 -0.486 360.0 360.0 -61.3 84.0 8.1 -2.2 -19.0 823 102 H K 0 0 235 -2,-1.9 -1,-0.1 0, 0.0 -4,-0.0 0.474 360.0 360.0 -1.8 360.0 5.3 -2.3 -21.6