==== 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 TRANSFERASE 24-MAR-04 1SST . COMPND 2 MOLECULE: SERINE ACETYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE; . AUTHOR L.R.OLSEN,B.HUANG,M.W.VETTING,S.L.RODERICK . 704 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24928.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 563 80.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 110 15.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 3 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 . 1 0.1 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 . 54 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 270 38.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 0 1 2 3 0 0 0 0 0 3 3 5 1 3 3 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 24 8 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 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 6 2 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 0 149 0, 0.0 4,-3.2 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 145.7 37.0 50.4 36.2 2 2 A T H > + 0 0 28 1,-0.2 4,-1.9 2,-0.2 35,-0.2 0.841 360.0 50.0 -60.3 -34.0 39.7 48.1 34.9 3 3 A L H > S+ 0 0 60 2,-0.2 4,-2.2 3,-0.2 -1,-0.2 0.841 111.7 49.0 -75.1 -30.7 41.8 49.3 37.9 4 4 A D H > S+ 0 0 96 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.976 114.0 42.4 -69.3 -56.7 38.9 48.5 40.2 5 5 A V H X S+ 0 0 9 -4,-3.2 4,-2.4 1,-0.2 -2,-0.2 0.879 114.4 54.3 -56.9 -38.0 38.2 45.1 38.9 6 6 A W H X S+ 0 0 17 -4,-1.9 4,-2.7 -5,-0.3 -1,-0.2 0.929 106.4 50.2 -63.8 -45.4 42.0 44.4 38.8 7 7 A Q H X S+ 0 0 124 -4,-2.2 4,-2.3 1,-0.2 5,-0.2 0.915 110.4 50.4 -60.0 -42.4 42.4 45.4 42.5 8 8 A H H X S+ 0 0 70 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.938 110.9 49.6 -58.7 -46.4 39.6 43.1 43.5 9 9 A I H X S+ 0 0 0 -4,-2.4 4,-3.3 1,-0.2 -2,-0.2 0.911 110.9 48.4 -60.4 -45.1 41.3 40.3 41.5 10 10 A R H X S+ 0 0 60 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.884 110.5 50.9 -64.8 -39.0 44.6 40.8 43.1 11 11 A Q H X S+ 0 0 125 -4,-2.3 4,-1.5 -5,-0.2 -2,-0.2 0.940 115.2 43.8 -64.6 -43.3 43.2 40.9 46.6 12 12 A E H X S+ 0 0 24 -4,-2.4 4,-3.1 -5,-0.2 3,-0.3 0.953 111.8 51.4 -66.4 -50.0 41.4 37.7 45.9 13 13 A A H X S+ 0 0 0 -4,-3.3 4,-2.6 1,-0.2 5,-0.3 0.894 106.2 56.9 -56.3 -39.4 44.3 35.9 44.2 14 14 A K H X S+ 0 0 110 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.921 114.2 37.3 -59.4 -41.7 46.5 36.8 47.2 15 15 A E H X S+ 0 0 102 -4,-1.5 4,-2.7 -3,-0.3 -2,-0.2 0.877 114.4 54.7 -77.8 -38.3 44.2 35.0 49.6 16 16 A L H X S+ 0 0 28 -4,-3.1 4,-1.2 1,-0.2 -2,-0.2 0.922 109.6 47.5 -59.8 -43.5 43.4 32.2 47.3 17 17 A A H < S+ 0 0 11 -4,-2.6 3,-0.3 -5,-0.2 7,-0.3 0.886 110.9 54.6 -65.8 -36.2 47.1 31.4 46.8 18 18 A E H < S+ 0 0 130 -4,-1.3 -2,-0.2 -5,-0.3 -1,-0.2 0.944 111.8 41.7 -61.6 -48.6 47.3 31.6 50.6 19 19 A N H < S+ 0 0 119 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.545 114.4 49.5 -78.9 -11.6 44.6 29.0 51.3 20 20 A E >X - 0 0 4 -4,-1.2 3,-1.9 -3,-0.3 4,-1.1 -0.770 57.3-176.3-135.4 92.8 45.5 26.5 48.6 21 21 A P T 34 S+ 0 0 99 0, 0.0 4,-0.4 0, 0.0 3,-0.3 0.814 84.0 57.6 -51.8 -39.8 49.2 25.4 48.4 22 22 A M T 34 S+ 0 0 55 1,-0.2 4,-0.1 2,-0.1 275,-0.1 0.433 115.4 37.1 -75.6 0.2 48.7 23.2 45.3 23 23 A L T <> S+ 0 0 0 -3,-1.9 4,-1.9 -6,-0.2 3,-0.4 0.499 84.5 96.4-129.4 -8.8 47.4 26.1 43.4 24 24 A A H X S+ 0 0 24 -4,-1.1 4,-2.2 -3,-0.3 5,-0.2 0.811 84.2 56.5 -50.0 -39.5 49.5 29.0 44.6 25 25 A S H > S+ 0 0 70 -4,-0.4 4,-2.4 1,-0.2 -1,-0.2 0.931 107.0 50.0 -59.9 -46.7 51.9 28.6 41.6 26 26 A F H > S+ 0 0 1 -3,-0.4 4,-2.1 1,-0.2 5,-0.3 0.866 110.4 48.4 -59.3 -44.7 48.9 29.0 39.3 27 27 A F H X>S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 5,-1.7 0.854 112.0 49.6 -67.8 -36.0 47.6 32.2 41.0 28 28 A H H <>S+ 0 0 95 -4,-2.2 5,-2.5 3,-0.2 6,-0.3 0.911 113.9 45.7 -68.8 -40.2 51.1 33.7 41.0 29 29 A S H <5S+ 0 0 37 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.879 121.3 34.2 -72.1 -40.0 51.6 33.0 37.2 30 30 A T H <5S+ 0 0 0 -4,-2.1 14,-0.2 -5,-0.2 -3,-0.2 0.900 138.7 1.2 -82.1 -43.3 48.2 34.1 35.9 31 31 A I T ><5S+ 0 0 0 -4,-1.8 3,-1.9 -5,-0.3 -3,-0.2 0.843 118.5 51.0-111.8 -67.6 47.6 37.0 38.3 32 32 A L T 3 > S- 0 0 83 -5,-0.2 4,-1.8 1,-0.1 3,-0.6 -0.976 80.7 -93.6-170.9 165.1 47.3 44.8 35.2 37 37 A L H 3> S+ 0 0 0 -2,-0.3 4,-3.6 1,-0.2 5,-0.3 0.836 118.2 59.4 -55.5 -39.6 44.3 42.9 33.7 38 38 A G H 3> S+ 0 0 6 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.887 106.3 47.8 -59.8 -40.0 45.8 43.0 30.2 39 39 A G H <> S+ 0 0 11 -3,-0.6 4,-1.7 2,-0.2 -1,-0.2 0.928 115.8 43.4 -67.8 -41.8 48.9 41.2 31.3 40 40 A A H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.950 115.1 49.0 -68.0 -48.5 46.9 38.5 33.1 41 41 A L H X S+ 0 0 0 -4,-3.6 4,-2.9 1,-0.2 5,-0.2 0.918 111.6 47.4 -60.0 -46.2 44.4 38.1 30.3 42 42 A S H X S+ 0 0 1 -4,-2.2 4,-2.7 -5,-0.3 5,-0.2 0.903 113.4 49.1 -65.4 -36.7 46.9 37.8 27.5 43 43 A Y H X S+ 0 0 33 -4,-1.7 4,-2.0 -5,-0.2 -2,-0.2 0.951 113.8 46.0 -63.9 -49.2 49.0 35.3 29.5 44 44 A L H X S+ 0 0 0 -4,-2.8 4,-1.5 -14,-0.2 -2,-0.2 0.926 116.8 44.2 -58.6 -48.4 45.9 33.2 30.3 45 45 A L H X S+ 0 0 0 -4,-2.9 4,-2.1 2,-0.2 5,-0.2 0.891 110.7 52.2 -67.7 -42.1 44.6 33.3 26.7 46 46 A A H X S+ 0 0 1 -4,-2.7 4,-0.7 -5,-0.2 -1,-0.2 0.916 111.5 49.1 -59.7 -43.4 48.0 32.6 25.0 47 47 A N H < S+ 0 0 21 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.822 112.9 46.1 -65.1 -36.1 48.4 29.6 27.2 48 48 A K H < S+ 0 0 44 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.816 116.8 42.2 -80.7 -28.8 44.9 28.2 26.5 49 49 A L H < S+ 0 0 4 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.495 92.3 117.2 -93.4 -4.9 45.0 28.7 22.8 50 50 A A < + 0 0 25 -4,-0.7 -3,-0.1 -5,-0.2 3,-0.0 -0.224 35.7 165.1 -64.0 150.7 48.6 27.4 22.6 51 51 A N - 0 0 34 3,-1.0 3,-0.1 1,-0.1 469,-0.1 -0.923 53.5 -83.2-153.6 175.4 49.5 24.3 20.6 52 52 A P S S+ 0 0 79 0, 0.0 468,-0.1 0, 0.0 -1,-0.1 0.885 126.6 45.3 -54.4 -40.4 52.5 22.5 19.2 53 53 A I S S+ 0 0 21 1,-0.3 448,-0.1 463,-0.1 -3,-0.1 0.864 127.3 23.7 -76.2 -35.3 52.6 24.7 16.1 54 54 A M S S- 0 0 2 -5,-0.1 -3,-1.0 -3,-0.1 -1,-0.3 -0.766 85.0-159.9-132.6 87.8 52.0 28.1 17.7 55 55 A P >> - 0 0 58 0, 0.0 4,-2.3 0, 0.0 3,-0.7 -0.013 35.3 -94.7 -61.7 168.2 53.1 28.0 21.4 56 56 A A H 3> S+ 0 0 23 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.880 122.8 59.5 -54.3 -42.5 52.0 30.4 24.1 57 57 A I H 3> S+ 0 0 132 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.896 110.6 42.6 -57.2 -37.8 55.0 32.7 23.6 58 58 A S H <> S+ 0 0 40 -3,-0.7 4,-1.0 2,-0.2 3,-0.4 0.917 113.1 49.9 -75.4 -45.1 54.0 33.2 20.0 59 59 A L H X S+ 0 0 1 -4,-2.3 4,-2.2 1,-0.2 3,-0.3 0.856 105.2 59.1 -62.9 -32.4 50.3 33.7 20.6 60 60 A R H X S+ 0 0 62 -4,-2.6 4,-3.1 -5,-0.2 5,-0.3 0.878 97.8 59.1 -65.6 -34.9 50.9 36.2 23.3 61 61 A E H X S+ 0 0 110 -4,-0.9 4,-1.7 -3,-0.4 -1,-0.2 0.884 108.0 47.2 -57.8 -40.8 52.8 38.5 20.9 62 62 A I H X S+ 0 0 2 -4,-1.0 4,-2.2 -3,-0.3 -2,-0.2 0.923 113.1 46.6 -67.2 -47.8 49.7 38.6 18.8 63 63 A I H X S+ 0 0 4 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.936 112.7 49.6 -63.8 -43.1 47.4 39.3 21.7 64 64 A E H X S+ 0 0 84 -4,-3.1 4,-2.2 2,-0.2 5,-0.2 0.873 106.6 56.1 -64.3 -33.4 49.7 42.0 23.1 65 65 A E H X S+ 0 0 72 -4,-1.7 4,-2.3 -5,-0.3 -1,-0.2 0.973 111.3 45.2 -60.2 -50.5 49.9 43.6 19.6 66 66 A A H X S+ 0 0 3 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.894 113.3 48.0 -58.6 -44.8 46.1 43.9 19.7 67 67 A Y H < S+ 0 0 14 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.789 112.0 50.3 -68.2 -30.8 45.9 45.2 23.3 68 68 A Q H < S+ 0 0 155 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.887 114.9 43.9 -72.6 -41.6 48.5 47.8 22.6 69 69 A S H < S+ 0 0 71 -4,-2.3 -2,-0.2 1,-0.3 -3,-0.2 0.845 131.7 19.6 -72.3 -35.7 46.6 48.9 19.5 70 70 A N >< + 0 0 46 -4,-2.4 3,-2.2 -5,-0.2 4,-0.4 -0.664 63.8 176.7-139.6 78.9 43.2 48.9 21.1 71 71 A P T >> S+ 0 0 78 0, 0.0 4,-1.0 0, 0.0 3,-1.0 0.749 74.9 76.8 -54.9 -24.7 43.4 49.1 24.9 72 72 A S H 3> S+ 0 0 56 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.757 77.1 73.9 -63.0 -20.1 39.7 49.2 25.0 73 73 A I H <> S+ 0 0 8 -3,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.947 97.1 48.8 -55.4 -46.1 39.5 45.5 24.3 74 74 A I H <> S+ 0 0 25 -3,-1.0 4,-2.1 -4,-0.4 -1,-0.2 0.872 105.8 57.6 -62.0 -37.6 40.7 44.9 27.9 75 75 A D H X S+ 0 0 80 -4,-1.0 4,-2.0 1,-0.2 -1,-0.2 0.926 103.5 52.1 -61.5 -41.8 38.0 47.3 29.2 76 76 A C H X S+ 0 0 34 -4,-2.3 4,-2.3 1,-0.2 73,-0.4 0.920 106.8 55.3 -60.6 -35.0 35.3 45.2 27.5 77 77 A A H X S+ 0 0 0 -4,-1.6 4,-1.3 1,-0.2 -2,-0.2 0.928 105.8 49.9 -62.0 -44.8 36.9 42.2 29.4 78 78 A A H X S+ 0 0 7 -4,-2.1 4,-1.3 1,-0.2 -1,-0.2 0.885 110.4 51.6 -62.2 -35.7 36.5 44.0 32.8 79 79 A C H X S+ 0 0 50 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.892 106.6 52.6 -68.7 -38.7 32.9 44.8 31.9 80 80 A D H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.760 102.5 61.3 -67.7 -24.5 32.2 41.1 31.1 81 81 A I H X S+ 0 0 0 -4,-1.3 4,-1.8 -5,-0.2 -1,-0.2 0.933 104.2 46.7 -68.9 -41.6 33.6 40.1 34.4 82 82 A Q H X>S+ 0 0 38 -4,-1.3 4,-3.8 2,-0.2 5,-0.5 0.961 108.8 56.1 -64.0 -49.9 31.0 42.0 36.4 83 83 A A H X5S+ 0 0 9 -4,-1.9 4,-2.9 1,-0.3 -2,-0.2 0.941 109.9 42.8 -47.5 -59.3 28.2 40.7 34.2 84 84 A V H <5S+ 0 0 9 -4,-2.0 7,-0.3 66,-0.3 -1,-0.3 0.848 119.2 50.1 -57.6 -30.4 29.1 37.0 34.9 85 85 A R H ><5S+ 0 0 78 -4,-1.8 3,-1.0 -5,-0.2 6,-0.3 0.981 121.0 27.8 -72.8 -57.6 29.5 38.1 38.5 86 86 A H H 3<5S+ 0 0 82 -4,-3.8 -3,-0.2 1,-0.2 -2,-0.2 0.944 119.0 57.1 -71.9 -45.0 26.3 40.0 39.2 87 87 A R T 3< - 0 0 45 1,-0.1 3,-0.7 -81,-0.0 -84,-0.1 -0.720 66.8-141.7 -95.0 142.3 34.6 36.0 42.9 94 94 A W T 3> S+ 0 0 44 -2,-0.3 4,-0.7 1,-0.2 -1,-0.1 0.847 104.7 51.0 -63.7 -34.5 35.8 38.7 40.5 95 95 A S H 3> S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.591 89.0 81.3 -80.5 -14.4 38.7 36.4 39.5 96 96 A T H <>>S+ 0 0 6 -3,-0.7 4,-2.7 2,-0.2 5,-0.8 0.937 94.4 43.8 -62.1 -44.9 36.5 33.3 38.8 97 97 A P H >5S+ 0 0 0 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.976 116.1 48.5 -64.6 -46.7 35.4 34.4 35.3 98 98 A L H <5S+ 0 0 0 -4,-0.7 -2,-0.2 1,-0.2 -3,-0.1 0.910 121.9 34.9 -57.2 -43.0 39.0 35.5 34.4 99 99 A L H <5S+ 0 0 1 -4,-2.9 -1,-0.2 1,-0.1 -3,-0.2 0.926 130.8 11.7 -82.2 -42.8 40.5 32.3 35.7 100 100 A Y H <5S+ 0 0 9 -4,-2.7 2,-0.9 -5,-0.3 -2,-0.1 0.595 87.9 97.6-119.1 -12.3 38.1 29.4 34.9 101 101 A L >X< - 0 0 37 -4,-1.1 4,-2.2 -5,-0.8 3,-0.6 -0.719 44.7-165.1 -93.0 110.1 35.2 30.1 32.6 102 102 A K H 3> S+ 0 0 8 -2,-0.9 4,-2.7 1,-0.3 -1,-0.2 0.774 88.9 59.5 -60.9 -26.7 35.8 29.0 29.1 103 103 A G H 3> S+ 0 0 2 49,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.911 107.2 47.0 -67.5 -40.3 32.8 31.0 27.8 104 104 A F H <> S+ 0 0 4 -3,-0.6 4,-2.6 2,-0.2 5,-0.3 0.933 112.4 49.6 -64.3 -44.8 34.4 34.2 29.1 105 105 A H H X S+ 0 0 2 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.927 109.3 52.1 -61.0 -43.0 37.8 33.2 27.6 106 106 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.898 110.2 49.1 -61.0 -40.7 36.1 32.5 24.2 107 107 A I H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.972 113.0 44.3 -65.4 -53.7 34.5 36.0 24.3 108 108 A Q H X S+ 0 0 0 -4,-2.6 4,-1.2 1,-0.2 -2,-0.2 0.891 113.9 52.2 -58.7 -37.3 37.6 37.9 25.1 109 109 A S H >X S+ 0 0 3 -4,-2.7 4,-1.7 -5,-0.3 3,-0.5 0.924 107.6 52.6 -63.6 -42.1 39.5 35.7 22.5 110 110 A Y H 3X S+ 0 0 3 -4,-2.4 4,-3.2 1,-0.2 5,-0.2 0.922 99.7 61.6 -56.8 -48.0 36.9 36.6 20.0 111 111 A R H 3X S+ 0 0 22 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.854 103.6 51.3 -50.4 -35.8 37.3 40.4 20.6 112 112 A I H <>S+ 0 0 3 -4,-2.4 5,-2.6 1,-0.2 3,-1.9 0.953 108.5 55.5 -58.7 -47.8 42.1 41.8 13.5 117 117 A W H ><5S+ 0 0 37 -4,-3.3 3,-1.4 1,-0.3 -1,-0.2 0.915 108.2 48.8 -49.9 -45.2 39.2 41.2 11.2 118 118 A N H 3<5S+ 0 0 111 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.599 106.5 54.9 -73.3 -10.2 38.6 45.0 11.1 119 119 A Q T <<5S- 0 0 94 -3,-1.9 -1,-0.3 -4,-0.8 -2,-0.2 0.261 119.9-113.9 -98.6 5.6 42.3 45.6 10.4 120 120 A N T < 5S+ 0 0 119 -3,-1.4 2,-1.2 -4,-0.3 -3,-0.2 0.758 78.3 133.3 66.5 23.9 41.8 43.3 7.5 121 121 A R >< + 0 0 56 -5,-2.6 4,-1.6 1,-0.2 -1,-0.2 -0.669 23.5 157.6-101.1 75.6 44.2 40.7 9.0 122 122 A K H > + 0 0 85 -2,-1.2 4,-2.8 2,-0.2 5,-0.2 0.782 60.4 58.6 -75.7 -27.5 41.7 38.0 8.2 123 123 A S H > S+ 0 0 20 -3,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.932 109.3 46.5 -69.5 -36.9 44.0 35.0 8.2 124 124 A L H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.911 112.5 50.7 -68.9 -38.2 45.0 35.7 11.8 125 125 A A H X S+ 0 0 0 -4,-1.6 4,-3.0 1,-0.2 -2,-0.2 0.942 113.0 45.7 -63.6 -44.8 41.3 36.2 12.7 126 126 A L H X S+ 0 0 32 -4,-2.8 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