==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 08-AUG-02 1ME5 . COMPND 2 MOLECULE: ALKYLHYDROPEROXIDASE D; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR C.M.NUNN,S.DJORDJEVIC,P.R.ORTIZ DE MONTELLANO . 515 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18103.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 391 75.9 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 . 18 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 296 57.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.7 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 2 0 1 0 0 1 3 3 1 2 2 3 0 0 0 0 0 1 0 1 0 1 3 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 3 A I >> 0 0 44 0, 0.0 4,-3.0 0, 0.0 3,-0.9 0.000 360.0 360.0 360.0 -91.0 14.0 33.3 28.7 2 4 A E H 3> + 0 0 129 1,-0.3 4,-1.6 2,-0.2 5,-0.2 0.890 360.0 49.9 -47.5 -48.1 15.7 30.2 30.1 3 5 A K H 34 S+ 0 0 102 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.784 114.5 45.3 -64.3 -28.7 13.0 29.9 32.8 4 6 A L H <> S+ 0 0 0 -3,-0.9 4,-0.8 2,-0.2 3,-0.3 0.819 107.9 56.4 -84.0 -34.8 10.4 30.2 30.1 5 7 A K H < S+ 0 0 22 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.796 108.4 47.9 -66.3 -30.6 12.1 27.8 27.7 6 8 A A T < S+ 0 0 85 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.624 102.9 62.2 -85.7 -15.4 12.0 25.0 30.4 7 9 A A T 4 S+ 0 0 46 -4,-0.4 -1,-0.2 -3,-0.3 -2,-0.2 0.701 88.5 91.8 -80.0 -22.1 8.4 25.6 31.2 8 10 A L S < S- 0 0 10 -4,-0.8 158,-0.1 -3,-0.1 154,-0.0 -0.424 81.4-113.5 -74.1 146.3 7.5 24.6 27.6 9 11 A P - 0 0 25 0, 0.0 7,-0.2 0, 0.0 -1,-0.1 0.010 24.6-106.2 -70.6-178.3 6.6 21.0 26.8 10 12 A E S > S+ 0 0 139 1,-0.2 3,-1.5 2,-0.1 6,-0.1 0.907 116.6 54.2 -78.3 -46.4 8.6 18.6 24.7 11 13 A Y T > S+ 0 0 22 1,-0.3 3,-0.7 2,-0.1 -1,-0.2 0.835 97.2 66.5 -59.0 -30.8 6.3 18.6 21.6 12 14 A A T >> + 0 0 2 1,-0.2 4,-1.8 2,-0.1 3,-0.8 0.193 69.2 127.9 -76.3 22.0 6.7 22.4 21.6 13 15 A K H <> + 0 0 71 -3,-1.5 4,-1.7 1,-0.3 -1,-0.2 0.787 63.4 54.1 -46.6 -41.0 10.2 21.5 20.7 14 16 A D H <> S+ 0 0 2 -3,-0.7 4,-1.5 1,-0.2 261,-0.3 0.899 105.7 51.5 -67.7 -39.3 10.3 23.8 17.7 15 17 A I H <> S+ 0 0 1 -3,-0.8 4,-3.3 2,-0.2 5,-0.4 0.916 105.0 58.5 -62.4 -43.0 9.1 26.9 19.6 16 18 A K H X S+ 0 0 55 -4,-1.8 4,-2.7 1,-0.3 5,-0.3 0.960 107.4 44.0 -48.5 -61.3 11.9 26.3 22.1 17 19 A L H X S+ 0 0 56 -4,-1.7 4,-1.9 1,-0.2 -1,-0.3 0.816 115.1 54.3 -56.0 -29.5 14.6 26.5 19.4 18 20 A N H X S+ 0 0 3 -4,-1.5 4,-3.8 2,-0.2 5,-0.3 0.943 110.1 40.2 -72.3 -50.6 12.7 29.5 18.1 19 21 A L H X S+ 0 0 5 -4,-3.3 4,-2.2 1,-0.2 -2,-0.2 0.894 119.0 50.1 -65.4 -37.2 12.5 31.6 21.2 20 22 A S H X S+ 0 0 49 -4,-2.7 4,-1.5 -5,-0.4 -2,-0.2 0.873 115.4 43.0 -64.9 -40.9 16.1 30.6 21.9 21 23 A S H < S+ 0 0 60 -4,-1.9 -2,-0.2 -5,-0.3 -3,-0.2 0.927 114.7 47.9 -72.2 -47.8 17.1 31.5 18.4 22 24 A I H >< S+ 0 0 3 -4,-3.8 3,-0.7 1,-0.2 -2,-0.2 0.859 107.1 61.0 -62.7 -34.4 15.1 34.8 18.3 23 25 A T H 3< S+ 0 0 23 -4,-2.2 2,-3.0 -5,-0.3 -2,-0.2 0.988 99.5 51.1 -57.5 -65.0 16.6 35.7 21.7 24 26 A R T 3< S+ 0 0 205 -4,-1.5 -1,-0.3 -5,-0.1 2,-0.2 -0.226 86.4 153.8 -73.8 57.9 20.2 35.7 20.7 25 27 A S < + 0 0 27 -2,-3.0 -3,-0.1 -3,-0.7 8,-0.0 -0.536 33.5 178.0 -88.0 151.4 19.5 38.0 17.7 26 28 A S S S+ 0 0 113 -2,-0.2 -1,-0.1 7,-0.0 7,-0.1 0.589 75.0 75.1-117.3 -33.9 22.0 40.4 16.1 27 29 A V S S+ 0 0 65 120,-0.1 2,-0.2 6,-0.0 121,-0.1 0.913 100.3 41.7 -46.8 -55.0 19.6 41.6 13.3 28 30 A L S S- 0 0 6 1,-0.2 121,-0.0 119,-0.1 120,-0.0 -0.535 90.6-108.3 -95.4 165.2 17.6 43.8 15.8 29 31 A D - 0 0 96 -2,-0.2 -1,-0.2 1,-0.1 -4,-0.1 0.510 31.2-103.1 -63.8-150.0 18.9 46.0 18.6 30 32 A Q S > S+ 0 0 105 3,-0.1 4,-0.9 30,-0.1 30,-0.1 0.628 126.6 38.0-109.6 -40.9 18.6 45.5 22.3 31 33 A E H > S+ 0 0 51 2,-0.2 4,-2.2 3,-0.1 5,-0.3 0.934 120.6 47.8 -75.1 -47.5 15.8 48.1 22.5 32 34 A Q H >> S+ 0 0 30 2,-0.2 4,-2.4 1,-0.2 3,-0.9 0.986 113.4 42.7 -55.2 -70.8 14.3 46.9 19.2 33 35 A L H 3> S+ 0 0 0 1,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.798 119.9 48.2 -48.4 -32.7 14.3 43.1 19.7 34 36 A W H 3X S+ 0 0 32 -4,-0.9 4,-2.2 2,-0.2 -1,-0.3 0.758 108.1 47.4 -85.6 -27.9 13.1 43.7 23.2 35 37 A G H S+ 0 0 0 -4,-2.3 4,-0.5 -5,-0.3 5,-0.5 0.935 110.6 48.9 -58.8 -45.3 4.1 39.1 24.7 42 44 A A H ><5S+ 0 0 0 -4,-2.0 3,-1.1 1,-0.2 -1,-0.2 0.915 110.8 52.7 -59.0 -42.5 1.5 41.6 25.8 43 45 A A H 3<5S+ 0 0 6 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.752 99.1 59.5 -65.6 -28.9 -0.3 40.9 22.5 44 46 A T H 3<5S- 0 0 14 -4,-1.7 -1,-0.3 -3,-0.4 -2,-0.2 0.615 99.8-142.3 -74.8 -10.7 -0.4 37.1 23.0 45 47 A R T <<5 + 0 0 82 -3,-1.1 -3,-0.1 -4,-0.5 -2,-0.1 0.407 51.9 141.0 65.3 0.4 -2.3 38.1 26.2 46 48 A N >< - 0 0 13 -5,-0.5 4,-2.1 1,-0.2 -1,-0.2 -0.643 44.2-152.5 -77.8 115.8 -0.6 35.3 28.1 47 49 A P H > S+ 0 0 88 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.927 92.3 50.0 -49.8 -59.2 0.1 36.6 31.7 48 50 A Q H > S+ 0 0 91 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.880 112.0 47.8 -50.2 -46.1 3.1 34.3 32.3 49 51 A V H > S+ 0 0 1 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.874 109.0 52.0 -67.9 -38.1 4.8 35.2 29.0 50 52 A L H X S+ 0 0 22 -4,-2.1 4,-3.2 -9,-0.3 5,-0.2 0.961 113.6 48.7 -59.9 -46.7 4.3 39.0 29.5 51 53 A A H X S+ 0 0 56 -4,-2.6 4,-3.0 2,-0.2 -2,-0.2 0.901 111.8 43.6 -59.6 -50.6 5.9 38.4 32.9 52 54 A D H X S+ 0 0 33 -4,-2.6 4,-1.9 2,-0.2 5,-0.2 0.946 120.9 42.0 -63.9 -45.7 9.0 36.4 31.9 53 55 A I H X S+ 0 0 14 -4,-2.2 4,-3.1 -5,-0.2 -2,-0.2 0.881 115.8 49.6 -67.9 -38.8 9.6 38.7 28.9 54 56 A G H X S+ 0 0 8 -4,-3.2 4,-2.6 -5,-0.3 -2,-0.2 0.960 108.3 53.2 -63.6 -49.7 8.9 41.8 31.0 55 57 A A H < S+ 0 0 62 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.903 118.5 35.7 -51.1 -46.4 11.2 40.7 33.8 56 58 A E H < S+ 0 0 51 -4,-1.9 4,-0.3 -5,-0.2 -1,-0.3 0.863 113.7 63.5 -75.2 -35.0 14.0 40.2 31.3 57 59 A A H >X S+ 0 0 0 -4,-3.1 2,-3.3 1,-0.2 3,-3.0 0.956 87.7 65.1 -52.2 -66.0 12.7 43.3 29.4 58 60 A T T 3< S+ 0 0 63 -4,-2.6 -1,-0.2 1,-0.3 4,-0.1 -0.346 99.8 57.5 -61.5 74.3 13.3 45.9 32.1 59 61 A D T 34 S+ 0 0 117 -2,-3.3 -1,-0.3 2,-0.1 -2,-0.2 0.134 113.9 30.6-173.5 -30.7 17.0 45.3 31.8 60 62 A H T <4 S+ 0 0 46 -3,-3.0 2,-0.4 -4,-0.3 -2,-0.2 0.390 117.2 67.6-116.9 -8.0 17.6 46.0 28.1 61 63 A L S < S- 0 0 15 -4,-1.5 2,-0.2 -27,-0.1 -2,-0.1 -0.935 77.5-127.8-121.4 141.1 14.8 48.6 27.9 62 64 A S >> - 0 0 67 -2,-0.4 4,-3.0 1,-0.1 3,-0.6 -0.494 31.8-110.6 -81.2 153.9 14.4 52.0 29.4 63 65 A A H 3> S+ 0 0 68 1,-0.3 4,-2.0 2,-0.2 5,-0.2 0.867 122.7 52.5 -50.9 -42.7 11.3 52.8 31.4 64 66 A A H 3> S+ 0 0 53 2,-0.2 4,-1.2 1,-0.2 -1,-0.3 0.881 114.0 45.5 -61.7 -36.7 10.2 55.2 28.7 65 67 A A H <> S+ 0 0 0 -3,-0.6 4,-2.5 2,-0.2 3,-0.3 0.952 109.1 50.5 -71.9 -53.8 10.7 52.3 26.2 66 68 A R H X S+ 0 0 90 -4,-3.0 4,-1.7 1,-0.3 -2,-0.2 0.892 112.8 50.6 -51.9 -40.2 9.0 49.5 28.1 67 69 A H H X S+ 0 0 88 -4,-2.0 4,-1.6 -5,-0.3 -1,-0.3 0.860 108.3 52.7 -65.5 -37.1 6.1 51.9 28.5 68 70 A A H X S+ 0 0 3 -4,-1.2 4,-2.2 -3,-0.3 -2,-0.2 0.908 107.4 49.0 -66.3 -46.1 6.1 52.6 24.7 69 71 A A H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.887 114.2 47.5 -62.4 -37.2 6.0 48.9 23.7 70 72 A L H X S+ 0 0 0 -4,-1.7 4,-1.7 -5,-0.3 -1,-0.2 0.804 110.6 51.2 -73.4 -30.1 3.1 48.4 26.1 71 73 A G H X S+ 0 0 0 -4,-1.6 4,-3.0 2,-0.2 5,-0.2 0.852 107.5 54.2 -73.3 -34.1 1.4 51.4 24.8 72 74 A A H X S+ 0 0 0 -4,-2.2 4,-3.1 2,-0.2 5,-0.3 0.901 109.1 46.6 -64.2 -45.3 1.8 50.1 21.2 73 75 A A H X S+ 0 0 0 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.920 114.8 49.2 -63.6 -42.4 0.1 46.8 22.0 74 76 A A H X S+ 0 0 0 -4,-1.7 4,-0.8 2,-0.2 439,-0.2 0.934 116.2 40.1 -63.7 -48.8 -2.6 48.7 23.7 75 77 A I H >X S+ 0 0 2 -4,-3.0 4,-2.6 1,-0.2 3,-0.9 0.901 114.0 51.9 -72.7 -39.6 -3.2 51.2 20.9 76 78 A M H 3X S+ 0 0 0 -4,-3.1 4,-3.7 1,-0.2 5,-0.4 0.879 101.1 65.5 -62.8 -31.1 -2.8 48.6 18.1 77 79 A G H 3< S+ 0 0 4 -4,-1.9 4,-0.4 -5,-0.3 -1,-0.2 0.846 110.4 35.7 -57.5 -33.8 -5.4 46.5 20.1 78 80 A M H XX S+ 0 0 0 -3,-0.9 4,-2.1 -4,-0.8 3,-0.5 0.929 122.5 44.0 -81.3 -54.0 -8.0 49.3 19.3 79 81 A N H 3X S+ 0 0 4 -4,-2.6 4,-2.0 1,-0.2 5,-0.5 0.849 104.1 61.0 -61.5 -40.4 -6.7 50.1 15.9 80 82 A N H 3X S+ 0 0 2 -4,-3.7 4,-0.9 -5,-0.2 -1,-0.2 0.859 111.8 42.5 -58.4 -32.3 -6.2 46.6 14.5 81 83 A V H <> S+ 0 0 11 -3,-0.5 4,-2.6 -4,-0.4 -2,-0.2 0.947 115.3 45.9 -78.9 -50.9 -9.9 46.0 15.1 82 84 A F H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 5,-0.2 0.974 116.7 42.7 -55.1 -62.0 -11.3 49.3 13.8 83 85 A Y H X S+ 0 0 54 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.846 114.4 51.4 -55.4 -38.7 -9.3 49.5 10.6 84 86 A R H X S+ 0 0 28 -4,-0.9 4,-1.6 -5,-0.5 3,-0.2 0.955 111.5 47.3 -64.8 -48.6 -9.8 45.8 9.8 85 87 A G H X S+ 0 0 0 -4,-2.6 4,-1.1 1,-0.2 3,-0.3 0.905 110.8 51.4 -57.5 -45.0 -13.6 46.1 10.2 86 88 A R H <>S+ 0 0 38 -4,-2.4 5,-0.9 1,-0.2 7,-0.3 0.816 108.7 51.7 -63.0 -32.9 -13.7 49.2 8.1 87 89 A G H ><5S+ 0 0 27 -4,-1.6 3,-1.1 -5,-0.2 -1,-0.2 0.803 104.7 56.5 -73.4 -28.9 -11.7 47.4 5.4 88 90 A F H 3<5S+ 0 0 48 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.775 100.9 58.2 -69.5 -29.9 -14.2 44.5 5.5 89 91 A L T ><5S- 0 0 0 -4,-1.1 3,-1.0 -5,-0.2 -1,-0.3 0.395 116.5-118.8 -80.6 0.3 -17.0 47.1 4.8 90 92 A E T < 5 - 0 0 147 -3,-1.1 -3,-0.2 1,-0.2 -2,-0.1 0.946 59.4 -61.8 59.3 58.9 -15.1 47.9 1.6 91 93 A G T > S+ 0 0 3 -7,-0.3 3,-1.1 405,-0.0 4,-0.3 0.289 83.6 125.3-132.6 -1.3 -17.2 54.0 5.5 94 96 A D T < S+ 0 0 82 -3,-1.6 -2,-0.1 1,-0.3 -3,-0.0 0.557 85.7 31.5 -43.2 -11.3 -13.6 54.9 4.7 95 97 A D T 3 S+ 0 0 151 -4,-0.3 -1,-0.3 2,-0.1 -3,-0.0 -0.348 77.9 107.2-149.9 65.9 -14.5 58.5 5.5 96 98 A L S < S- 0 0 29 -3,-1.1 -2,-0.1 398,-0.0 -1,-0.1 0.373 91.5-104.1-113.2 -8.4 -17.1 58.7 8.2 97 99 A R - 0 0 191 -4,-0.3 -2,-0.1 -3,-0.0 -3,-0.0 0.876 21.8-143.9 81.1 101.7 -14.5 59.9 10.7 98 100 A P - 0 0 35 0, 0.0 3,-0.1 0, 0.0 -3,-0.0 0.893 16.2-163.4 -58.4 -45.2 -13.1 57.5 13.3 99 101 A G + 0 0 45 1,-0.2 2,-0.5 403,-0.0 -2,-0.0 0.896 37.5 142.3 58.4 40.8 -12.8 60.1 16.0 100 102 A L - 0 0 15 -21,-0.0 -1,-0.2 406,-0.0 263,-0.1 -0.968 48.7-127.2-117.4 119.0 -10.5 57.8 18.0 101 103 A R + 0 0 89 -2,-0.5 265,-0.1 261,-0.3 2,-0.1 -0.324 43.6 142.4 -69.1 146.4 -7.6 59.3 19.8 102 104 A M + 0 0 36 260,-0.1 260,-0.1 -2,-0.0 -1,-0.1 -0.105 11.5 138.5-142.3-115.1 -4.0 58.1 19.3 103 105 A N > + 0 0 105 1,-0.1 4,-3.3 -2,-0.1 -2,-0.0 0.091 60.5 93.4 81.0 -27.0 -1.0 60.4 19.3 104 106 A I T 4 S+ 0 0 23 1,-0.2 -1,-0.1 2,-0.2 -32,-0.1 0.917 93.7 47.2 -59.8 -32.6 0.9 57.9 21.3 105 107 A I T 4 S+ 0 0 37 1,-0.2 -1,-0.2 2,-0.1 10,-0.1 0.892 107.1 53.4 -69.6 -45.4 1.7 57.0 17.7 106 108 A A T 4 S+ 0 0 59 1,-0.3 -2,-0.2 2,-0.1 -1,-0.2 0.955 136.1 2.4 -55.4 -51.7 2.5 60.7 16.7 107 109 A N < + 0 0 109 -4,-3.3 -1,-0.3 1,-0.1 -2,-0.1 -0.897 66.6 174.9-141.4 107.5 4.9 60.9 19.6 108 110 A P - 0 0 17 0, 0.0 -3,-0.1 0, 0.0 -37,-0.1 0.535 55.1-106.8 -87.8 -11.1 5.5 57.7 21.7 109 111 A G S S+ 0 0 56 1,-0.4 -44,-0.1 -5,-0.0 3,-0.1 -0.341 99.1 57.3 112.5 -49.6 8.3 59.1 23.9 110 112 A I S S- 0 0 24 -46,-0.2 -1,-0.4 1,-0.2 5,-0.1 -0.485 110.2 -53.9-104.1 176.6 11.1 57.1 22.2 111 113 A P >> - 0 0 71 0, 0.0 3,-1.5 0, 0.0 4,-1.2 -0.278 44.4-133.5 -57.5 133.2 12.2 57.1 18.5 112 114 A K H 3> S+ 0 0 129 1,-0.3 4,-2.9 2,-0.2 5,-0.4 0.874 100.2 71.9 -51.8 -45.4 9.4 56.3 16.1 113 115 A A H 34 S+ 0 0 27 1,-0.3 -1,-0.3 2,-0.2 26,-0.0 0.391 107.6 38.4 -56.9 6.2 11.5 53.8 14.2 114 116 A N H <> S+ 0 0 13 -3,-1.5 4,-1.9 -4,-0.1 -1,-0.3 0.578 111.4 53.8-123.8 -34.8 11.1 51.6 17.2 115 117 A F H X S+ 0 0 0 -4,-1.2 4,-2.1 -3,-0.4 -2,-0.2 0.805 111.5 49.5 -70.5 -29.9 7.5 52.3 18.1 116 118 A E H X S+ 0 0 13 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.833 105.9 54.2 -76.2 -36.4 6.6 51.4 14.6 117 119 A L H > S+ 0 0 0 -5,-0.4 4,-2.1 1,-0.2 -2,-0.2 0.913 112.8 46.6 -62.5 -40.8 8.6 48.2 14.7 118 120 A W H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.900 111.2 48.1 -70.1 -41.7 6.5 47.4 17.8 119 121 A S H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.853 111.0 54.3 -66.1 -34.7 3.2 48.4 16.3 120 122 A F H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 3,-0.4 0.978 106.8 48.6 -60.6 -58.4 4.0 46.3 13.3 121 123 A A H X S+ 0 0 0 -4,-2.1 4,-1.3 1,-0.3 -1,-0.2 0.833 113.9 47.8 -52.5 -37.8 4.8 43.2 15.3 122 124 A V H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 -1,-0.3 0.817 107.3 54.5 -75.7 -31.7 1.5 43.6 17.2 123 125 A S H X>S+ 0 0 0 -4,-1.9 4,-2.5 -3,-0.4 5,-1.9 0.855 106.4 53.6 -70.8 -29.3 -0.5 44.1 14.1 124 126 A A H <5S+ 0 0 0 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.878 110.4 47.4 -69.8 -37.7 0.9 40.8 12.8 125 127 A I H <5S+ 0 0 22 -4,-1.3 -2,-0.2 -5,-0.2 -1,-0.2 0.886 117.6 39.9 -72.4 -39.4 -0.3 39.1 16.0 126 128 A N H <5S- 0 0 34 -4,-2.4 -2,-0.2 2,-0.1 -1,-0.2 0.831 110.8-126.5 -78.7 -29.2 -3.8 40.6 15.8 127 129 A G T <5 + 0 0 7 -4,-2.5 2,-0.7 -5,-0.2 -3,-0.2 0.879 49.7 154.5 90.0 41.2 -3.9 40.1 12.1 128 130 A C >< - 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