==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 05-OCT-07 2ZAF . COMPND 2 MOLECULE: NITROALKANE OXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: FUSARIUM OXYSPORUM; . AUTHOR P.F.FITZPATRICK,D.M.BOZINOVSKI,A.HEROUX,P.G.SHAW,M.P.VALLEY, . 1720 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 57603.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1262 73.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 132 7.7 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 . 4 0.2 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 . 72 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 249 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 695 40.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 1.6 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 5 7 4 3 4 4 4 0 3 1 1 0 6 0 0 2 0 0 0 0 0 0 0 0 1 3 8 RESIDUES PER ALPHA HELIX . 4 4 0 4 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 . 10 0 1 3 4 4 3 1 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 4 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 2 A V 0 0 36 0, 0.0 2,-0.3 0, 0.0 864,-0.2 0.000 360.0 360.0 360.0 154.8 60.5 -5.8 30.2 2 3 A D B -A 864 0A 51 862,-2.9 862,-3.2 1,-0.1 864,-0.1 -0.974 360.0-173.3-158.9 132.5 57.9 -5.4 27.5 3 4 A F + 0 0 11 -2,-0.3 -1,-0.1 860,-0.2 862,-0.0 0.539 47.2 124.4-106.6 -7.3 56.0 -2.6 25.7 4 5 A K - 0 0 133 1,-0.1 2,-0.3 860,-0.1 1286,-0.1 -0.175 56.7-126.1 -60.9 143.6 53.6 -4.6 23.6 5 6 A L - 0 0 26 1284,-0.2 -1,-0.1 858,-0.1 -2,-0.1 -0.727 17.5-129.0 -94.2 138.3 49.8 -3.9 23.9 6 7 A S >> - 0 0 44 -2,-0.3 4,-2.0 1,-0.1 3,-1.2 -0.520 28.7-105.6 -80.8 148.8 47.3 -6.7 24.5 7 8 A P H 3> S+ 0 0 109 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.820 122.1 52.7 -33.4 -44.3 44.1 -7.2 22.4 8 9 A S H 3> S+ 0 0 45 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.850 108.5 49.9 -72.8 -29.8 42.0 -5.7 25.3 9 10 A Q H <> S+ 0 0 14 -3,-1.2 4,-1.5 2,-0.2 -1,-0.2 0.862 112.6 45.8 -72.6 -38.1 44.2 -2.5 25.4 10 11 A L H X S+ 0 0 68 -4,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.847 112.8 50.2 -73.2 -37.2 44.0 -1.9 21.7 11 12 A E H X S+ 0 0 89 -4,-2.1 4,-2.7 -5,-0.3 -2,-0.2 0.837 107.6 55.4 -63.8 -34.3 40.3 -2.5 21.7 12 13 A A H X S+ 0 0 11 -4,-1.4 4,-1.5 2,-0.2 -2,-0.2 0.873 110.7 45.4 -67.1 -37.0 40.1 -0.0 24.6 13 14 A R H X S+ 0 0 47 -4,-1.5 4,-2.7 2,-0.2 3,-0.5 0.978 112.4 48.7 -65.2 -60.4 41.9 2.5 22.3 14 15 A R H X S+ 0 0 125 -4,-2.9 4,-2.4 1,-0.3 5,-0.2 0.900 113.5 49.5 -43.5 -50.6 39.7 1.7 19.3 15 16 A H H X S+ 0 0 49 -4,-2.7 4,-1.9 1,-0.2 -1,-0.3 0.835 110.7 48.1 -64.2 -35.7 36.6 2.1 21.5 16 17 A A H X S+ 0 0 0 -4,-1.5 4,-2.3 -3,-0.5 -1,-0.2 0.875 111.3 50.7 -76.1 -34.5 37.7 5.4 23.0 17 18 A Q H X S+ 0 0 71 -4,-2.7 4,-2.8 2,-0.2 -2,-0.2 0.930 111.4 47.8 -62.4 -48.8 38.6 6.9 19.6 18 19 A A H X S+ 0 0 39 -4,-2.4 4,-2.9 -5,-0.2 5,-0.4 0.916 112.4 48.9 -61.3 -44.2 35.2 5.9 18.2 19 20 A F H X>S+ 0 0 1 -4,-1.9 4,-1.8 -5,-0.2 5,-1.3 0.931 114.8 45.5 -59.8 -44.8 33.4 7.3 21.2 20 21 A A H <>S+ 0 0 0 -4,-2.3 5,-1.2 3,-0.2 -2,-0.2 0.876 117.8 44.4 -64.0 -39.6 35.4 10.6 20.9 21 22 A N H <5S+ 0 0 91 -4,-2.8 -2,-0.2 3,-0.2 -3,-0.2 0.904 121.9 32.8 -75.0 -44.3 34.9 10.8 17.1 22 23 A T H <5S+ 0 0 79 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.724 135.7 19.3 -87.8 -23.7 31.2 10.0 16.8 23 24 A V T ><5S+ 0 0 14 -4,-1.8 3,-1.2 -5,-0.4 -3,-0.2 0.813 119.4 48.9-114.4 -47.0 30.0 11.5 20.1 24 25 A L G > S+ 0 0 1 -3,-1.6 4,-2.4 1,-0.2 3,-1.4 0.879 83.6 61.5 -67.5 -40.2 29.4 18.7 22.2 28 29 A S H 3> S+ 0 0 45 -4,-0.5 4,-1.6 1,-0.3 -1,-0.2 0.781 95.4 60.6 -64.4 -32.2 30.8 22.0 20.9 29 30 A A H 34 S+ 0 0 73 -3,-0.3 -1,-0.3 -4,-0.2 4,-0.3 0.771 114.2 38.0 -62.2 -28.2 27.7 22.7 18.8 30 31 A E H <4 S+ 0 0 98 -3,-1.4 3,-0.4 -4,-0.5 -2,-0.2 0.893 119.5 41.1 -88.0 -47.6 25.7 22.6 22.1 31 32 A Y H >< S+ 0 0 10 -4,-2.4 3,-0.8 1,-0.2 -3,-0.2 0.649 102.3 68.4 -83.7 -15.1 28.0 24.3 24.6 32 33 A S T 3< S+ 0 0 81 -4,-1.6 -1,-0.2 -5,-0.3 -3,-0.1 0.825 94.8 56.5 -71.7 -32.0 29.3 27.1 22.4 33 34 A T T 3 S+ 0 0 110 -3,-0.4 -1,-0.2 -4,-0.3 2,-0.2 0.529 91.0 104.5 -75.9 -3.5 25.9 28.8 22.3 34 35 A Q < - 0 0 77 -3,-0.8 6,-0.0 -4,-0.1 -3,-0.0 -0.498 65.7-139.3 -94.0 154.4 25.7 29.0 26.1 35 36 A K S S+ 0 0 170 -2,-0.2 2,-0.2 1,-0.0 -1,-0.1 0.760 71.4 6.1 -81.9 -34.7 26.3 32.0 28.4 36 37 A D S > S- 0 0 59 1,-0.1 4,-2.5 202,-0.0 5,-0.2 -0.871 82.9 -82.2-144.7 175.8 28.4 30.8 31.4 37 38 A Q H > S+ 0 0 0 -2,-0.2 4,-2.5 193,-0.2 5,-0.1 0.909 122.1 46.1 -45.4 -57.3 30.3 27.9 33.0 38 39 A L H > S+ 0 0 27 2,-0.2 4,-3.4 1,-0.2 -1,-0.2 0.907 112.1 48.0 -59.6 -51.0 27.2 26.1 34.4 39 40 A S H > S+ 0 0 10 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.914 113.0 50.1 -56.0 -44.2 25.0 26.3 31.3 40 41 A R H < S+ 0 0 23 -4,-2.5 4,-0.3 2,-0.2 -1,-0.2 0.912 112.2 48.4 -59.2 -43.3 27.9 25.1 29.2 41 42 A F H >< S+ 0 0 0 -4,-2.5 3,-1.4 -5,-0.2 4,-0.4 0.913 110.6 50.5 -60.5 -46.9 28.3 22.2 31.8 42 43 A Q H >< S+ 0 0 79 -4,-3.4 3,-1.5 1,-0.3 -2,-0.2 0.868 102.2 59.4 -62.9 -37.0 24.6 21.5 31.6 43 44 A A T 3< S+ 0 0 19 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.605 99.6 63.6 -64.7 -8.8 24.7 21.4 27.8 44 45 A T T X> S+ 0 0 0 -3,-1.4 4,-1.7 -4,-0.3 3,-1.5 0.660 76.1 89.9 -89.1 -20.7 27.2 18.6 28.4 45 46 A R H <> S+ 0 0 102 -3,-1.5 4,-2.9 -4,-0.4 5,-0.2 0.839 80.5 55.3 -49.7 -46.7 24.7 16.2 30.1 46 47 A P H 3> S+ 0 0 78 0, 0.0 4,-1.1 0, 0.0 -1,-0.3 0.793 110.3 48.4 -63.3 -21.9 23.5 14.4 27.0 47 48 A F H <> S+ 0 0 24 -3,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.812 110.4 48.2 -86.7 -34.4 27.1 13.5 26.2 48 49 A Y H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 5,-0.2 0.881 109.2 56.2 -64.5 -39.9 27.9 12.3 29.7 49 50 A R H X S+ 0 0 71 -4,-2.9 4,-1.6 -5,-0.2 -2,-0.2 0.881 108.9 46.4 -58.1 -38.5 24.7 10.3 29.3 50 51 A E H X S+ 0 0 51 -4,-1.1 4,-1.7 -5,-0.2 -1,-0.2 0.836 108.3 56.0 -71.6 -34.4 26.2 8.8 26.2 51 52 A A H <>S+ 0 0 0 -4,-1.8 5,-2.3 2,-0.2 4,-0.4 0.939 107.7 48.1 -60.5 -47.9 29.4 8.1 28.0 52 53 A V H ><5S+ 0 0 5 -4,-2.6 3,-1.2 1,-0.2 6,-0.2 0.878 109.0 54.3 -58.7 -41.0 27.6 6.1 30.7 53 54 A R H 3<5S+ 0 0 157 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.810 105.6 52.3 -66.8 -30.8 25.8 4.2 27.9 54 55 A H T 3<5S- 0 0 60 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.517 119.9-114.8 -78.3 -4.7 29.2 3.3 26.4 55 56 A G T <>5S+ 0 0 22 -3,-1.2 4,-1.3 -4,-0.4 -3,-0.2 0.712 74.7 134.4 81.3 25.0 30.1 2.0 29.9 56 57 A L T 44 S+ 0 0 2 -6,-0.3 3,-2.5 2,-0.2 4,-0.2 0.908 109.6 54.0 -69.8 -47.7 31.8 5.4 34.0 58 59 A K G >4 S+ 0 0 77 1,-0.3 10,-2.4 -6,-0.2 3,-1.4 0.846 101.8 60.3 -54.3 -33.1 31.6 1.7 34.8 59 60 A A G 3< S+ 0 0 13 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.512 91.0 68.8 -76.6 -2.7 35.2 1.5 33.6 60 61 A Q G < S+ 0 0 4 -3,-2.5 -1,-0.3 59,-0.2 -2,-0.2 0.476 92.8 69.8 -89.4 -2.3 36.2 3.9 36.3 61 62 A V S < S- 0 0 0 -3,-1.4 8,-2.6 -4,-0.2 7,-0.4 -0.947 91.0-108.4-122.8 133.5 35.5 1.3 39.0 62 63 A P B > > -b 69 0B 33 0, 0.0 5,-1.9 0, 0.0 3,-1.4 -0.205 26.4-117.6 -63.3 151.4 37.6 -1.9 39.5 63 64 A I G > 5S+ 0 0 103 6,-0.8 3,-2.6 1,-0.3 7,-0.1 0.907 112.5 59.6 -57.0 -47.2 36.1 -5.3 38.6 64 65 A P G 3 5S+ 0 0 122 0, 0.0 -1,-0.3 0, 0.0 4,-0.0 0.698 105.7 52.9 -57.0 -14.2 36.1 -6.7 42.2 65 66 A L G < 5S- 0 0 43 -3,-1.4 -2,-0.2 51,-0.0 3,-0.1 0.163 130.4 -92.6-106.8 18.0 33.8 -3.8 43.0 66 67 A G T < 5S+ 0 0 38 -3,-2.6 -3,-0.2 1,-0.3 -5,-0.0 0.340 94.1 105.6 90.9 -5.1 31.3 -4.5 40.3 67 68 A G S - 0 0 20 1,-0.1 4,-2.0 -62,-0.0 -1,-0.4 -0.957 54.3-101.6-166.9 171.2 44.0 -1.9 34.4 72 73 A L H > S+ 0 0 15 -2,-0.3 4,-2.6 2,-0.2 5,-0.1 0.780 120.6 56.9 -75.6 -27.7 45.5 1.6 34.8 73 74 A V H > S+ 0 0 4 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.929 106.3 50.1 -65.6 -45.5 47.3 1.3 31.5 74 75 A H H > S+ 0 0 14 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.967 111.9 49.6 -49.6 -53.8 43.9 0.7 29.8 75 76 A E H X S+ 0 0 3 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.881 108.5 51.8 -56.8 -42.2 42.8 3.8 31.7 76 77 A S H X S+ 0 0 1 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.907 110.8 48.6 -58.7 -43.1 45.8 5.8 30.5 77 78 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 5,-0.2 0.927 110.3 50.6 -67.1 -45.5 45.0 4.9 27.0 78 79 A I H X S+ 0 0 19 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.931 111.1 48.1 -58.1 -48.4 41.3 5.8 27.3 79 80 A L H X S+ 0 0 3 -4,-2.4 4,-3.1 1,-0.2 5,-0.3 0.919 109.3 53.0 -61.8 -43.7 42.1 9.2 28.7 80 81 A E H X S+ 0 0 2 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.935 111.7 45.1 -57.8 -50.0 44.7 10.0 26.1 81 82 A E H < S+ 0 0 3 -4,-2.2 4,-0.3 1,-0.2 -1,-0.2 0.889 115.3 48.3 -61.2 -44.7 42.3 9.3 23.2 82 83 A L H >X S+ 0 0 2 -4,-2.5 4,-2.3 -5,-0.2 3,-1.7 0.967 112.5 45.7 -57.8 -56.2 39.5 11.2 24.9 83 84 A F H 3< S+ 0 0 1 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.676 100.7 69.4 -69.4 -16.6 41.5 14.3 25.7 84 85 A A T 3< S+ 0 0 17 -4,-1.4 -1,-0.3 -5,-0.3 -2,-0.2 0.529 116.5 22.0 -74.3 -10.2 43.0 14.4 22.1 85 86 A V T <4 S- 0 0 38 -3,-1.7 -2,-0.2 -4,-0.3 -3,-0.1 0.659 135.8 -3.1-119.9 -49.0 39.6 15.3 20.7 86 87 A E < - 0 0 9 -4,-2.3 4,-0.4 1,-0.1 -2,-0.1 -0.826 39.8-171.3-161.3 104.8 37.4 16.9 23.4 87 88 A P > + 0 0 1 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.593 65.5 103.6 -68.8 -15.5 38.0 17.5 27.1 88 89 A A T 4 S+ 0 0 1 1,-0.2 2,-2.8 2,-0.2 -61,-0.1 -0.476 99.3 3.5 -66.5 147.2 34.4 18.5 27.6 89 90 A T T > S+ 0 0 0 1,-0.2 4,-1.8 149,-0.1 -1,-0.2 -0.108 123.2 76.7 63.2 -42.6 32.6 15.5 29.2 90 91 A S H > S+ 0 0 1 -2,-2.8 4,-1.8 -4,-0.4 3,-0.3 0.949 92.3 50.5 -58.0 -47.2 36.0 13.8 29.4 91 92 A I H X S+ 0 0 10 -4,-2.8 4,-1.4 1,-0.2 -1,-0.2 0.821 107.1 55.9 -57.2 -32.7 36.9 16.0 32.3 92 93 A T H > S+ 0 0 0 -5,-0.3 4,-1.9 2,-0.2 36,-0.3 0.880 104.3 52.9 -71.8 -37.4 33.6 15.0 34.0 93 94 A I H X S+ 0 0 3 -4,-1.8 4,-2.4 -3,-0.3 -2,-0.2 0.944 111.5 43.9 -61.8 -51.6 34.4 11.3 33.8 94 95 A V H X S+ 0 0 24 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.749 111.5 54.4 -69.3 -24.5 37.8 11.7 35.5 95 96 A A H X S+ 0 0 14 -4,-1.4 4,-1.7 2,-0.2 35,-0.3 0.856 109.6 48.1 -72.8 -37.0 36.3 14.0 38.1 96 97 A T H X S+ 0 0 0 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.895 111.1 51.3 -66.4 -42.4 33.8 11.3 38.9 97 98 A A H X S+ 0 0 10 -4,-2.4 4,-2.0 2,-0.2 3,-0.3 0.941 110.6 47.9 -56.4 -49.2 36.6 8.7 39.0 98 99 A L H < S+ 0 0 28 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.855 111.0 52.3 -64.5 -33.3 38.5 10.9 41.4 99 100 A G H < S+ 0 0 0 -4,-1.7 4,-0.3 29,-0.3 30,-0.3 0.799 111.4 45.9 -70.3 -31.2 35.3 11.3 43.4 100 101 A L H >X S+ 0 0 0 -4,-1.7 4,-2.2 -3,-0.3 3,-0.9 0.765 92.1 85.3 -85.3 -24.0 34.8 7.5 43.6 101 102 A M H 3X S+ 0 0 19 -4,-2.0 4,-2.1 1,-0.2 5,-0.2 0.823 84.3 51.9 -47.1 -51.5 38.4 6.7 44.5 102 103 A P H 3> S+ 0 0 2 0, 0.0 4,-0.8 0, 0.0 -1,-0.2 0.828 113.5 45.2 -66.6 -27.3 38.2 7.1 48.3 103 104 A V H <4 S+ 0 0 0 -3,-0.9 3,-0.4 -4,-0.3 -2,-0.2 0.877 113.7 52.3 -71.0 -36.9 35.2 4.8 48.4 104 105 A I H < S+ 0 0 15 -4,-2.2 -3,-0.2 1,-0.2 -1,-0.2 0.822 113.8 42.2 -66.1 -31.1 37.1 2.5 46.1 105 106 A L H < S+ 0 0 60 -4,-2.1 -1,-0.2 -5,-0.2 2,-0.2 0.505 90.0 94.4-102.2 -10.2 40.2 2.5 48.3 106 107 A C S < S- 0 0 9 -4,-0.8 152,-0.1 -3,-0.4 6,-0.1 -0.522 76.4-130.6 -78.7 154.2 38.7 2.1 51.8 107 108 A D S S+ 0 0 146 -2,-0.2 -1,-0.1 1,-0.1 -3,-0.1 0.049 71.6 113.8 -98.0 28.7 38.5 -1.5 52.9 108 109 A S >> - 0 0 32 -5,-0.2 4,-1.8 1,-0.1 3,-1.0 -0.782 46.0-168.8-111.0 92.3 34.8 -1.2 54.0 109 110 A P H 3> S+ 0 0 95 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.697 82.4 56.6 -52.6 -34.2 32.5 -3.5 51.8 110 111 A S H 3> S+ 0 0 88 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.863 109.6 45.7 -73.5 -34.7 29.1 -2.1 53.0 111 112 A L H <> S+ 0 0 18 -3,-1.0 4,-3.0 2,-0.2 5,-0.5 0.953 112.9 51.4 -64.1 -50.0 30.0 1.5 52.0 112 113 A Q H X S+ 0 0 28 -4,-1.8 4,-1.4 1,-0.2 -2,-0.2 0.883 112.1 46.3 -54.3 -44.0 31.4 0.2 48.7 113 114 A E H < S+ 0 0 122 -4,-2.3 4,-0.5 -5,-0.2 -1,-0.2 0.925 118.0 42.4 -64.1 -45.9 28.2 -1.7 48.0 114 115 A K H < S+ 0 0 93 -4,-1.9 3,-0.3 -5,-0.2 -2,-0.2 0.953 121.9 32.3 -71.2 -54.4 25.9 1.2 48.9 115 116 A F H < S+ 0 0 18 -4,-3.0 4,-0.3 1,-0.2 -3,-0.2 0.785 116.9 51.0 -84.3 -27.5 27.6 4.3 47.4 116 117 A L S >X S+ 0 0 1 -4,-1.4 4,-0.8 -5,-0.5 3,-0.6 0.570 83.5 96.2 -82.2 -9.3 29.2 2.8 44.2 117 118 A K G >4 S+ 0 0 115 -4,-0.5 3,-0.9 -3,-0.3 4,-0.4 0.864 82.2 46.1 -54.0 -47.1 25.9 1.2 43.1 118 119 A P G >4>S+ 0 0 54 0, 0.0 3,-0.6 0, 0.0 5,-0.6 0.813 107.6 57.2 -67.4 -29.8 24.7 3.9 40.7 119 120 A F G <45S+ 0 0 4 -3,-0.6 -59,-0.2 -4,-0.3 -2,-0.2 0.596 110.9 43.4 -78.2 -11.0 28.1 4.3 38.9 120 121 A I G <<5S+ 0 0 42 -3,-0.9 -1,-0.2 -4,-0.8 -3,-0.1 0.405 93.1 83.6-111.1 -0.4 28.2 0.7 38.0 121 122 A S T < 5S- 0 0 62 -3,-0.6 -2,-0.2 -4,-0.4 3,-0.1 0.769 87.3-136.7 -74.4 -28.2 24.5 0.5 36.9 122 123 A G T 5 + 0 0 35 -4,-0.5 2,-0.3 1,-0.3 -3,-0.1 0.814 69.1 106.8 74.4 34.7 25.2 1.9 33.4 123 124 A E < - 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0 0 125 860,-0.1 2,-0.2 1,-0.1 1286,-0.1 -0.473 59.0-127.1 -78.8 141.6 68.4 58.3 33.6 436 6 B L - 0 0 27 1284,-0.3 -1,-0.1 -2,-0.2 -2,-0.1 -0.546 17.5-123.8 -86.4 152.8 65.2 59.6 32.2 437 7 B S > - 0 0 38 -2,-0.2 4,-2.2 1,-0.1 3,-0.2 -0.395 29.7-105.0 -83.9 165.4 64.5 63.2 31.3 438 8 B P H > S+ 0 0 111 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.881 124.0 52.3 -55.6 -39.4 61.5 65.2 32.7 439 9 B S H > S+ 0 0 48 2,-0.2 4,-1.7 1,-0.2 62,-0.1 0.790 107.8 51.6 -68.7 -28.5 59.7 64.9 29.3 440 10 B Q H > S+ 0 0 14 -3,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.906 109.8 48.8 -72.4 -41.3 60.2 61.1 29.5 441 11 B L H X S+ 0 0 79 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.889 109.9 52.7 -64.2 -37.9 58.8 61.0 33.0 442 12 B E H X S+ 0 0 92 -4,-2.2 4,-3.1 1,-0.2 5,-0.2 0.905 103.4 56.8 -64.6 -40.2 55.8 63.1 31.8 443 13 B A H X S+ 0 0 9 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.874 109.8 46.7 -57.6 -39.5 55.2 60.7 28.9 444 14 B R H X S+ 0 0 45 -4,-1.5 4,-3.6 2,-0.2 5,-0.3 0.969 113.3 45.3 -64.8 -57.9 54.8 57.9 31.5 445 15 B R H X S+ 0 0 117 -4,-2.2 4,-2.9 1,-0.2 5,-0.2 0.924 114.2 50.9 -53.5 -48.5 52.6 59.7 33.9 446 16 B H H X S+ 0 0 54 -4,-3.1 4,-2.3 1,-0.2 -1,-0.2 0.900 114.6 43.2 -58.0 -43.8 50.5 60.9 31.0 447 17 B A H X S+ 0 0 0 -4,-2.0 4,-2.9 -5,-0.2 -2,-0.2 0.928 113.0 50.9 -68.7 -47.9 50.2 57.3 29.6 448 18 B Q H X S+ 0 0 62 -4,-3.6 4,-3.2 2,-0.2 5,-0.2 0.941 113.1 47.2 -50.1 -51.2 49.5 55.7 33.1 449 19 B A H X S+ 0 0 32 -4,-2.9 4,-2.7 -5,-0.3 5,-0.4 0.922 111.4 49.8 -61.1 -46.7 46.8 58.3 33.6 450 20 B F H X>S+ 0 0 1 -4,-2.3 4,-2.6 -5,-0.2 5,-1.1 0.937 114.7 45.5 -54.6 -48.9 45.2 57.7 30.2 451 21 B A H <>S+ 0 0 0 -4,-2.9 5,-1.5 3,-0.2 -2,-0.2 0.927 116.6 43.4 -61.6 -50.5 45.2 53.9 30.8 452 22 B N H <5S+ 0 0 101 -4,-3.2 -1,-0.2 -5,-0.2 -2,-0.2 0.895 123.0 36.3 -61.8 -42.7 43.8 54.1 34.3 453 23 B T H <5S+ 0 0 79 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.792 133.6 15.8 -89.1 -29.4 41.2 56.7 33.6 454 24 B V T ><5S+ 0 0 15 -4,-2.6 3,-1.9 -5,-0.4 4,-0.2 0.853 119.4 49.7-109.6 -58.1 40.1 55.7 30.1 455 25 B L G >> S+ 0 0 139 -3,-1.9 4,-0.5 1,-0.2 -1,-0.3 0.552 87.1 77.8 -87.1 -4.8 36.3 51.5 31.0 458 28 B A H X> S+ 0 0 1 -3,-1.7 4,-2.5 -4,-0.2 3,-1.7 0.907 80.8 62.9 -73.3 -44.1 36.6 49.5 27.7 459 29 B S H 3X S+ 0 0 50 -4,-0.5 4,-2.1 1,-0.3 -1,-0.2 0.828 97.5 59.2 -48.9 -41.7 36.1 46.0 29.1 460 30 B A H 34 S+ 0 0 68 -4,-0.3 -1,-0.3 1,-0.2 4,-0.3 0.788 113.4 38.5 -58.5 -30.6 32.6 47.0 30.2 461 31 B E H X< S+ 0 0 106 -3,-1.7 3,-0.7 -4,-0.5 4,-0.3 0.912 119.7 40.8 -88.1 -48.6 31.7 47.9 26.6 462 32 B Y H >< S+ 0 0 14 -4,-2.5 3,-1.5 1,-0.2 -3,-0.2 0.820 100.0 73.0 -74.7 -28.5 33.4 45.1 24.6 463 33 B S T 3< S+ 0 0 82 -4,-2.1 -1,-0.2 -5,-0.3 -3,-0.1 0.785 96.8 50.5 -51.5 -33.6 32.5 42.2 27.0 464 34 B T T < S+ 0 0 111 -3,-0.7 -1,-0.3 -4,-0.3 2,-0.2 0.609 90.4 97.2 -86.3 -12.2 28.9 42.3 25.9 465 35 B Q < - 0 0 72 -3,-1.5 6,-0.0 -4,-0.3 -3,-0.0 -0.555 64.4-149.6 -81.1 145.5 29.8 42.2 22.1 466 36 B K + 0 0 167 -2,-0.2 2,-0.3 5,-0.0 -1,-0.1 0.377 67.7 31.5-105.5 1.9 29.7 38.7 20.5 467 37 B D S > S- 0 0 49 1,-0.1 4,-2.7 201,-0.0 5,-0.2 -0.966 85.0 -97.9-149.5 165.5 32.3 38.8 17.7 468 38 B Q H > S+ 0 0 1 -2,-0.3 4,-2.8 193,-0.2 5,-0.1 0.897 119.8 48.6 -48.0 -51.3 35.7 40.5 16.9 469 39 B L H > S+ 0 0 25 2,-0.2 4,-3.6 1,-0.2 5,-0.3 0.958 112.2 47.0 -62.4 -52.8 34.2 43.3 14.8 470 40 B S H > S+ 0 0 20 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.886 113.7 50.0 -51.6 -44.0 31.5 44.2 17.4 471 41 B R H < S+ 0 0 27 -4,-2.7 4,-0.3 2,-0.2 -1,-0.3 0.891 112.8 47.1 -61.5 -40.6 34.2 44.1 20.0 472 42 B F H >< S+ 0 0 0 -4,-2.8 3,-2.1 -5,-0.2 4,-0.4 0.967 111.9 48.9 -63.0 -53.5 36.4 46.4 17.7 473 43 B Q H >< S+ 0 0 83 -4,-3.6 3,-1.4 1,-0.3 -2,-0.2 0.820 104.7 59.2 -56.7 -35.0 33.5 48.8 17.0 474 44 B A T 3< S+ 0 0 19 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.605 99.4 60.5 -70.5 -10.0 32.8 49.0 20.8 475 45 B T T X> S+ 0 0 0 -3,-2.1 3,-1.8 -4,-0.3 4,-1.6 0.560 76.9 95.3 -93.1 -12.1 36.3 50.3 21.2 476 46 B R H <> S+ 0 0 106 -3,-1.4 4,-2.7 -4,-0.4 3,-0.4 0.880 79.0 53.2 -51.7 -52.1 35.7 53.3 19.0 477 47 B P H 3> S+ 0 0 80 0, 0.0 4,-1.1 0, 0.0 -1,-0.3 0.709 108.6 53.6 -61.1 -14.4 35.0 55.8 21.8 478 48 B F H <> S+ 0 0 21 -3,-1.8 4,-1.2 2,-0.2 -2,-0.2 0.850 108.4 45.4 -89.5 -35.5 38.2 54.7 23.4 479 49 B Y H X S+ 0 0 0 -4,-1.6 4,-2.6 -3,-0.4 5,-0.2 0.892 108.6 60.3 -64.4 -42.6 40.4 55.4 20.4 480 50 B R H X S+ 0 0 70 -4,-2.7 4,-2.1 1,-0.3 -2,-0.2 0.896 107.4 44.4 -50.6 -45.2 38.4 58.7 20.1 481 51 B E H X S+ 0 0 57 -4,-1.1 4,-1.4 2,-0.2 -1,-0.3 0.814 108.6 57.5 -68.2 -33.1 39.7 59.6 23.6 482 52 B A H <>S+ 0 0 0 -4,-1.2 5,-2.6 2,-0.2 6,-0.4 0.880 109.0 45.5 -67.5 -38.2 43.2 58.4 22.6 483 53 B V H ><5S+ 0 0 6 -4,-2.6 3,-2.8 3,-0.2 6,-0.3 0.945 110.1 53.3 -64.6 -50.2 43.2 60.9 19.7 484 54 B R H 3<5S+ 0 0 151 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.758 107.7 53.0 -58.8 -25.7 41.8 63.7 22.0 485 55 B H T 3<5S- 0 0 57 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.396 119.5-114.5 -88.2 1.2 44.8 62.9 24.3 486 56 B G T <>5S+ 0 0 23 -3,-2.8 4,-1.1 -5,-0.1 -3,-0.2 0.694 76.5 130.1 77.5 21.8 47.2 63.3 21.4 487 57 B L T 44 S+ 0 0 2 -6,-0.4 3,-1.4 2,-0.2 4,-0.2 0.872 111.7 51.7 -73.7 -39.5 47.8 59.3 17.5 489 59 B K G >4 S+ 0 0 74 -6,-0.3 10,-2.6 1,-0.3 3,-1.2 0.813 102.8 61.0 -62.8 -28.0 49.6 62.6 17.0 490 60 B A G 3< S+ 0 0 12 -4,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.417 90.3 68.5 -83.9 2.9 52.5 61.2 19.1 491 61 B Q G < S+ 0 0 2 -3,-1.4 -1,-0.2 59,-0.2 -2,-0.2 0.544 90.9 75.1 -88.7 -9.9 53.0 58.4 16.5 492 62 B V S < S- 0 0 0 -3,-1.2 8,-2.3 -4,-0.2 5,-0.1 -0.868 88.8-112.1-110.5 131.5 54.3 61.0 14.0 493 63 B P B > > -m 500 0G 32 0, 0.0 5,-2.1 0, 0.0 3,-0.5 -0.157 27.8-114.6 -58.6 156.9 57.7 62.6 14.2 494 64 B I G > 5S+ 0 0 101 6,-0.7 3,-2.6 1,-0.2 7,-0.1 0.911 112.2 55.9 -62.5 -48.3 58.0 66.3 14.9 495 65 B P G 3 5S+ 0 0 123 0, 0.0 -1,-0.2 0, 0.0 4,-0.0 0.790 106.4 56.4 -56.4 -22.4 59.4 67.6 11.6 496 66 B L G < 5S- 0 0 46 -3,-0.5 -2,-0.2 47,-0.0 3,-0.1 0.253 128.9 -97.2 -93.2 11.5 56.4 65.9 10.0 497 67 B G T < 5S+ 0 0 38 -3,-2.6 -3,-0.2 1,-0.3 2,-0.2 0.627 89.6 109.3 83.9 16.1 53.9 67.9 12.1 498 68 B G S - 0 0 21 1,-0.1 4,-1.6 -62,-0.0 -1,-0.4 -0.949 55.9 -97.9-176.3 172.6 61.7 60.0 20.7 503 73 B L H > S+ 0 0 7 -2,-0.3 4,-2.4 2,-0.2 5,-0.1 0.803 120.8 55.1 -76.0 -29.6 61.6 56.2 20.4 504 74 B V H > S+ 0 0 5 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.936 106.1 51.8 -66.5 -45.9 62.3 55.8 24.2 505 75 B H H > S+ 0 0 14 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.939 110.3 50.5 -48.5 -49.6 59.3 58.0 24.9 506 76 B E H X S+ 0 0 5 -4,-1.6 4,-2.6 1,-0.2 -2,-0.2 0.925 110.3 49.0 -56.9 -45.4 57.4 55.7 22.6 507 77 B S H X S+ 0 0 2 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.918 111.5 47.8 -61.5 -49.2 58.6 52.6 24.4 508 78 B I H X S+ 0 0 0 -4,-3.1 4,-2.1 2,-0.2 -1,-0.2 0.942 113.2 49.4 -56.2 -50.2 57.7 54.0 27.9 509 79 B I H X S+ 0 0 16 -4,-2.8 4,-2.3 -5,-0.2 3,-0.2 0.968 111.8 46.5 -54.6 -59.4 54.2 55.0 26.6 510 80 B L H X S+ 0 0 3 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.836 109.1 55.5 -56.0 -39.5 53.4 51.6 25.0 511 81 B E H X S+ 0 0 2 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.950 109.4 46.5 -58.5 -48.5 54.6 49.7 28.1 512 82 B E H < S+ 0 0 2 -4,-2.1 4,-0.5 -3,-0.2 -2,-0.2 0.903 113.2 50.4 -60.8 -41.0 52.2 51.6 30.3 513 83 B L H >X S+ 0 0 2 -4,-2.3 4,-3.0 1,-0.2 3,-1.1 0.933 114.0 41.8 -63.6 -44.6 49.4 51.1 27.8 514 84 B F H 3< S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.698 102.4 68.4 -82.2 -18.5 49.9 47.3 27.5 515 85 B A T 3< S+ 0 0 15 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.684 119.7 21.1 -63.3 -19.8 50.5 46.9 31.2 516 86 B V T <4 S- 0 0 39 -3,-1.1 -2,-0.2 -4,-0.5 -3,-0.1 0.764 133.2 -3.5-117.7 -47.9 46.8 47.9 31.5 517 87 B E X - 0 0 9 -4,-3.0 4,-0.8 -5,-0.2 -2,-0.1 -0.670 37.3-168.2-166.4 99.3 44.7 47.3 28.4 518 88 B P H > + 0 0 1 0, 0.0 4,-3.2 0, 0.0 5,-0.4 0.755 67.4 101.4 -58.5 -31.5 45.7 46.2 24.8 519 89 B A H 4 S+ 0 0 2 1,-0.2 2,-2.3 2,-0.2 -61,-0.1 -0.345 100.5 1.9 -55.5 139.0 42.3 47.2 23.5 520 90 B T H > S+ 0 0 0 1,-0.2 4,-2.0 149,-0.1 -1,-0.2 -0.319 124.0 74.8 69.1 -53.4 42.6 50.6 21.7 521 91 B S H X S+ 0 0 0 -2,-2.3 4,-2.1 -4,-0.8 5,-0.2 0.907 94.8 49.6 -52.6 -46.6 46.4 50.4 22.5 522 92 B I H X S+ 0 0 11 -4,-3.2 4,-2.4 1,-0.2 -1,-0.3 0.891 108.4 53.9 -56.9 -41.1 46.8 47.8 19.7 523 93 B T H > S+ 0 0 0 -5,-0.4 4,-1.8 2,-0.2 36,-0.3 0.882 106.9 52.8 -61.7 -37.2 44.9 50.1 17.4 524 94 B I H X S+ 0 0 1 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.939 113.1 40.4 -67.2 -49.3 47.3 52.9 18.1 525 95 B V H X S+ 0 0 21 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.857 112.0 56.5 -71.3 -33.5 50.5 51.1 17.3 526 96 B A H X S+ 0 0 10 -4,-2.4 4,-2.5 -5,-0.2 35,-0.4 0.867 107.7 49.4 -61.6 -39.4 48.8 49.4 14.3 527 97 B T H X S+ 0 0 0 -4,-1.8 4,-1.5 2,-0.2 -2,-0.2 0.907 107.9 53.7 -64.1 -43.8 48.1 52.9 13.0 528 98 B A H >X S+ 0 0 10 -4,-2.0 4,-1.3 2,-0.2 3,-0.5 0.941 109.3 48.9 -54.5 -49.1 51.7 53.8 13.6 529 99 B L H >< S+ 0 0 35 -4,-2.6 3,-1.1 1,-0.2 -2,-0.2 0.955 110.1 50.8 -52.3 -56.2 52.8 50.8 11.5 530 100 B G H 3< S+ 0 0 0 -4,-2.5 30,-0.3 29,-0.3 4,-0.3 0.713 112.1 48.6 -54.9 -26.2 50.3 51.8 8.8 531 101 B L H XX S+ 0 0 0 -4,-1.5 4,-1.5 -3,-0.5 3,-0.6 0.712 90.8 83.8 -87.0 -21.8 51.8 55.3 8.8 532 102 B M H S+ 0 0 1 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.907 112.2 45.8 -52.1 -39.9 56.0 53.8 5.0 534 104 B V H <4 S+ 0 0 0 -3,-0.6 5,-0.2 -4,-0.3 -2,-0.2 0.842 112.5 50.0 -70.8 -32.4 54.9 57.4 4.5 535 105 B I H < S+ 0 0 21 -4,-1.5 -1,-0.2 -3,-0.3 -3,-0.2 0.850 114.4 44.0 -75.2 -33.3 57.1 58.6 7.4 536 106 B L H < S+ 0 0 51 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.789 92.6 93.1 -85.2 -29.6 60.1 56.9 6.0 537 107 B C S < S- 0 0 7 -4,-1.9 152,-0.1 -5,-0.3 6,-0.0 -0.302 76.7-134.7 -60.6 149.3 59.6 57.9 2.4 538 108 B D + 0 0 159 1,-0.1 -1,-0.1 4,-0.0 -3,-0.1 -0.026 68.6 113.0-101.6 34.3 61.5 61.0 1.6 539 109 B S >> - 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0 0 17 -4,-0.5 5,-2.6 1,-0.1 4,-1.3 -0.056 22.3-127.3 -55.1 155.2 76.0 15.2 16.8 1266 405 C N T 4>S+ 0 0 3 -6,-1.7 5,-3.1 3,-0.2 6,-0.3 0.914 103.7 45.2 -73.2 -41.8 72.5 16.1 17.6 1267 406 C I T 45S+ 0 0 20 -7,-0.2 -1,-0.1 400,-0.2 340,-0.1 0.936 123.3 30.4 -66.5 -53.2 72.4 19.3 15.6 1268 407 C G T 45S+ 0 0 32 3,-0.1 -2,-0.2 339,-0.1 -1,-0.1 0.847 137.7 9.5 -81.2 -39.7 74.1 18.2 12.4 1269 408 C L T X5S+ 0 0 31 -4,-1.3 4,-2.8 3,-0.1 3,-0.4 0.849 120.9 47.4-110.0 -62.3 73.1 14.5 12.3 1270 409 C K H > S+ 0 0 41 -3,-0.4 4,-2.7 -6,-0.3 -2,-0.2 0.942 107.2 47.2 -72.7 -49.9 68.5 15.8 10.5 1273 412 C Q H X S+ 0 0 41 -4,-2.8 4,-1.7 2,-0.2 -2,-0.2 0.868 116.0 46.8 -56.5 -39.1 67.9 12.0 10.3 1274 413 C M H X S+ 0 0 0 -4,-1.8 4,-2.1 -5,-0.3 5,-0.2 0.949 109.7 52.4 -70.0 -47.9 64.7 12.5 12.3 1275 414 C Q H X S+ 0 0 17 -4,-2.6 4,-1.7 1,-0.2 3,-0.2 0.939 107.8 53.0 -50.0 -52.0 63.5 15.5 10.3 1276 415 C R H X S+ 0 0 137 -4,-2.7 4,-0.8 1,-0.2 3,-0.4 0.913 110.0 47.1 -49.3 -49.7 63.9 13.4 7.1 1277 416 C V H < S+ 0 0 2 -4,-1.7 3,-0.5 1,-0.2 -1,-0.2 0.845 110.5 51.9 -66.5 -32.8 61.8 10.6 8.5 1278 417 C M H < S+ 0 0 2 -4,-2.1 -1,-0.2 -3,-0.2 -2,-0.2 0.779 104.0 59.1 -75.1 -25.2 59.1 12.9 9.7 1279 418 C A H < S+ 0 0 27 -4,-1.7 -1,-0.2 -3,-0.4 -2,-0.2 0.700 82.2 105.1 -76.6 -22.3 58.9 14.5 6.2 1280 419 C L S >< S- 0 0 67 -4,-0.8 3,-1.2 -3,-0.5 -981,-0.0 -0.283 76.3-126.2 -62.7 145.3 58.0 11.2 4.4 1281 420 C E T 3 S+ 0 0 203 1,-0.2 -1,-0.1 3,-0.0 -3,-0.0 0.802 107.7 47.9 -60.7 -33.5 54.4 10.8 3.3 1282 421 C D T 3 S+ 0 0 85 2,-0.1 -1,-0.2 0, 0.0 2,-0.2 0.248 77.1 142.7-100.6 15.5 53.9 7.5 5.1 1283 422 C Y < - 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