==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 13-OCT-11 3U7I . COMPND 2 MOLECULE: FMN-DEPENDENT NADH-AZOREDUCTASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR R.ZHANG,M.GU,K.TAN,K.KWON,W.F.ANDERSON,A.JOACHIMIAK,CENTER F . 876 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41803.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 675 77.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 125 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 25 2.9 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 . 12 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 92 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 328 37.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.4 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 4 0 0 0 0 0 6 0 2 4 0 0 4 0 1 3 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 4 3 9 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 . 4 0 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 A 0 0 147 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 145.1 59.3 77.4 18.3 2 1 A X - 0 0 121 90,-0.2 2,-0.1 37,-0.0 38,-0.1 -0.924 360.0-134.8-136.5 116.3 56.9 75.0 19.9 3 2 A N - 0 0 49 -2,-0.3 38,-2.3 90,-0.1 2,-0.4 -0.439 28.4-174.9 -64.3 142.3 54.2 73.4 17.6 4 3 A K E -a 41 0A 24 36,-0.2 90,-2.4 -2,-0.1 91,-1.7 -0.981 20.9-156.8-146.9 130.4 50.8 73.4 19.1 5 4 A T E -ab 42 95A 0 36,-2.5 38,-2.4 -2,-0.4 2,-0.6 -0.932 17.5-158.0-102.1 126.9 47.5 72.0 18.1 6 5 A L E -ab 43 96A 0 89,-3.0 91,-2.5 -2,-0.5 2,-0.6 -0.932 3.6-152.6-112.9 122.3 44.5 73.7 19.7 7 6 A I E -ab 44 97A 2 36,-3.0 38,-2.9 -2,-0.6 2,-0.8 -0.834 4.6-163.9 -93.6 120.0 41.2 72.0 20.0 8 7 A I E -ab 45 98A 0 89,-4.0 91,-2.5 -2,-0.6 2,-0.9 -0.878 9.1-162.5-105.6 98.2 38.2 74.4 20.1 9 8 A N E +ab 46 99A 4 36,-2.6 38,-2.5 -2,-0.8 39,-0.5 -0.755 16.1 174.0 -89.5 106.1 35.3 72.3 21.4 10 9 A A + 0 0 0 89,-2.9 101,-0.2 -2,-0.9 100,-0.2 0.181 38.0 118.5 -97.6 16.6 32.1 74.1 20.6 11 10 A H > - 0 0 14 3,-0.2 3,-1.5 1,-0.1 37,-0.4 -0.715 59.2-145.6 -89.1 130.6 29.7 71.3 21.7 12 11 A P T 3 S+ 0 0 2 0, 0.0 485,-0.5 0, 0.0 -1,-0.1 0.777 102.5 56.2 -60.4 -26.1 27.3 72.1 24.6 13 12 A K T > S- 0 0 56 1,-0.2 2,-1.9 483,-0.1 3,-1.5 0.515 87.1-167.3 -84.8 -6.7 27.7 68.5 25.8 14 13 A V T < S+ 0 0 7 -3,-1.5 -1,-0.2 1,-0.3 -3,-0.2 -0.323 71.8 6.4 62.3 -79.2 31.5 68.9 26.0 15 14 A D T 3 S+ 0 0 103 -2,-1.9 2,-0.5 -3,-0.1 -1,-0.3 0.455 89.8 124.1-118.3 -4.1 32.7 65.3 26.5 16 15 A D X - 0 0 69 -3,-1.5 3,-1.4 1,-0.2 6,-0.2 -0.460 45.7-158.9 -65.6 113.3 29.6 63.2 26.0 17 16 A T T 3 S+ 0 0 62 -2,-0.5 -1,-0.2 1,-0.3 6,-0.1 0.407 80.0 87.0 -80.3 3.7 30.3 60.7 23.2 18 17 A S T 3 S+ 0 0 77 4,-0.1 2,-0.5 5,-0.0 -1,-0.3 0.621 76.7 89.0 -68.6 -12.2 26.6 60.2 22.5 19 18 A S S <> S- 0 0 8 -3,-1.4 4,-2.5 1,-0.1 5,-0.2 -0.766 77.7-144.6 -88.9 127.7 27.2 63.2 20.3 20 19 A V H > S+ 0 0 41 -2,-0.5 4,-2.8 1,-0.2 5,-0.2 0.927 98.0 49.8 -56.1 -50.7 28.3 62.4 16.7 21 20 A S H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.870 113.1 46.9 -61.9 -36.7 30.8 65.3 16.3 22 21 A I H > S+ 0 0 2 -6,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.903 110.6 52.8 -71.2 -40.7 32.5 64.5 19.6 23 22 A K H X S+ 0 0 77 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.936 112.6 44.8 -54.9 -50.1 32.6 60.8 18.7 24 23 A V H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.896 112.2 52.1 -63.9 -41.7 34.3 61.7 15.4 25 24 A F H X S+ 0 0 5 -4,-2.3 4,-3.0 -5,-0.2 -2,-0.2 0.918 107.3 51.5 -59.9 -46.5 36.7 64.2 17.1 26 25 A K H X S+ 0 0 92 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.903 110.2 50.6 -59.7 -39.0 37.8 61.5 19.6 27 26 A H H X S+ 0 0 42 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.924 110.7 48.9 -62.2 -46.3 38.5 59.3 16.7 28 27 A F H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.928 110.0 51.9 -54.6 -47.6 40.5 62.0 15.1 29 28 A L H X S+ 0 0 29 -4,-3.0 4,-3.1 1,-0.2 5,-0.2 0.918 107.4 50.4 -64.2 -45.7 42.5 62.7 18.3 30 29 A E H X S+ 0 0 127 -4,-2.2 4,-1.0 2,-0.2 -1,-0.2 0.912 113.7 45.7 -55.2 -47.3 43.5 59.1 18.8 31 30 A S H X S+ 0 0 18 -4,-1.8 4,-0.7 2,-0.2 3,-0.4 0.928 114.7 47.7 -62.0 -47.7 44.8 58.8 15.2 32 31 A Y H >X S+ 0 0 1 -4,-2.6 4,-2.2 1,-0.2 3,-1.8 0.940 106.5 55.8 -60.2 -52.1 46.6 62.1 15.4 33 32 A K H 3< S+ 0 0 112 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.763 105.9 54.1 -53.8 -27.4 48.3 61.4 18.7 34 33 A E H 3< S+ 0 0 144 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.715 115.1 39.3 -76.5 -21.8 49.8 58.2 17.2 35 34 A L H << S+ 0 0 14 -3,-1.8 -2,-0.2 -4,-0.7 -1,-0.1 0.720 92.4 95.9-104.0 -27.0 51.3 60.2 14.3 36 35 A I < - 0 0 33 -4,-2.2 4,-0.1 1,-0.1 2,-0.1 -0.189 68.1-122.0 -68.4 158.2 52.6 63.4 15.8 37 36 A S - 0 0 71 2,-0.3 -1,-0.1 175,-0.1 -2,-0.1 -0.252 34.7 -94.9 -84.8-179.6 56.2 64.0 16.9 38 37 A N S S+ 0 0 178 1,-0.2 2,-1.1 -2,-0.1 -1,-0.1 0.618 115.8 76.5 -75.8 -12.5 57.4 65.0 20.3 39 38 A N S S+ 0 0 71 -37,-0.0 -2,-0.3 2,-0.0 -1,-0.2 -0.677 76.9 92.5 -91.7 76.6 57.4 68.6 19.1 40 39 A E - 0 0 33 -2,-1.1 2,-0.5 -4,-0.1 -36,-0.2 -0.642 53.8-165.6-170.1 107.2 53.6 69.0 19.4 41 40 A T E -a 4 0A 45 -38,-2.3 -36,-2.5 -2,-0.2 2,-0.5 -0.834 11.7-154.1 -96.3 129.4 51.7 70.2 22.4 42 41 A I E +a 5 0A 41 -2,-0.5 2,-0.3 -38,-0.2 -36,-0.2 -0.929 17.8 173.0-107.7 125.4 48.0 69.6 22.3 43 42 A E E -a 6 0A 58 -38,-2.4 -36,-3.0 -2,-0.5 2,-0.4 -0.900 12.2-157.4-125.1 156.2 45.6 71.9 24.3 44 43 A Q E -a 7 0A 74 -2,-0.3 2,-0.5 -38,-0.2 -36,-0.2 -0.997 7.9-164.7-138.2 136.1 41.9 72.1 24.4 45 44 A I E -a 8 0A 3 -38,-2.9 -36,-2.6 -2,-0.4 2,-0.8 -0.982 12.6-151.7-117.6 126.7 39.3 74.8 25.3 46 45 A N E >> -a 9 0A 30 -2,-0.5 4,-3.7 -38,-0.2 3,-2.0 -0.876 2.9-161.1-100.1 108.5 35.7 73.7 26.0 47 46 A L T 34 S+ 0 0 2 -38,-2.5 5,-0.2 -2,-0.8 -37,-0.1 0.713 90.8 46.6 -66.1 -20.8 33.5 76.6 25.0 48 47 A Y T 34 S+ 0 0 35 -39,-0.5 -1,-0.3 -37,-0.4 449,-0.2 0.192 125.6 28.3-106.6 15.6 30.6 75.2 27.1 49 48 A D T <4 S+ 0 0 103 -3,-2.0 -2,-0.2 1,-0.2 2,-0.1 0.486 108.6 67.1-139.5 -40.9 32.7 74.5 30.2 50 49 A D S < S- 0 0 61 -4,-3.7 2,-0.6 1,-0.1 -1,-0.2 -0.465 96.7 -90.4 -81.4 159.0 35.6 76.9 30.2 51 50 A V + 0 0 102 -2,-0.1 -1,-0.1 -3,-0.1 -3,-0.1 -0.609 48.1 171.7 -72.0 113.9 35.2 80.6 30.8 52 51 A V - 0 0 7 -2,-0.6 62,-0.1 -5,-0.2 61,-0.1 -0.896 28.5-136.3-125.2 97.8 34.7 82.3 27.4 53 52 A P - 0 0 14 0, 0.0 2,-0.3 0, 0.0 63,-0.1 -0.274 12.9-147.6 -56.9 131.9 33.8 86.0 28.0 54 53 A X - 0 0 56 62,-0.0 2,-0.6 63,-0.0 5,-0.2 -0.715 32.4 -95.4 -92.9 153.5 31.0 87.3 25.8 55 54 A I + 0 0 11 -2,-0.3 2,-0.2 4,-0.1 494,-0.1 -0.599 64.8 150.0 -69.7 114.0 31.0 91.0 24.7 56 55 A D > - 0 0 51 -2,-0.6 4,-2.4 397,-0.0 5,-0.2 -0.660 63.7 -73.6-129.8-172.8 28.8 92.8 27.2 57 56 A K H > S+ 0 0 95 395,-0.5 4,-2.1 1,-0.2 5,-0.1 0.842 129.8 50.8 -52.4 -39.1 28.5 96.3 28.8 58 57 A T H > S+ 0 0 35 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.901 110.3 47.2 -71.7 -42.6 31.6 95.6 31.0 59 58 A V H > S+ 0 0 0 -5,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.900 113.2 49.0 -64.3 -42.2 33.8 94.4 28.1 60 59 A L H X S+ 0 0 35 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.925 111.4 49.5 -65.3 -42.9 32.8 97.4 25.9 61 60 A S H X S+ 0 0 34 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.920 111.1 50.5 -58.9 -44.9 33.5 99.8 28.8 62 61 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.900 110.3 48.8 -60.9 -44.2 36.9 98.2 29.4 63 62 A W H X S+ 0 0 67 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.869 110.6 50.6 -66.2 -39.6 37.9 98.5 25.7 64 63 A E H < S+ 0 0 99 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.948 112.8 46.4 -59.9 -49.4 36.9 102.1 25.6 65 64 A K H >X>S+ 0 0 37 -4,-2.4 5,-2.7 1,-0.2 4,-1.3 0.829 110.0 54.1 -63.5 -35.1 39.0 102.8 28.7 66 65 A Q H 3<5S+ 0 0 99 -4,-2.1 3,-0.4 1,-0.2 -1,-0.2 0.914 106.6 51.6 -64.6 -42.2 41.9 100.9 27.2 67 66 A G T 3<5S+ 0 0 63 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.398 114.8 44.0 -75.9 2.7 41.7 103.0 24.1 68 67 A N T <45S- 0 0 125 -3,-1.0 -1,-0.2 2,-0.2 -2,-0.2 0.533 111.1-114.4-115.9 -17.9 41.9 106.1 26.2 69 68 A G T <5 + 0 0 66 -4,-1.3 2,-0.3 -3,-0.4 -3,-0.2 0.675 65.9 149.8 84.9 21.2 44.6 105.1 28.7 70 69 A Q < - 0 0 100 -5,-2.7 -1,-0.3 -6,-0.2 2,-0.2 -0.656 53.6-101.9 -90.9 143.6 42.0 105.1 31.5 71 70 A E - 0 0 121 -2,-0.3 2,-0.2 -3,-0.1 -1,-0.1 -0.435 36.1-128.7 -68.6 131.6 42.4 102.8 34.5 72 71 A L - 0 0 25 -2,-0.2 717,-0.1 1,-0.1 -1,-0.1 -0.511 19.2-114.6 -79.0 144.5 40.1 99.7 34.4 73 72 A T > - 0 0 37 -2,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.212 36.3-101.3 -64.7 168.5 37.9 98.7 37.3 74 73 A R H > S+ 0 0 89 1,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.884 126.1 48.2 -61.2 -36.3 38.8 95.4 39.1 75 74 A E H > S+ 0 0 66 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.870 110.1 49.4 -71.9 -42.0 35.9 93.8 37.1 76 75 A E H > S+ 0 0 10 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.854 110.7 52.2 -65.0 -37.7 37.0 95.2 33.7 77 76 A Q H X S+ 0 0 80 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.893 107.1 53.6 -63.5 -42.1 40.5 94.0 34.5 78 77 A K H X S+ 0 0 148 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.947 112.7 40.8 -60.4 -51.6 39.2 90.5 35.2 79 78 A V H X S+ 0 0 27 -4,-1.9 4,-2.7 1,-0.2 5,-0.2 0.954 116.1 49.2 -64.2 -47.8 37.3 90.0 32.0 80 79 A T H X S+ 0 0 13 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.857 109.6 52.1 -62.7 -35.5 40.0 91.6 29.7 81 80 A E H X S+ 0 0 103 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.853 111.0 48.0 -68.2 -35.0 42.8 89.5 31.3 82 81 A R H X S+ 0 0 58 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.907 111.2 50.0 -69.0 -43.5 40.7 86.3 30.6 83 82 A X H X S+ 0 0 10 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.861 109.0 54.2 -60.8 -34.8 40.1 87.5 27.0 84 83 A S H X S+ 0 0 59 -4,-2.0 4,-2.8 -5,-0.2 5,-0.2 0.907 105.7 51.3 -65.2 -43.8 43.9 88.1 26.8 85 84 A E H X S+ 0 0 114 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.889 110.8 49.0 -58.6 -43.3 44.6 84.5 27.9 86 85 A I H X S+ 0 0 1 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.910 113.4 46.7 -63.1 -43.8 42.3 83.1 25.2 87 86 A L H X S+ 0 0 11 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.907 111.7 49.1 -67.6 -44.2 43.8 85.3 22.5 88 87 A Q H X S+ 0 0 89 -4,-2.8 4,-1.3 1,-0.2 -1,-0.2 0.882 110.8 51.6 -66.6 -34.5 47.4 84.5 23.4 89 88 A Q H X S+ 0 0 43 -4,-1.9 4,-0.5 -5,-0.2 -1,-0.2 0.923 110.4 48.8 -63.4 -45.5 46.6 80.7 23.4 90 89 A F H >< S+ 0 0 0 -4,-2.0 3,-1.3 1,-0.2 -2,-0.2 0.940 111.5 48.7 -59.3 -48.1 45.0 81.0 20.0 91 90 A K H 3< S+ 0 0 60 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.773 104.1 61.4 -64.1 -26.3 48.0 82.9 18.6 92 91 A S H 3< S+ 0 0 51 -4,-1.3 -1,-0.2 -5,-0.2 2,-0.2 0.603 92.6 82.0 -79.4 -11.7 50.5 80.3 20.0 93 92 A A << - 0 0 1 -3,-1.3 -88,-0.2 -4,-0.5 3,-0.1 -0.611 50.2-172.8 -94.5 153.4 49.0 77.4 18.0 94 93 A N S S+ 0 0 49 -90,-2.4 47,-2.1 1,-0.2 2,-0.4 0.399 77.6 49.7-121.4 -3.7 49.7 76.5 14.4 95 94 A T E -bc 5 141A 1 -91,-1.7 -89,-3.0 45,-0.2 2,-0.4 -0.999 69.1-167.8-131.4 134.7 47.0 73.8 14.0 96 95 A Y E -bc 6 142A 0 45,-2.9 47,-2.8 -2,-0.4 2,-0.4 -0.964 9.5-169.1-124.3 138.0 43.4 74.3 14.9 97 96 A V E -bc 7 143A 0 -91,-2.5 -89,-4.0 -2,-0.4 2,-0.5 -0.987 6.2-167.3-123.3 121.8 40.5 71.8 15.3 98 97 A I E -bc 8 144A 0 45,-2.6 47,-3.2 -2,-0.4 2,-0.5 -0.928 3.8-166.0-108.5 123.9 37.0 73.1 15.8 99 98 A V E +bc 9 145A 0 -91,-2.5 -89,-2.9 -2,-0.5 47,-0.2 -0.940 21.7 154.1-111.3 126.7 34.4 70.7 16.9 100 99 A L E - c 0 146A 0 45,-2.6 47,-2.1 -2,-0.5 2,-0.3 -0.998 40.2-135.2-152.8 147.8 30.7 71.6 16.5 101 100 A P E - c 0 147A 8 0, 0.0 2,-0.9 0, 0.0 47,-0.2 -0.727 34.6-121.6 -85.6 148.5 27.1 70.5 16.1 102 101 A L + 0 0 20 45,-2.4 2,-0.6 -2,-0.3 47,-0.4 -0.846 38.2 171.1 -95.2 103.7 25.1 72.4 13.6 103 102 A H B > S-E 106 0B 47 -2,-0.9 3,-0.6 3,-0.6 453,-0.1 -0.972 70.5 -12.4-111.4 117.1 22.0 73.9 15.4 104 103 A N T 3 S- 0 0 31 -2,-0.6 -1,-0.1 1,-0.2 507,-0.1 0.870 114.6 -70.2 61.3 41.5 20.0 76.3 13.3 105 104 A F T 3 S+ 0 0 24 1,-0.1 58,-0.9 -3,-0.1 2,-0.3 0.670 110.1 70.4 60.2 29.8 22.4 76.8 10.4 106 105 A N B < S-E 103 0B 2 -3,-0.6 -3,-0.6 57,-0.2 58,-0.2 -0.954 90.8 -66.9-160.6 170.7 25.1 78.9 12.1 107 106 A I - 0 0 4 -2,-0.3 -5,-0.1 56,-0.2 5,-0.1 -0.287 63.4 -91.2 -62.2 150.7 28.0 78.6 14.6 108 107 A P >> - 0 0 3 0, 0.0 4,-1.6 0, 0.0 3,-1.2 -0.343 37.9-112.6 -58.9 148.2 27.0 77.9 18.2 109 108 A S H 3> S+ 0 0 1 1,-0.3 4,-1.8 2,-0.2 5,-0.1 0.849 118.0 52.6 -55.6 -38.8 26.6 81.0 20.3 110 109 A K H 3> S+ 0 0 32 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.768 103.6 58.0 -69.5 -23.9 29.7 80.3 22.4 111 110 A L H <> S+ 0 0 0 -3,-1.2 4,-2.5 2,-0.2 -2,-0.2 0.882 104.3 51.6 -71.8 -37.0 31.7 79.9 19.2 112 111 A K H X S+ 0 0 6 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.921 108.3 51.4 -59.4 -44.0 30.7 83.4 18.3 113 112 A D H X S+ 0 0 4 -4,-1.8 4,-0.9 1,-0.2 -2,-0.2 0.906 109.4 51.2 -58.9 -41.8 31.9 84.6 21.8 114 113 A Y H >X S+ 0 0 0 -4,-1.9 4,-1.6 1,-0.2 3,-0.9 0.916 107.6 51.2 -60.7 -44.4 35.2 82.7 21.0 115 114 A X H 3X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.903 106.2 56.4 -57.7 -40.0 35.5 84.5 17.7 116 115 A D H 3< S+ 0 0 5 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.706 108.8 47.6 -65.3 -22.2 35.0 87.8 19.6 117 116 A N H << S+ 0 0 1 -4,-0.9 -1,-0.2 -3,-0.9 -2,-0.2 0.766 118.1 38.4 -85.3 -31.1 38.0 86.9 21.8 118 117 A I H < S+ 0 0 0 -4,-1.6 2,-1.2 -3,-0.2 -2,-0.2 0.648 97.1 76.9-102.5 -17.0 40.4 85.9 19.0 119 118 A X < + 0 0 5 -4,-2.4 2,-0.4 -5,-0.2 -1,-0.1 -0.734 64.8 154.1 -93.5 90.5 39.6 88.5 16.3 120 119 A I >>> - 0 0 42 -2,-1.2 4,-2.2 -3,-0.1 3,-2.0 -0.973 46.6-114.5-128.1 124.8 41.4 91.5 17.8 121 120 A A B 345S+f 125 0C 27 -2,-0.4 5,-0.3 1,-0.3 -2,-0.0 -0.274 102.5 15.0 -58.9 138.9 42.8 94.5 15.8 122 121 A R T 345S+ 0 0 215 3,-2.8 -1,-0.3 1,-0.1 4,-0.2 0.349 126.7 62.5 75.5 -5.7 46.6 94.7 16.0 123 122 A E T <45S- 0 0 63 -3,-2.0 -2,-0.2 2,-0.6 -1,-0.1 0.775 124.5 -1.8-112.3 -60.5 46.7 91.1 17.2 124 123 A T T <5S+ 0 0 0 -4,-2.2 11,-2.5 1,-0.3 12,-0.6 0.502 137.4 10.3-112.4 -10.7 45.2 88.7 14.7 125 124 A F E < -fG 121 134C 10 -5,-1.2 -3,-2.8 9,-0.3 -2,-0.6 -0.966 65.5-150.8-152.5 169.4 44.3 91.3 12.0 126 125 A K E - G 0 133C 85 7,-2.6 7,-2.3 -2,-0.3 2,-0.3 -0.993 17.9-118.6-143.3 152.8 44.9 95.0 11.4 127 126 A Y E - G 0 132C 156 -2,-0.3 5,-0.3 5,-0.2 2,-0.2 -0.625 30.4-175.3 -84.0 146.3 43.1 97.9 9.6 128 127 A T - 0 0 57 3,-3.2 -1,-0.0 -2,-0.3 5,-0.0 -0.570 44.8-102.4-119.4-169.8 44.7 99.6 6.7 129 128 A E S S+ 0 0 200 -2,-0.2 3,-0.1 1,-0.1 -2,-0.0 0.548 127.2 51.5 -87.3 -10.1 43.7 102.7 4.6 130 129 A T S S- 0 0 137 1,-0.1 2,-0.2 0, 0.0 -1,-0.1 0.842 126.2 -92.7 -86.5 -43.0 42.6 100.0 2.1 131 130 A G - 0 0 18 -5,-0.1 -3,-3.2 459,-0.0 2,-0.3 -0.725 69.0 -22.9 167.4-112.3 40.5 98.0 4.5 132 131 A S E -G 127 0C 31 -5,-0.3 2,-0.3 -2,-0.2 -5,-0.2 -0.965 44.7-175.9-133.7 149.0 41.5 95.0 6.6 133 132 A V E -G 126 0C 40 -7,-2.3 -7,-2.6 -2,-0.3 42,-0.1 -0.996 27.4-114.9-144.1 143.7 44.2 92.3 6.5 134 133 A G E -G 125 0C 5 40,-0.8 -9,-0.3 -2,-0.3 3,-0.2 -0.319 10.7-156.9 -70.4 155.3 45.0 89.2 8.6 135 134 A L S S+ 0 0 64 -11,-2.5 -10,-0.2 40,-0.2 41,-0.1 0.319 80.4 75.9-112.2 4.5 48.2 89.1 10.7 136 135 A L + 0 0 4 39,-2.3 2,-1.5 -12,-0.6 4,-0.4 -0.201 50.3 134.6-110.3 42.0 48.4 85.3 10.9 137 136 A K + 0 0 117 -3,-0.2 39,-0.1 1,-0.2 40,-0.1 -0.569 33.8 111.1 -91.0 73.1 49.6 84.5 7.3 138 137 A D S S- 0 0 91 -2,-1.5 -1,-0.2 38,-0.1 39,-0.1 -0.140 95.8 -79.9-143.6 40.5 52.2 81.9 8.4 139 138 A G S S+ 0 0 67 37,-0.3 -2,-0.1 1,-0.2 38,-0.1 0.767 70.1 162.1 70.9 30.0 51.1 78.5 7.2 140 139 A R - 0 0 25 -4,-0.4 39,-0.8 36,-0.2 2,-0.4 -0.383 26.1-140.8 -76.1 159.9 48.6 77.6 10.0 141 140 A R E -cd 95 179A 49 -47,-2.1 -45,-2.9 37,-0.1 2,-0.4 -0.968 12.0-164.3-128.2 142.1 46.1 74.8 9.5 142 141 A X E -cd 96 180A 0 37,-3.0 39,-2.0 -2,-0.4 2,-0.4 -0.987 4.1-172.1-129.7 133.9 42.5 74.4 10.4 143 142 A L E -cd 97 181A 0 -47,-2.8 -45,-2.6 -2,-0.4 2,-0.5 -0.989 8.6-161.0-120.8 125.8 40.2 71.3 10.6 144 143 A V E -cd 98 182A 0 37,-3.2 39,-3.3 -2,-0.4 2,-0.6 -0.921 3.0-166.1-106.3 127.4 36.5 71.6 11.2 145 144 A I E +cd 99 183A 0 -47,-3.2 -45,-2.6 -2,-0.5 2,-0.5 -0.941 17.7 178.6-110.8 109.5 34.5 68.6 12.4 146 145 A Q E -cd 100 184A 0 37,-2.5 39,-1.8 -2,-0.6 2,-0.4 -0.938 16.8-161.1-121.8 118.5 30.8 69.4 12.0 147 146 A A E +cd 101 185A 12 -47,-2.1 -45,-2.4 -2,-0.5 2,-0.3 -0.756 21.0 168.2 -92.1 140.7 27.8 67.1 12.8 148 147 A S - 0 0 5 37,-1.8 40,-2.3 -2,-0.4 39,-0.3 -0.998 41.7-136.5-151.1 148.9 24.5 67.9 11.2 149 148 A G S S+ 0 0 28 -47,-0.4 40,-1.8 -2,-0.3 41,-0.4 0.858 91.0 57.9 -70.5 -36.2 21.1 66.3 10.7 150 149 A G S S- 0 0 16 37,-0.2 37,-1.9 38,-0.1 2,-0.5 -0.384 87.8-112.1 -92.1 169.8 20.9 67.4 7.1 151 150 A I - 0 0 39 35,-0.2 3,-0.3 36,-0.1 7,-0.2 -0.904 26.5-177.0-106.5 130.9 23.1 66.8 4.2 152 151 A Y + 0 0 10 -2,-0.5 3,-0.4 1,-0.2 4,-0.1 0.411 65.4 76.3-110.8 0.6 25.0 69.8 2.8 153 152 A T S S+ 0 0 73 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.048 70.1 85.8-106.6 23.9 26.9 68.5 -0.2 154 153 A N S S- 0 0 99 -3,-0.3 -1,-0.2 2,-0.0 3,-0.1 0.301 94.5-121.9-103.6 5.5 24.0 68.3 -2.6 155 154 A D S S+ 0 0 139 -3,-0.4 2,-0.2 1,-0.2 -2,-0.1 0.946 74.7 111.0 47.2 58.5 24.2 71.9 -3.8 156 155 A D S >> S- 0 0 60 -4,-0.1 4,-1.8 0, 0.0 3,-0.7 -0.564 90.2 -52.5-135.0-160.6 20.7 72.7 -2.8 157 156 A W H 3> S+ 0 0 84 1,-0.3 4,-1.3 2,-0.2 5,-0.1 0.876 132.6 57.2 -51.4 -43.0 19.0 74.9 -0.1 158 157 A Y H 34 S+ 0 0 51 1,-0.2 3,-0.4 2,-0.2 -1,-0.3 0.890 105.5 49.8 -57.3 -41.0 21.1 73.2 2.6 159 158 A T H X4 S+ 0 0 27 -3,-0.7 3,-1.1 1,-0.2 -1,-0.2 0.910 109.1 53.8 -63.3 -39.6 24.4 74.2 0.9 160 159 A D H 3< S+ 0 0 100 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.718 113.1 41.6 -67.5 -25.3 23.1 77.8 0.6 161 160 A V T 3< S+ 0 0 4 -4,-1.3 2,-2.2 -3,-0.4 3,-0.3 0.172 74.5 116.9-110.3 17.9 22.3 78.1 4.4 162 161 A E <> + 0 0 2 -3,-1.1 4,-2.2 1,-0.2 3,-0.4 -0.362 30.7 155.4 -81.9 64.0 25.4 76.4 5.7 163 162 A Y H > + 0 0 21 -2,-2.2 4,-2.4 -58,-0.9 5,-0.3 0.673 60.9 67.2 -71.9 -17.8 26.5 79.6 7.5 164 163 A S H > S+ 0 0 0 -3,-0.3 4,-2.4 -58,-0.2 -1,-0.2 0.967 111.2 33.2 -58.9 -56.7 28.6 77.8 10.1 165 164 A H H > S+ 0 0 31 -3,-0.4 4,-3.1 2,-0.2 5,-0.3 0.920 119.2 52.6 -65.5 -47.9 31.1 76.6 7.4 166 165 A K H X S+ 0 0 62 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.941 114.7 42.0 -56.3 -48.6 30.8 79.7 5.2 167 166 A Y H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.957 116.5 46.5 -63.8 -53.7 31.5 82.0 8.2 168 167 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 5,-0.3 0.916 114.8 46.7 -57.9 -47.3 34.3 79.9 9.7 169 168 A K H X S+ 0 0 89 -4,-3.1 4,-2.4 1,-0.2 5,-0.2 0.948 114.7 47.7 -58.8 -48.8 36.1 79.4 6.3 170 169 A A H X S+ 0 0 14 -4,-2.3 4,-2.2 -5,-0.3 -2,-0.2 0.898 113.9 46.5 -57.3 -46.3 35.7 83.2 5.5 171 170 A X H X S+ 0 0 0 -4,-2.9 4,-2.1 2,-0.2 -1,-0.2 0.918 114.7 44.0 -68.8 -45.0 37.0 84.3 8.9 172 171 A F H X>S+ 0 0 0 -4,-2.4 5,-2.8 -5,-0.2 4,-1.2 0.892 112.4 52.8 -73.5 -33.8 40.0 82.1 9.1 173 172 A N H ><5S+ 0 0 50 -4,-2.4 3,-0.7 -5,-0.3 -1,-0.2 0.946 109.4 50.7 -57.7 -48.9 41.0 82.8 5.5 174 173 A F H 3<5S+ 0 0 20 -4,-2.2 -40,-0.8 1,-0.3 -2,-0.2 0.904 107.6 52.4 -54.5 -45.9 40.8 86.5 6.3 175 174 A L H 3<5S- 0 0 0 -4,-2.1 -39,-2.3 -41,-0.1 -1,-0.3 0.744 129.7 -97.0 -64.1 -25.3 43.1 86.0 9.4 176 175 A G T <<5S+ 0 0 4 -4,-1.2 2,-1.2 -3,-0.7 -37,-0.3 0.302 86.4 127.1 124.0 -3.1 45.6 84.2 7.1 177 176 A I < + 0 0 0 -5,-2.8 -1,-0.2 1,-0.2 -2,-0.1 -0.698 19.4 155.7 -88.2 93.4 44.6 80.6 7.8 178 177 A E + 0 0 135 -2,-1.2 2,-1.3 -38,-0.2 -1,-0.2 0.626 48.3 88.5 -96.9 -17.0 44.1 79.3 4.2 179 178 A D E +d 141 0A 69 -39,-0.8 -37,-3.0 -3,-0.2 2,-0.4 -0.709 63.7 157.7 -83.3 93.4 44.8 75.6 4.9 180 179 A Y E +d 142 0A 33 -2,-1.3 2,-0.4 -39,-0.2 -37,-0.2 -0.971 21.5 176.1-130.1 132.2 41.2 74.7 5.8 181 180 A Q E -d 143 0A 50 -39,-2.0 -37,-3.2 -2,-0.4 2,-0.5 -1.000 10.7-160.9-133.0 135.2 39.3 71.4 5.7 182 181 A I E -d 144 0A 22 -2,-0.4 2,-0.6 -39,-0.2 -37,-0.2 -0.966 2.7-161.2-113.1 130.4 35.8 70.6 6.9 183 182 A V E -d 145 0A 0 -39,-3.3 -37,-2.5 -2,-0.5 2,-0.8 -0.954 12.4-154.0-104.9 117.3 34.7 67.0 7.7 184 183 A R E -d 146 0A 54 -2,-0.6 2,-1.8 -39,-0.2 -37,-0.2 -0.838 14.9-169.6 -96.9 103.8 30.9 66.8 7.6 185 184 A A E +d 147 0A 2 -39,-1.8 -37,-1.8 -2,-0.8 3,-0.3 -0.650 45.0 165.3 -80.7 75.8 29.5 64.0 9.8 186 185 A Q + 0 0 32 -2,-1.8 -35,-0.2 -39,-0.2 -37,-0.2 -0.462 31.1 41.6-106.6 166.3 26.2 64.9 8.0 187 186 A G >> + 0 0 0 -37,-1.9 4,-3.4 -39,-0.3 3,-1.5 0.772 55.8 150.0 71.0 30.1 22.8 63.4 7.4 188 187 A T T 34 S+ 0 0 62 -40,-2.3 -39,-0.2 -38,-0.3 -38,-0.1 0.737 74.6 53.5 -63.8 -20.9 22.4 62.2 11.1 189 188 A A T 34 S+ 0 0 79 -40,-1.8 -1,-0.3 -41,-0.2 -39,-0.1 0.597 125.6 19.1 -86.0 -12.2 18.7 62.7 10.6 190 189 A V T <4 S+ 0 0 107 -3,-1.5 -2,-0.2 -41,-0.4 2,-0.2 0.625 107.1 71.2-134.4 -22.1 18.5 60.5 7.4 191 190 A L S < S- 0 0 78 -4,-3.4 -4,-0.0 -42,-0.2 3,-0.0 -0.529 91.8 -82.4 -99.2 166.9 21.4 58.1 7.0 192 191 A D >> - 0 0 90 -2,-0.2 4,-2.4 1,-0.1 3,-0.7 -0.564 38.9-135.3 -65.3 122.4 22.4 55.0 8.8 193 192 A P H 3> S+ 0 0 95 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.766 105.3 53.2 -55.2 -29.4 24.2 56.2 12.0 194 193 A T H 3> S+ 0 0 85 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.885 108.8 49.5 -71.2 -38.2 27.0 53.5 11.4 195 194 A E H <> S+ 0 0 108 -3,-0.7 4,-2.6 2,-0.2 5,-0.3 0.939 110.9 50.0 -63.9 -48.2 27.5 54.8 7.8 196 195 A V H X S+ 0 0 8 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.961 115.0 43.3 -51.3 -56.8 27.7 58.4 9.1 197 196 A L H X S+ 0 0 28 -4,-2.2 4,-2.9 1,-0.2 -2,-0.2 0.921 114.3 49.1 -58.9 -48.0 30.3 57.4 11.7 198 197 A Q H X S+ 0 0 104 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.907 112.5 47.4 -62.5 -41.6 32.4 55.2 9.5 199 198 A N H X S+ 0 0 103 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.944 114.6 46.5 -64.7 -46.6 32.5 57.7 6.7 200 199 A A H X S+ 0 0 2 -4,-2.5 4,-2.5 -5,-0.3 5,-0.2 0.889 109.7 55.4 -58.8 -44.3 33.5 60.5 9.1 201 200 A Y H X S+ 0 0 35 -4,-2.9 4,-1.9 -5,-0.2 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