==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 04-MAR-11 3QZ3 . COMPND 2 MOLECULE: FERRITIN; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE O1 BIOVAR EL TOR; . AUTHOR K.TAN,R.MULLIGAN,J.HASSEMAN,W.F.ANDERSON,A.JOACHIMIAK,CENTER . 492 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22843.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 405 82.3 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 . 2 0.4 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 . 13 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 358 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 2 1 0 0 0 0 0 0 0 0 0 0 2 4 0 6 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 . 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 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 6 A F 0 0 120 0, 0.0 65,-0.1 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 -33.0 -50.3 -19.4 -24.0 2 7 A X + 0 0 42 63,-0.7 2,-0.4 2,-0.1 114,-0.1 0.883 360.0 49.5 -66.8 -38.6 -48.2 -16.2 -24.0 3 8 A L S S- 0 0 9 62,-0.3 2,-0.1 59,-0.1 -1,-0.0 -0.819 90.5-121.0-100.7 140.6 -47.4 -16.7 -27.7 4 9 A S > - 0 0 62 -2,-0.4 4,-2.3 1,-0.1 5,-0.2 -0.464 28.0-116.4 -69.2 151.4 -50.0 -17.5 -30.3 5 10 A Q H > S+ 0 0 153 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.880 118.3 54.0 -56.8 -38.0 -49.3 -20.8 -32.1 6 11 A A H > S+ 0 0 51 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.883 107.9 50.3 -64.4 -35.7 -48.8 -18.9 -35.3 7 12 A X H > S+ 0 0 2 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.907 105.7 54.8 -70.2 -41.5 -46.2 -16.7 -33.6 8 13 A V H X S+ 0 0 10 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.928 109.3 49.8 -55.3 -43.9 -44.3 -19.7 -32.2 9 14 A E H X S+ 0 0 131 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.890 110.6 48.1 -62.7 -41.9 -44.1 -21.0 -35.8 10 15 A H H X S+ 0 0 64 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.904 113.9 47.4 -65.3 -40.3 -42.8 -17.6 -37.2 11 16 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.908 110.8 51.1 -69.5 -40.1 -40.2 -17.5 -34.4 12 17 A N H X S+ 0 0 23 -4,-2.8 4,-2.0 -5,-0.2 -1,-0.2 0.870 108.6 52.7 -63.3 -37.0 -39.1 -21.1 -35.0 13 18 A E H X S+ 0 0 118 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.912 109.8 47.8 -63.8 -42.0 -38.8 -20.3 -38.7 14 19 A Q H X S+ 0 0 4 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.894 107.9 56.5 -66.4 -37.8 -36.5 -17.3 -37.9 15 20 A I H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.915 109.3 45.1 -57.9 -46.0 -34.5 -19.5 -35.5 16 21 A N H X S+ 0 0 47 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.872 112.5 52.3 -66.2 -38.7 -33.8 -22.0 -38.3 17 22 A L H X S+ 0 0 28 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.924 109.1 48.8 -60.5 -47.4 -32.9 -19.1 -40.7 18 23 A E H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.868 111.1 51.7 -61.0 -38.6 -30.5 -17.7 -38.2 19 24 A F H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.953 111.1 45.8 -64.8 -50.7 -28.9 -21.1 -37.8 20 25 A F H X S+ 0 0 43 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.910 111.0 54.7 -57.3 -43.0 -28.4 -21.6 -41.5 21 26 A S H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.924 106.5 50.4 -57.0 -49.3 -27.1 -18.0 -41.7 22 27 A S H X S+ 0 0 6 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.926 112.4 48.0 -52.4 -46.5 -24.4 -18.8 -39.1 23 28 A N H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.854 108.7 53.3 -67.9 -35.2 -23.4 -21.9 -41.0 24 29 A L H X S+ 0 0 15 -4,-2.5 4,-2.8 2,-0.2 -1,-0.2 0.946 110.6 47.1 -62.5 -47.5 -23.3 -20.1 -44.3 25 30 A Y H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.902 112.4 49.9 -62.5 -40.0 -20.9 -17.5 -42.8 26 31 A L H X S+ 0 0 8 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.935 111.4 47.9 -64.1 -45.2 -18.8 -20.2 -41.3 27 32 A Q H X S+ 0 0 1 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.909 111.4 51.6 -61.6 -41.6 -18.6 -22.1 -44.6 28 33 A X H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.904 105.3 55.2 -59.5 -42.7 -17.7 -18.8 -46.3 29 34 A S H X S+ 0 0 1 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.891 105.3 53.1 -59.8 -38.1 -14.9 -18.2 -43.8 30 35 A A H X S+ 0 0 1 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.865 107.3 51.5 -65.2 -35.4 -13.5 -21.6 -44.7 31 36 A W H X S+ 0 0 12 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.955 110.1 48.6 -64.3 -49.1 -13.5 -20.6 -48.4 32 37 A C H <>S+ 0 0 0 -4,-2.4 5,-3.3 1,-0.2 4,-0.2 0.902 112.6 48.1 -56.1 -44.7 -11.6 -17.4 -47.6 33 38 A E H ><5S+ 0 0 44 -4,-2.5 3,-1.6 1,-0.2 -1,-0.2 0.933 110.0 52.6 -61.2 -46.0 -9.1 -19.3 -45.5 34 39 A D H 3<5S+ 0 0 67 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.819 110.7 47.7 -58.4 -32.0 -8.7 -21.8 -48.3 35 40 A K T 3<5S- 0 0 112 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.331 123.8-102.1 -98.2 7.2 -8.0 -19.0 -50.8 36 41 A G T < 5S+ 0 0 52 -3,-1.6 2,-1.0 -4,-0.2 -3,-0.2 0.582 82.5 127.9 87.0 14.3 -5.5 -17.3 -48.5 37 42 A F >< + 0 0 40 -5,-3.3 4,-2.2 -6,-0.2 -1,-0.1 -0.668 21.9 162.6-100.7 77.0 -7.7 -14.5 -47.2 38 43 A D H > S+ 0 0 78 -2,-1.0 4,-2.8 2,-0.2 5,-0.2 0.793 72.4 55.4 -66.3 -33.2 -7.2 -15.0 -43.5 39 44 A G H > S+ 0 0 2 2,-0.2 4,-2.3 -3,-0.2 -1,-0.2 0.948 110.6 44.6 -64.1 -50.1 -8.4 -11.5 -42.6 40 45 A A H > S+ 0 0 0 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.902 113.7 52.4 -56.9 -42.3 -11.7 -12.2 -44.4 41 46 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.930 109.5 46.9 -61.6 -49.8 -11.8 -15.6 -42.7 42 47 A E H X S+ 0 0 66 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.882 114.1 50.1 -59.2 -39.1 -11.4 -14.2 -39.2 43 48 A F H X S+ 0 0 10 -4,-2.3 4,-1.8 -5,-0.2 -2,-0.2 0.950 113.9 42.1 -65.6 -49.1 -14.0 -11.7 -40.0 44 49 A L H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.847 110.8 56.9 -69.3 -34.6 -16.6 -14.1 -41.3 45 50 A R H X S+ 0 0 75 -4,-2.6 4,-1.8 -5,-0.2 -1,-0.2 0.909 109.6 45.4 -61.5 -43.2 -15.8 -16.6 -38.5 46 51 A A H X S+ 0 0 36 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.856 111.2 53.3 -69.0 -34.7 -16.6 -14.0 -35.9 47 52 A H H X S+ 0 0 4 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.885 106.5 52.3 -68.2 -37.1 -19.7 -13.0 -37.8 48 53 A A H X S+ 0 0 5 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.889 108.9 51.2 -61.2 -43.0 -20.9 -16.7 -37.8 49 54 A V H X S+ 0 0 68 -4,-1.8 4,-1.5 2,-0.2 -2,-0.2 0.930 110.3 48.1 -60.7 -47.0 -20.4 -16.7 -34.0 50 55 A E H X S+ 0 0 95 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.898 109.3 52.5 -64.1 -39.7 -22.5 -13.6 -33.6 51 56 A E H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.846 105.6 55.5 -64.2 -32.1 -25.3 -14.9 -35.8 52 57 A X H X S+ 0 0 35 -4,-1.6 4,-2.7 1,-0.2 -1,-0.2 0.859 105.8 52.2 -68.7 -31.5 -25.4 -18.0 -33.7 53 58 A Q H X S+ 0 0 116 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.845 106.3 53.2 -70.5 -36.0 -25.9 -15.8 -30.7 54 59 A H H X S+ 0 0 7 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.931 111.4 46.2 -59.5 -47.2 -28.8 -14.1 -32.5 55 60 A X H >X S+ 0 0 4 -4,-2.2 4,-2.7 1,-0.2 3,-0.6 0.974 112.0 50.9 -63.1 -46.0 -30.3 -17.5 -33.0 56 61 A Q H 3X S+ 0 0 59 -4,-2.7 4,-2.7 1,-0.3 -1,-0.2 0.850 106.1 55.3 -56.5 -38.9 -29.7 -18.5 -29.4 57 62 A R H 3X S+ 0 0 110 -4,-2.1 4,-1.9 2,-0.2 -1,-0.3 0.860 111.2 44.3 -65.9 -34.8 -31.3 -15.3 -28.2 58 63 A L H <>S+ 0 0 0 -4,-2.9 5,-1.4 1,-0.2 3,-0.8 0.928 111.7 46.7 -54.4 -50.6 -39.3 -18.8 -27.2 63 68 A S H ><5S+ 0 0 14 -4,-2.1 3,-2.0 1,-0.2 -1,-0.2 0.885 106.7 58.8 -56.0 -42.3 -38.7 -21.1 -24.3 64 69 A E H 3<5S+ 0 0 40 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.758 99.1 58.0 -65.0 -22.9 -39.2 -18.4 -21.8 65 70 A T T <<5S- 0 0 10 -4,-1.3 -63,-0.7 -3,-0.8 -62,-0.3 0.557 122.1-107.3 -79.5 -7.4 -42.7 -17.8 -23.2 66 71 A G T < 5S+ 0 0 46 -3,-2.0 -3,-0.2 1,-0.4 -2,-0.1 0.415 85.7 116.2 92.4 0.2 -43.5 -21.4 -22.3 67 72 A A < - 0 0 18 -5,-1.4 -1,-0.4 -66,-0.0 -2,-0.1 -0.385 69.5-110.3 -90.0 176.3 -43.5 -22.5 -25.9 68 73 A L - 0 0 34 -2,-0.1 2,-0.2 -3,-0.1 -56,-0.1 -0.921 20.9-145.1-115.5 111.6 -41.0 -25.0 -27.4 69 74 A P - 0 0 0 0, 0.0 2,-0.4 0, 0.0 290,-0.1 -0.532 20.0-158.0 -72.4 147.5 -38.4 -23.8 -29.8 70 75 A I - 0 0 52 -2,-0.2 2,-0.5 289,-0.0 -54,-0.2 -0.974 12.2-155.1-136.9 118.8 -37.7 -26.3 -32.5 71 76 A L - 0 0 1 -2,-0.4 2,-0.1 281,-0.1 3,-0.1 -0.785 17.3-169.8 -86.4 129.5 -34.6 -26.7 -34.7 72 77 A G - 0 0 26 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 -0.051 47.1 -50.3 -89.9-155.4 -35.3 -28.5 -38.0 73 78 A A - 0 0 60 332,-0.2 2,-0.6 -2,-0.1 331,-0.2 -0.651 54.9-133.9 -77.2 135.8 -32.7 -29.7 -40.4 74 79 A I B -A 403 0A 1 329,-2.2 329,-2.1 -2,-0.3 -57,-0.1 -0.863 24.1-124.5 -93.9 122.7 -30.1 -27.1 -41.3 75 80 A A - 0 0 56 -2,-0.6 328,-0.1 327,-0.2 -52,-0.1 -0.210 28.9 -97.9 -60.2 152.9 -29.5 -27.0 -45.0 76 81 A A - 0 0 55 326,-0.1 326,-0.2 324,-0.1 -1,-0.1 -0.628 41.6-131.0 -71.7 118.5 -25.9 -27.4 -46.4 77 82 A P - 0 0 7 0, 0.0 324,-0.3 0, 0.0 323,-0.1 -0.414 30.6 -93.0 -67.9 149.1 -24.5 -23.9 -47.1 78 83 A R - 0 0 102 1,-0.1 3,-0.1 -2,-0.1 -51,-0.0 -0.280 40.4-176.3 -52.4 143.7 -22.9 -23.3 -50.5 79 84 A H + 0 0 78 1,-0.1 2,-0.6 -3,-0.1 -1,-0.1 0.486 56.6 78.2-127.6 -9.6 -19.1 -23.9 -50.3 80 85 A D + 0 0 118 -49,-0.0 2,-0.3 2,-0.0 -1,-0.1 -0.912 55.8 173.5-107.0 117.8 -17.9 -22.9 -53.7 81 86 A F - 0 0 5 -2,-0.6 3,-0.1 1,-0.1 -2,-0.0 -0.883 32.1-138.5-120.8 156.2 -17.5 -19.2 -54.4 82 87 A A S S- 0 0 77 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.812 77.0 -17.9 -80.9 -33.6 -16.0 -17.4 -57.5 83 88 A S > - 0 0 38 1,-0.1 4,-2.0 0, 0.0 -1,-0.2 -0.982 65.0 -96.7-164.8 167.4 -14.1 -14.7 -55.6 84 89 A L H > S+ 0 0 2 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.913 122.4 54.9 -60.2 -42.2 -13.7 -12.8 -52.4 85 90 A G H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.882 106.7 49.8 -60.8 -40.9 -15.9 -10.0 -53.9 86 91 A E H > S+ 0 0 51 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.885 106.3 57.2 -65.0 -38.9 -18.7 -12.5 -54.6 87 92 A V H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.939 112.1 40.5 -55.7 -47.2 -18.4 -13.8 -51.0 88 93 A F H X S+ 0 0 3 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.789 112.5 54.1 -79.7 -25.1 -19.1 -10.4 -49.6 89 94 A R H X S+ 0 0 97 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.899 110.8 47.5 -67.6 -42.2 -21.7 -9.5 -52.2 90 95 A E H X S+ 0 0 64 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.891 111.1 51.9 -63.6 -39.2 -23.6 -12.7 -51.2 91 96 A T H X S+ 0 0 0 -4,-2.1 4,-2.7 -5,-0.2 -2,-0.2 0.933 109.4 49.1 -63.7 -44.5 -23.1 -11.8 -47.5 92 97 A Y H X S+ 0 0 41 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.925 112.8 47.0 -60.5 -47.0 -24.6 -8.4 -48.1 93 98 A Q H X S+ 0 0 115 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.903 112.2 51.2 -59.1 -43.2 -27.6 -9.8 -49.9 94 99 A H H X S+ 0 0 21 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.905 107.8 51.7 -64.6 -39.8 -28.1 -12.4 -47.2 95 100 A E H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.846 107.0 53.8 -64.6 -34.4 -28.0 -9.7 -44.5 96 101 A Q H X S+ 0 0 78 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.880 106.9 52.2 -66.4 -36.3 -30.7 -7.8 -46.4 97 102 A K H X S+ 0 0 111 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.931 109.0 49.5 -64.3 -43.5 -32.8 -10.9 -46.4 98 103 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.905 110.3 50.6 -60.0 -43.4 -32.4 -11.2 -42.6 99 104 A T H X S+ 0 0 30 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.922 110.4 49.3 -61.9 -45.7 -33.4 -7.6 -42.2 100 105 A Q H X S+ 0 0 108 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.913 111.9 49.3 -59.2 -42.9 -36.5 -8.1 -44.3 101 106 A Q H X S+ 0 0 45 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.892 110.4 49.3 -65.1 -42.0 -37.4 -11.2 -42.3 102 107 A I H X S+ 0 0 1 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.885 111.2 51.1 -64.6 -40.3 -36.9 -9.5 -38.9 103 108 A N H X S+ 0 0 95 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.910 109.7 47.9 -64.5 -42.6 -39.1 -6.6 -40.1 104 109 A K H X S+ 0 0 105 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.907 111.4 52.9 -62.7 -40.3 -41.9 -9.0 -41.3 105 110 A L H X S+ 0 0 10 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.942 108.9 48.5 -59.5 -48.3 -41.6 -10.6 -37.9 106 111 A A H X S+ 0 0 7 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.894 110.9 51.1 -58.3 -41.7 -42.0 -7.3 -36.1 107 112 A H H X S+ 0 0 122 -4,-2.2 4,-3.1 1,-0.2 5,-0.2 0.916 110.4 48.8 -64.8 -41.4 -45.0 -6.4 -38.2 108 113 A V H X S+ 0 0 43 -4,-2.5 4,-1.3 2,-0.2 6,-0.3 0.922 110.1 50.8 -64.7 -45.0 -46.7 -9.7 -37.4 109 114 A A H <>S+ 0 0 0 -4,-2.6 5,-2.8 1,-0.2 3,-0.2 0.935 115.7 44.0 -57.9 -43.5 -46.0 -9.3 -33.7 110 115 A F H ><5S+ 0 0 44 -4,-2.4 3,-2.8 1,-0.2 -2,-0.2 0.961 110.1 50.6 -67.5 -52.4 -47.5 -5.9 -33.9 111 116 A T H 3<5S+ 0 0 71 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.691 113.5 48.8 -65.0 -15.2 -50.6 -6.6 -36.0 112 117 A S T 3<5S- 0 0 58 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.307 115.4-117.9-103.1 9.4 -51.4 -9.4 -33.7 113 118 A Q T < 5 + 0 0 96 -3,-2.8 2,-1.6 1,-0.2 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174 14 B E H X S+ 0 0 116 -4,-1.7 4,-2.2 -5,-0.2 -2,-0.2 0.893 110.9 50.0 -62.1 -40.5 -58.4 7.0 -16.3 175 15 B H H X S+ 0 0 78 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.925 114.4 44.4 -63.2 -43.0 -56.8 3.8 -17.8 176 16 B L H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.918 111.9 52.3 -69.8 -43.5 -53.5 4.5 -16.0 177 17 B N H X S+ 0 0 23 -4,-3.1 4,-2.1 -5,-0.2 60,-0.2 0.879 108.9 50.8 -59.1 -38.7 -55.3 5.4 -12.7 178 18 B E H X S+ 0 0 113 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.908 110.4 49.0 -66.3 -39.9 -57.2 2.1 -12.9 179 19 B Q H X S+ 0 0 2 -4,-2.0 4,-2.8 2,-0.2 5,-0.2 0.893 106.8 56.3 -66.4 -38.5 -54.0 0.2 -13.4 180 20 B I H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.950 110.0 46.1 -54.8 -47.3 -52.4 2.1 -10.5 181 21 B N H X S+ 0 0 32 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.903 111.6 50.8 -62.4 -43.5 -55.3 0.8 -8.4 182 22 B L H X S+ 0 0 16 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.910 110.1 49.9 -60.2 -44.6 -55.0 -2.8 -9.8 183 23 B E H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.878 110.0 51.4 -62.5 -39.3 -51.3 -2.8 -9.0 184 24 B F H X S+ 0 0 38 -4,-1.9 4,-2.3 -5,-0.2 -2,-0.2 0.953 112.5 44.5 -62.8 -50.4 -52.0 -1.6 -5.4 185 25 B F H X S+ 0 0 50 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.911 110.7 55.4 -60.6 -41.7 -54.5 -4.4 -4.9 186 26 B S H X S+ 0 0 0 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.915 107.4 50.2 -56.2 -44.5 -52.2 -6.9 -6.5 187 27 B S H X S+ 0 0 6 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.951 112.3 46.2 -59.0 -50.2 -49.5 -5.9 -4.0 188 28 B N H X S+ 0 0 47 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.846 108.7 56.3 -62.2 -36.8 -51.9 -6.3 -1.0 189 29 B L H X S+ 0 0 15 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.963 109.9 45.3 -58.5 -49.7 -53.1 -9.7 -2.4 190 30 B Y H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.873 112.7 50.9 -64.4 -38.0 -49.5 -11.0 -2.4 191 31 B L H X S+ 0 0 89 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.928 111.2 48.1 -62.9 -44.9 -48.9 -9.6 1.1 192 32 B Q H X S+ 0 0 72 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.915 111.7 50.1 -61.9 -43.6 -52.1 -11.2 2.4 193 33 B X H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.869 105.0 57.5 -61.1 -38.2 -51.1 -14.5 0.8 194 34 B S H X S+ 0 0 3 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.889 105.8 50.9 -62.4 -35.7 -47.6 -14.3 2.4 195 35 B A H X S+ 0 0 48 -4,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.887 107.3 51.8 -69.6 -39.3 -49.3 -14.1 5.8 196 36 B W H X S+ 0 0 23 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.967 111.0 50.3 -56.8 -49.4 -51.4 -17.2 5.0 197 37 B C H <>S+ 0 0 0 -4,-2.6 5,-3.0 1,-0.2 4,-0.5 0.931 111.6 45.1 -55.1 -53.4 -48.2 -18.9 4.1 198 38 B E H ><5S+ 0 0 95 -4,-2.5 3,-0.8 1,-0.2 -1,-0.2 0.848 110.8 55.9 -58.8 -36.5 -46.4 -17.9 7.3 199 39 B D H 3<5S+ 0 0 122 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.855 109.9 45.0 -64.6 -34.8 -49.5 -18.9 9.2 200 40 B K T 3<5S- 0 0 115 -4,-2.0 -1,-0.2 -3,-0.3 -2,-0.2 0.396 124.6-102.2 -91.8 2.1 -49.4 -22.4 7.7 201 41 B G T < 5S+ 0 0 51 -3,-0.8 2,-1.0 -4,-0.5 -3,-0.2 0.603 81.3 130.4 90.6 14.2 -45.6 -22.7 8.3 202 42 B F >< + 0 0 36 -5,-3.0 4,-2.4 -6,-0.2 -1,-0.1 -0.647 19.8 161.5-100.1 78.1 -44.4 -22.0 4.8 203 43 B D H > S+ 0 0 90 -2,-1.0 4,-2.8 2,-0.2 5,-0.2 0.815 72.3 55.9 -68.5 -35.8 -41.8 -19.4 5.5 204 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B V H X S+ 0 0 80 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.954 110.0 51.9 -62.8 -48.9 -42.8 -5.1 -2.5 215 55 B E H X S+ 0 0 57 -4,-2.8 4,-1.7 1,-0.2 3,-0.4 0.925 110.6 48.8 -51.8 -46.3 -41.9 -5.5 -6.2 216 56 B E H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.3 -1,-0.2 0.860 105.1 56.8 -66.9 -36.4 -45.5 -5.0 -7.1 217 57 B X H X S+ 0 0 59 -4,-2.1 4,-2.4 1,-0.2 -1,-0.3 0.847 106.5 52.6 -60.7 -32.2 -45.8 -1.9 -4.9 218 58 B Q H X S+ 0 0 106 -4,-1.7 4,-2.5 -3,-0.4 -2,-0.2 0.882 104.5 52.8 -71.2 -40.4 -42.8 -0.6 -7.0 219 59 B H H X S+ 0 0 0 -4,-1.7 4,-1.6 2,-0.2 -1,-0.2 0.885 110.8 50.4 -55.8 -41.2 -44.7 -1.2 -10.3 220 60 B X H X S+ 0 0 10 -4,-1.9 4,-2.4 1,-0.2 3,-0.3 0.969 110.4 47.7 -61.0 -54.4 -47.5 0.8 -8.7 221 61 B Q H X S+ 0 0 92 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.861 107.1 56.4 -56.3 -43.0 -45.2 3.7 -7.8 222 62 B R H X S+ 0 0 113 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.908 111.7 42.6 -57.8 -43.4 -43.5 3.8 -11.2 223 63 B L H X S+ 0 0 0 -4,-1.6 4,-2.7 -3,-0.3 -2,-0.2 0.898 112.0 54.3 -69.7 -43.5 -46.9 4.3 -12.9 224 64 B F 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-1,-0.2 0.909 110.3 49.1 -68.0 -41.7 -52.3 -21.1 -8.8 255 95 B E H X S+ 0 0 73 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.876 111.1 50.0 -62.5 -39.0 -54.2 -17.9 -7.8 256 96 B T H X S+ 0 0 0 -4,-1.7 4,-3.2 -5,-0.3 5,-0.2 0.946 110.2 48.3 -67.9 -47.9 -51.0 -15.9 -8.1 257 97 B Y H X S+ 0 0 30 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.915 114.1 48.0 -55.5 -45.6 -50.2 -17.3 -11.6 258 98 B Q H X S+ 0 0 114 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.914 112.7 49.1 -60.7 -43.4 -53.8 -16.6 -12.6 259 99 B H H X S+ 0 0 24 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.919 107.8 53.0 -65.0 -42.3 -53.5 -13.1 -11.2 260 100 B E H X S+ 0 0 0 -4,-3.2 4,-2.3 1,-0.2 -1,-0.2 0.854 106.6 54.1 -61.2 -33.9 -50.2 -12.4 -12.9 261 101 B Q H X S+ 0 0 56 -4,-1.7 4,-2.1 -5,-0.2 -1,-0.2 0.869 106.3 51.9 -68.7 -35.8 -51.9 -13.4 -16.2 262 102 B K H X S+ 0 0 104 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.885 109.9 48.9 -64.3 -40.0 -54.6 -10.9 -15.6 263 103 B I H X S+ 0 0 0 -4,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.920 109.5 52.4 -67.3 -42.2 -52.0 -8.2 -15.0 264 104 B T H X S+ 0 0 13 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A H <>S+ 0 0 0 -4,-2.7 5,-2.7 2,-0.2 4,-0.2 0.952 113.5 43.8 -59.1 -50.9 -51.8 3.9 -26.0 275 115 B F H ><5S+ 0 0 57 -4,-2.6 3,-2.4 1,-0.2 -2,-0.2 0.949 112.6 51.5 -58.4 -51.3 -50.7 2.9 -29.5 276 116 B T H 3<5S+ 0 0 82 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.802 109.3 52.0 -55.1 -32.2 -54.2 3.3 -30.9 277 117 B S T 3<5S- 0 0 61 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.449 112.6-121.6 -81.5 -3.3 -54.3 6.8 -29.4 278 118 B Q T < 5 + 0 0 146 -3,-2.4 2,-1.5 -4,-0.2 3,-0.2 0.786 64.2 148.5 55.7 29.0 -51.0 7.6 -31.1 279 119 B D >< + 0 0 29 -5,-2.7 4,-2.2 -6,-0.2 -1,-0.2 -0.643 14.8 168.7 -86.8 77.5 -49.8 8.2 -27.5 280 120 B Y H > + 0 0 133 -2,-1.5 4,-2.8 1,-0.2 -1,-0.2 0.839 69.2 60.2 -66.4 -29.7 -46.2 7.1 -28.4 281 121 B S H > S+ 0 0 74 -3,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.952 109.0 40.3 -58.5 -54.4 -44.9 8.4 -25.1 282 122 B T H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.883 113.8 54.5 -67.4 -38.0 -47.1 6.2 -22.9 283 123 B F H X S+ 0 0 24 -4,-2.2 4,-0.7 2,-0.2 -2,-0.2 0.961 109.9 47.8 -54.9 -53.0 -46.6 3.3 -25.2 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-11.7 -19.6 295 135 B E H X S+ 0 0 92 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.947 111.6 54.1 -57.5 -52.6 -40.2 -12.4 -16.7 296 136 B E H X S+ 0 0 8 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.856 106.7 49.6 -54.8 -43.4 -43.0 -12.8 -14.2 297 137 B E H X S+ 0 0 16 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.889 109.1 50.9 -70.9 -38.4 -44.9 -15.5 -16.0 298 138 B K H X S+ 0 0 84 -4,-1.5 4,-1.6 -5,-0.2 -1,-0.2 0.937 112.4 50.1 -57.4 -46.3 -41.9 -17.6 -16.6 299 139 B L H X S+ 0 0 56 -4,-2.2 4,-1.0 1,-0.2 -2,-0.2 0.920 115.0 40.3 -58.4 -47.9 -41.2 -17.4 -12.9 300 140 B F H X S+ 0 0 1 -4,-2.4 4,-1.8 1,-0.2 3,-0.2 0.857 111.7 54.1 -78.9 -33.2 -44.7 -18.3 -11.8 301 141 B K H X S+ 0 0 85 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.839 103.7 60.1 -63.7 -33.6 -45.3 -21.1 -14.3 302 142 B G H X S+ 0 0 22 -4,-1.6 4,-1.9 -5,-0.3 -1,-0.2 0.871 104.1 49.5 -61.6 -36.7 -42.0 -22.5 -13.0 303 143 B I H X S+ 0 0 3 -4,-1.0 4,-1.9 2,-0.2 -2,-0.2 0.894 109.6 49.5 -72.9 -39.5 -43.6 -22.8 -9.6 304 144 B L H X S+ 0 0 29 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.893 108.5 54.8 -63.3 -38.8 -46.7 -24.5 -10.8 305 145 B D H X S+ 0 0 41 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.935 107.1 50.2 -59.1 -46.6 -44.5 -26.9 -12.8 306 146 B K H X S+ 0 0 48 -4,-1.9 4,-2.7 2,-0.2 5,-0.3 0.877 109.9 50.0 -57.9 -40.6 -42.7 -27.8 -9.5 307 147 B L H X S+ 0 0 6 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.899 112.0 49.2 -64.7 -40.4 -46.0 -28.4 -7.7 308 148 B E H < S+ 0 0 161 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.920 114.1 45.3 -61.7 -47.2 -47.0 -30.6 -10.6 309 149 B L H < S+ 0 0 43 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.957 123.9 30.1 -62.7 -53.3 -43.7 -32.6 -10.5 310 150 B V H < S- 0 0 7 -4,-2.7 3,-0.3 1,-0.2 -2,-0.2 0.749 99.7-135.2 -86.2 -26.8 -43.5 -33.1 -6.8 311 151 B G < - 0 0 25 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.1 -0.518 25.2 -85.3 95.0-170.9 -47.1 -33.3 -5.7 312 152 B E S S+ 0 0 80 -2,-0.2 -1,-0.1 4,-0.1 -63,-0.1 0.095 77.5 123.0-134.1 22.2 -48.7 -31.6 -2.7 313 153 B D S > S- 0 0 70 -3,-0.3 4,-2.6 1,-0.1 5,-0.2 -0.297 79.6 -93.4 -72.5 169.5 -48.1 -34.0 0.2 314 154 B G H > S+ 0 0 57 1,-0.2 4,-2.1 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Y H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.869 114.0 50.5 -66.1 -35.8 -28.3 -31.4 -26.7 355 31 C L H X S+ 0 0 10 -4,-2.2 4,-1.6 -5,-0.2 -2,-0.2 0.949 111.7 47.0 -66.5 -46.8 -29.6 -28.0 -27.4 356 32 C Q H X S+ 0 0 0 -4,-2.9 4,-1.5 1,-0.2 -2,-0.2 0.897 112.9 50.6 -61.0 -40.8 -33.0 -29.4 -28.5 357 33 C X H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.865 104.1 56.8 -63.5 -39.1 -33.0 -31.6 -25.4 358 34 C S H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.871 105.3 53.2 -61.8 -35.5 -32.3 -28.7 -23.1 359 35 C A H X S+ 0 0 1 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.876 107.9 49.2 -65.8 -39.9 -35.5 -27.1 -24.5 360 36 C W H X S+ 0 0 8 -4,-1.5 4,-1.6 2,-0.2 6,-0.2 0.938 111.0 51.3 -64.9 -42.3 -37.6 -30.1 -23.8 361 37 C C H <>S+ 0 0 0 -4,-2.5 5,-3.0 1,-0.2 3,-0.4 0.934 112.0 45.1 -60.2 -46.8 -36.2 -30.2 -20.3 362 38 C E H ><5S+ 0 0 26 -4,-2.5 3,-1.1 1,-0.2 -1,-0.2 0.884 109.4 56.2 -63.8 -40.3 -37.0 -26.5 -19.7 363 39 C D H 3<5S+ 0 0 55 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.795 110.6 45.0 -60.5 -30.5 -40.4 -27.0 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