==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 30-JUN-10 3AK2 . COMPND 2 MOLECULE: SUPEROXIDE DISMUTASE [MN/FE]; . SOURCE 2 ORGANISM_SCIENTIFIC: AEROPYRUM PERNIX; . AUTHOR T.NAKAMURA,K.UEGAKI . 839 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27744.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 592 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 10.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 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 . 34 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 364 43.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 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 4 0 0 0 4 4 0 4 0 4 3 0 0 0 1 0 4 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 10 0 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 2 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 89 0, 0.0 2,-0.4 0, 0.0 313,-0.2 0.000 360.0 360.0 360.0 137.3 13.4 4.6 53.2 2 2 A V - 0 0 89 312,-3.0 3,-0.1 311,-0.1 315,-0.1 -0.977 360.0-107.3-122.1 135.1 17.2 4.1 52.8 3 3 A S - 0 0 53 -2,-0.4 3,-0.1 1,-0.1 45,-0.1 -0.340 48.8 -94.8 -60.3 138.4 19.4 6.5 50.9 4 4 A F - 0 0 20 43,-0.1 2,-0.5 311,-0.1 -1,-0.1 -0.117 35.7-106.8 -55.7 146.5 20.6 5.1 47.5 5 5 A K - 0 0 107 -3,-0.1 -1,-0.1 342,-0.1 2,-0.1 -0.678 42.9-124.8 -73.3 124.3 23.9 3.3 47.2 6 6 A R - 0 0 103 -2,-0.5 2,-0.2 1,-0.1 -1,-0.1 -0.424 14.2-119.6 -73.0 143.4 26.2 5.7 45.4 7 7 A Y - 0 0 8 33,-0.3 2,-0.3 -2,-0.1 -1,-0.1 -0.514 32.1-155.9 -72.6 150.6 28.0 4.7 42.2 8 8 A E - 0 0 134 -2,-0.2 29,-0.0 36,-0.0 -1,-0.0 -0.976 20.5-111.6-132.6 146.6 31.8 4.9 42.4 9 9 A L - 0 0 52 -2,-0.3 28,-0.1 28,-0.0 23,-0.0 -0.662 36.5-141.9 -73.5 117.9 34.6 5.4 39.9 10 10 A P - 0 0 36 0, 0.0 2,-0.1 0, 0.0 -1,-0.0 -0.484 17.8-111.8 -76.1 153.8 36.6 2.1 39.8 11 11 A P - 0 0 110 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.435 39.0 -99.6 -71.0 160.2 40.3 2.2 39.4 12 12 A L - 0 0 23 2,-0.2 4,-0.1 1,-0.1 68,-0.0 -0.435 23.9-123.7 -69.9 155.8 41.8 1.0 36.1 13 13 A P S S+ 0 0 80 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.435 94.6 21.1 -77.2 1.0 43.1 -2.6 36.1 14 14 A Y S S- 0 0 26 73,-0.1 -2,-0.2 5,-0.0 5,-0.1 -0.923 99.1 -74.4-157.6 168.1 46.5 -1.2 34.9 15 15 A N > - 0 0 125 -2,-0.3 3,-1.7 1,-0.1 4,-0.2 -0.271 48.2-104.1 -71.1 162.7 48.4 2.1 34.8 16 16 A Y T 3 S+ 0 0 50 1,-0.3 3,-0.4 2,-0.1 12,-0.3 0.791 121.4 44.4 -59.8 -31.4 47.5 4.9 32.4 17 17 A N T > S+ 0 0 77 1,-0.2 3,-1.3 2,-0.1 -1,-0.3 0.358 85.4 99.3 -93.0 6.8 50.4 4.2 30.0 18 18 A A T < S+ 0 0 24 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.628 76.4 55.4 -74.1 -14.2 49.9 0.4 30.1 19 19 A L T >> S+ 0 0 0 -3,-0.4 4,-1.5 4,-0.3 3,-0.9 0.325 89.9 160.9-101.4 7.0 48.0 0.2 26.7 20 20 A E T <4 + 0 0 84 -3,-1.3 4,-0.1 1,-0.3 -3,-0.0 -0.398 51.6 23.8 -67.1 148.3 50.7 2.0 24.7 21 21 A P T 34 S+ 0 0 89 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.997 126.7 49.5 -85.1 -0.1 51.4 2.2 21.9 22 22 A Y T <4 S+ 0 0 59 -3,-0.9 2,-0.4 1,-0.3 -2,-0.2 0.853 125.9 17.5 -72.8 -38.7 47.8 1.4 21.0 23 23 A I S < S- 0 0 2 -4,-1.5 -4,-0.3 -6,-0.1 -1,-0.3 -0.967 90.3-126.8-133.8 119.8 46.1 3.9 23.2 24 24 A I > - 0 0 45 -2,-0.4 4,-2.0 -3,-0.2 3,-0.5 -0.198 17.2-115.2 -70.3 154.9 48.3 6.7 24.6 25 25 A E H > S+ 0 0 92 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.849 111.7 58.0 -53.9 -42.9 48.6 7.6 28.3 26 26 A E H > S+ 0 0 80 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.888 107.8 47.3 -62.4 -39.5 47.0 11.1 27.9 27 27 A I H > S+ 0 0 2 -3,-0.5 4,-3.1 2,-0.2 5,-0.3 0.958 111.3 50.0 -62.8 -51.2 43.8 9.5 26.6 28 28 A M H X S+ 0 0 2 -4,-2.0 4,-2.0 -12,-0.3 5,-0.2 0.902 113.4 47.2 -56.1 -42.5 43.6 6.9 29.3 29 29 A K H X S+ 0 0 86 -4,-2.6 4,-2.8 2,-0.2 5,-0.4 0.949 117.0 40.0 -66.1 -52.4 44.1 9.5 32.0 30 30 A L H X>S+ 0 0 21 -4,-2.4 4,-2.3 1,-0.2 5,-1.7 0.898 114.5 55.2 -61.6 -40.5 41.6 12.0 30.7 31 31 A H H <>S+ 0 0 3 -4,-3.1 5,-2.8 -5,-0.3 -1,-0.2 0.900 118.4 32.5 -62.2 -42.0 39.1 9.3 29.8 32 32 A H H <>S+ 0 0 14 -4,-2.0 5,-1.4 -5,-0.3 -2,-0.2 0.949 125.8 38.8 -78.9 -54.1 39.1 7.8 33.3 33 33 A Q H <5S+ 0 0 65 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.774 131.2 22.3 -74.7 -30.8 39.6 10.9 35.4 34 34 A K T X5S+ 0 0 81 -4,-2.3 4,-1.8 -5,-0.4 -3,-0.2 0.865 129.4 31.4-101.6 -61.2 37.4 13.3 33.4 35 35 A H H >S+ 0 0 74 -4,-2.6 5,-2.9 1,-0.2 6,-0.7 0.870 112.1 51.7 -61.7 -38.1 14.8 14.8 47.4 53 53 A H H ><5S+ 0 0 59 -4,-2.3 3,-1.6 4,-0.2 -1,-0.2 0.939 109.6 48.6 -59.5 -49.3 11.6 14.5 45.4 54 54 A L H 3<5S+ 0 0 10 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.780 108.9 54.0 -65.4 -27.6 10.5 11.4 47.3 55 55 A K T 3<5S- 0 0 90 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.437 116.3-115.6 -85.0 -0.3 11.2 13.2 50.6 56 56 A G T < 5S+ 0 0 70 -3,-1.6 -3,-0.2 -4,-0.2 -2,-0.1 0.806 83.4 118.0 71.0 33.1 9.0 16.1 49.5 57 57 A E S - 0 0 60 -2,-0.3 4,-2.7 1,-0.2 5,-0.3 -0.909 28.3-158.9 -91.1 105.6 10.7 17.0 36.0 62 62 A V H > S+ 0 0 18 -2,-0.8 4,-2.4 1,-0.2 5,-0.2 0.909 87.5 49.5 -58.0 -46.1 10.5 13.2 36.2 63 63 A R H > S+ 0 0 40 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.925 113.1 47.1 -58.8 -46.4 11.2 12.7 32.5 64 64 A A H > S+ 0 0 7 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.927 112.2 48.0 -63.9 -46.6 14.3 15.0 32.6 65 65 A V H X S+ 0 0 8 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.899 112.6 49.7 -65.4 -37.7 15.8 13.4 35.7 66 66 A M H X S+ 0 0 5 -4,-2.4 4,-3.1 -5,-0.3 -1,-0.2 0.871 107.9 53.0 -70.6 -33.8 15.3 9.9 34.3 67 67 A R H X S+ 0 0 13 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.904 111.1 48.1 -61.5 -40.4 16.9 11.0 31.0 68 68 A D H X S+ 0 0 9 -4,-2.2 4,-2.3 2,-0.2 5,-0.3 0.915 113.2 47.2 -64.8 -46.1 19.9 12.2 33.1 69 69 A F H X S+ 0 0 1 -4,-2.6 4,-3.0 2,-0.2 5,-0.4 0.942 111.1 52.3 -59.7 -47.8 20.0 9.0 35.0 70 70 A S H X S+ 0 0 1 -4,-3.1 4,-2.3 1,-0.2 5,-0.2 0.941 113.0 42.7 -54.3 -53.5 19.8 6.9 31.8 71 71 A F H X S+ 0 0 14 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.928 120.5 39.8 -62.2 -47.2 22.7 8.6 30.1 72 72 A N H X S+ 0 0 17 -4,-2.3 4,-2.6 2,-0.2 -29,-0.2 0.901 115.3 49.4 -77.0 -40.0 25.0 8.8 33.1 73 73 A Y H X S+ 0 0 0 -4,-3.0 4,-2.9 -5,-0.3 5,-0.3 0.948 113.4 49.1 -58.4 -47.9 24.3 5.4 34.5 74 74 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 -5,-0.4 5,-0.3 0.920 110.2 50.4 -57.9 -45.3 24.8 4.0 31.0 75 75 A G H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 5,-0.2 0.929 111.7 50.0 -58.4 -43.3 28.1 5.8 30.7 76 76 A H H X S+ 0 0 9 -4,-2.6 4,-2.3 -37,-0.2 -2,-0.2 0.968 114.0 41.0 -60.8 -55.7 29.2 4.5 34.0 77 77 A I H X S+ 0 0 0 -4,-2.9 4,-1.7 1,-0.2 5,-0.2 0.902 113.7 53.7 -64.6 -38.2 28.4 0.8 33.3 78 78 A M H X S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.3 -1,-0.2 0.922 112.7 43.0 -63.3 -43.2 29.8 0.9 29.8 79 79 A H H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.3 -1,-0.2 0.869 108.2 60.3 -69.0 -34.7 33.1 2.3 30.9 80 80 A T H < S+ 0 0 20 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.848 112.8 38.3 -59.6 -35.2 33.2 -0.1 33.8 81 81 A I H X S+ 0 0 1 -4,-1.7 4,-1.4 -5,-0.2 -2,-0.2 0.876 110.9 62.1 -79.3 -40.3 33.1 -3.0 31.3 82 82 A F H < S+ 0 0 2 -4,-2.4 4,-0.3 -5,-0.2 -2,-0.2 0.873 98.8 53.2 -54.2 -47.1 35.4 -1.2 28.8 83 83 A W T >< S+ 0 0 3 -4,-2.1 3,-1.8 1,-0.2 -1,-0.2 0.957 113.1 39.0 -62.8 -55.8 38.5 -1.0 31.1 84 84 A P T 34 S+ 0 0 30 0, 0.0 110,-0.2 0, 0.0 -1,-0.2 0.690 102.4 73.9 -69.7 -15.1 38.8 -4.7 32.1 85 85 A N T 3< S+ 0 0 0 -4,-1.4 106,-3.1 109,-0.1 2,-0.3 0.574 100.1 56.9 -63.9 -12.1 37.9 -5.6 28.5 86 86 A M B < +A 190 0A 1 -3,-1.8 104,-0.2 104,-0.3 101,-0.0 -0.812 64.0 176.8-118.9 161.9 41.4 -4.4 27.7 87 87 A A - 0 0 2 102,-2.2 3,-0.1 -2,-0.3 -73,-0.1 -0.972 44.4 -75.3-156.9 155.8 44.8 -5.4 29.0 88 88 A P S >> S- 0 0 48 0, 0.0 4,-2.7 0, 0.0 3,-0.8 -0.257 71.8 -80.4 -53.5 141.6 48.5 -4.5 28.3 89 89 A P B 34 S+b 92 0B 55 0, 0.0 2,-0.4 0, 0.0 4,-0.2 -0.168 121.0 37.4 -49.0 133.5 49.7 -6.0 25.0 90 90 A G T 34 S+ 0 0 74 2,-2.5 99,-0.0 98,-0.4 0, 0.0 -0.688 124.4 39.2 117.6 -76.2 50.6 -9.6 25.7 91 91 A K T <4 S+ 0 0 138 -3,-0.8 101,-0.3 -2,-0.4 102,-0.3 0.851 122.9 58.9 -64.0 -37.0 47.8 -10.5 28.1 92 92 A G B < S+b 89 0B 4 -4,-2.7 -2,-2.5 99,-0.1 99,-0.2 -0.607 98.3 23.2 -89.6 154.4 45.9 -8.3 25.7 93 93 A G S S+ 0 0 14 97,-2.5 99,-0.4 -2,-0.2 95,-0.2 -0.411 71.2 90.6 91.6-167.3 45.4 -9.0 22.0 94 94 A G S S- 0 0 59 -2,-0.1 -1,-0.1 97,-0.1 96,-0.1 -0.294 82.7 -51.0 73.1-158.5 45.7 -12.2 20.1 95 95 A T - 0 0 104 -2,-0.0 6,-0.1 1,-0.0 97,-0.0 -0.934 54.8-114.2-122.1 139.4 42.8 -14.6 19.3 96 96 A P - 0 0 18 0, 0.0 2,-0.2 0, 0.0 15,-0.1 -0.245 26.6-173.5 -71.8 156.6 40.3 -16.0 21.9 97 97 A G > + 0 0 45 95,-0.1 4,-2.1 4,-0.0 3,-0.5 -0.367 47.4 44.1-117.7-154.9 39.9 -19.7 22.9 98 98 A G H > S- 0 0 55 1,-0.2 4,-1.8 2,-0.2 5,-0.1 -0.054 117.7 -20.6 58.6-147.4 37.3 -21.4 25.1 99 99 A R H > S+ 0 0 132 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.826 135.2 58.4 -68.6 -34.5 33.6 -20.7 24.9 100 100 A V H > S+ 0 0 0 -3,-0.5 4,-2.4 2,-0.2 -2,-0.2 0.950 109.0 44.3 -59.1 -51.2 34.0 -17.3 23.3 101 101 A A H X S+ 0 0 31 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.881 111.9 54.8 -60.9 -38.8 35.9 -18.9 20.3 102 102 A D H X S+ 0 0 60 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.939 111.8 41.4 -61.9 -49.5 33.3 -21.7 20.2 103 103 A L H X S+ 0 0 20 -4,-2.6 4,-2.4 2,-0.2 5,-0.5 0.878 112.7 55.0 -67.2 -36.5 30.3 -19.3 19.9 104 104 A I H X S+ 0 0 2 -4,-2.4 4,-1.8 -5,-0.2 6,-1.7 0.904 110.7 46.6 -61.3 -40.1 32.3 -17.1 17.4 105 105 A E H X S+ 0 0 119 -4,-2.3 4,-0.8 4,-0.2 -2,-0.2 0.928 116.1 43.7 -64.6 -46.9 32.8 -20.2 15.2 106 106 A K H < S+ 0 0 148 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.802 126.8 27.4 -72.0 -31.7 29.2 -21.4 15.4 107 107 A Q H < S+ 0 0 37 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.838 131.2 28.1-102.6 -41.4 27.6 -18.0 14.9 108 108 A F H < S- 0 0 12 -4,-1.8 -3,-0.2 -5,-0.5 -2,-0.1 0.476 104.2-110.8-104.3 -4.6 29.9 -15.8 12.9 109 109 A G S < S- 0 0 44 -4,-0.8 -4,-0.2 -5,-0.5 4,-0.2 0.787 78.4 -36.3 77.3 29.8 31.8 -18.5 11.0 110 110 A G S > S- 0 0 8 -6,-1.7 4,-2.2 1,-0.1 5,-0.2 -0.295 79.5 -65.5 111.2 169.0 35.0 -17.9 12.8 111 111 A F H > S+ 0 0 36 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.867 124.0 51.3 -63.3 -42.6 37.2 -15.2 14.3 112 112 A E H > S+ 0 0 131 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.905 111.8 47.2 -65.0 -40.7 38.1 -13.3 11.1 113 113 A K H > S+ 0 0 95 -4,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.918 115.4 46.9 -64.0 -43.7 34.5 -13.0 10.0 114 114 A F H X S+ 0 0 0 -4,-2.2 4,-3.1 2,-0.2 5,-0.3 0.928 111.6 50.7 -59.7 -48.7 33.5 -11.9 13.6 115 115 A K H X S+ 0 0 51 -4,-3.1 4,-2.8 1,-0.2 5,-0.2 0.907 109.8 49.9 -60.1 -43.8 36.4 -9.4 13.7 116 116 A A H X S+ 0 0 64 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.899 114.5 44.4 -61.8 -41.5 35.4 -7.9 10.4 117 117 A L H X S+ 0 0 3 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.931 114.6 47.2 -71.2 -46.1 31.8 -7.5 11.4 118 118 A F H X S+ 0 0 0 -4,-3.1 4,-2.5 2,-0.2 -2,-0.2 0.914 112.9 50.4 -60.3 -43.9 32.6 -6.1 14.9 119 119 A S H X S+ 0 0 4 -4,-2.8 4,-2.8 -5,-0.3 -1,-0.2 0.899 110.8 48.9 -61.5 -41.3 35.1 -3.7 13.4 120 120 A A H X S+ 0 0 29 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.912 110.4 51.1 -65.1 -43.3 32.5 -2.5 10.8 121 121 A A H < S+ 0 0 0 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.932 114.5 43.9 -57.6 -46.3 29.9 -2.0 13.6 122 122 A A H >< S+ 0 0 0 -4,-2.5 3,-1.1 1,-0.2 -2,-0.2 0.923 113.7 49.1 -65.5 -46.0 32.4 0.0 15.6 123 123 A K H 3< S+ 0 0 73 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.839 111.2 49.8 -63.8 -34.0 33.7 2.1 12.7 124 124 A T T 3< S+ 0 0 55 -4,-2.0 -1,-0.2 -5,-0.2 2,-0.2 0.206 70.7 133.7-100.0 15.3 30.2 3.0 11.4 125 125 A V < - 0 0 5 -3,-1.1 2,-0.6 -4,-0.2 4,-0.1 -0.485 59.8-126.9 -58.9 129.3 28.6 4.2 14.7 126 126 A E S S- 0 0 5 -2,-0.2 2,-0.2 2,-0.1 -1,-0.1 -0.763 73.9 -20.4 -88.6 119.2 26.9 7.5 13.7 127 127 A G S S- 0 0 5 -2,-0.6 2,-0.2 21,-0.1 422,-0.0 -0.589 122.0 -21.5 75.5-148.5 28.1 10.2 16.0 128 128 A V S S+ 0 0 4 -2,-0.2 21,-2.5 39,-0.1 2,-0.3 -0.625 88.2 95.6 -95.1 153.7 29.6 8.9 19.3 129 129 A G E -C 148 0C 0 19,-0.3 37,-2.9 -2,-0.2 38,-0.4 -0.972 56.9 -68.0 167.1-149.3 28.8 5.5 20.8 130 130 A W E -CD 147 165C 0 17,-2.8 17,-2.3 -2,-0.3 2,-0.5 -0.972 17.7-134.2-141.8 145.6 30.0 1.9 21.2 131 131 A G E -CD 146 164C 0 33,-2.1 33,-2.3 -2,-0.3 2,-0.4 -0.906 38.2-162.8 -94.3 134.5 30.5 -1.3 19.3 132 132 A V E -CD 145 163C 0 13,-2.6 13,-2.3 -2,-0.5 2,-0.6 -0.977 26.5-166.6-132.0 126.8 29.0 -4.1 21.5 133 133 A L E -CD 144 162C 0 29,-3.1 28,-3.1 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4,-2.4 -5,-0.3 -1,-0.2 0.928 113.3 42.4 -63.3 -43.9 9.8 -5.9 26.1 287 79 B H H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.3 -1,-0.2 0.872 108.5 60.7 -69.1 -34.9 6.5 -7.4 25.1 288 80 B T H < S+ 0 0 25 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.859 112.8 37.6 -57.2 -37.5 7.7 -10.8 26.3 289 81 B I H X S+ 0 0 0 -4,-1.7 4,-1.4 -5,-0.1 -2,-0.2 0.878 110.9 62.5 -79.0 -40.1 8.1 -9.3 29.8 290 82 B F H < S+ 0 0 2 -4,-2.4 4,-0.3 -5,-0.2 -2,-0.2 0.868 98.6 53.4 -54.5 -46.4 4.9 -7.2 29.5 291 83 B W T >< S+ 0 0 3 -4,-2.2 3,-1.7 1,-0.2 -1,-0.2 0.961 113.3 38.6 -62.5 -56.1 2.4 -10.1 29.1 292 84 B P T 34 S+ 0 0 29 0, 0.0 -1,-0.2 0, 0.0 110,-0.2 0.681 102.5 73.9 -69.7 -15.6 3.3 -12.2 32.2 293 85 B N T 3< S+ 0 0 0 -4,-1.4 106,-3.2 109,-0.1 2,-0.3 0.592 99.9 57.7 -63.5 -14.4 3.7 -8.8 34.1 294 86 B M B < +J 398 0D 1 -3,-1.7 104,-0.2 -4,-0.3 101,-0.0 -0.795 64.4 176.9-115.2 161.7 -0.1 -8.8 33.9 295 87 B A - 0 0 1 102,-2.2 3,-0.1 -2,-0.3 -73,-0.1 -0.973 44.1 -76.6-155.4 155.7 -2.7 -11.3 35.1 296 88 B P S >> S- 0 0 49 0, 0.0 4,-3.0 0, 0.0 3,-0.8 -0.273 71.3 -80.0 -53.8 142.7 -6.5 -11.4 35.2 297 89 B P B 34 S+k 300 0E 58 0, 0.0 2,-0.3 0, 0.0 4,-0.2 -0.217 122.2 38.5 -51.5 129.7 -7.9 -9.2 38.0 298 90 B G T 34 S+ 0 0 74 2,-2.8 99,-0.0 98,-0.3 0, 0.0 -0.706 125.3 37.2 123.0 -76.8 -7.6 -11.1 41.2 299 91 B K T <4 S+ 0 0 137 -3,-0.8 101,-0.4 -2,-0.3 102,-0.4 0.882 124.1 57.0 -64.4 -40.7 -4.2 -12.7 40.6 300 92 B G B < S+k 297 0E 4 -4,-3.0 -2,-2.8 99,-0.2 99,-0.2 -0.609 97.8 26.0 -87.8 152.0 -3.5 -9.3 38.9 301 93 B G S S+ 0 0 15 97,-2.6 99,-0.3 -2,-0.2 95,-0.2 -0.370 72.2 80.8 97.1-174.2 -3.8 -6.0 40.8 302 94 B G S S- 0 0 56 -2,-0.1 -1,-0.1 97,-0.1 96,-0.1 -0.284 84.1 -39.2 75.6-155.6 -3.5 -5.0 44.4 303 95 B T - 0 0 103 -2,-0.0 6,-0.1 1,-0.0 97,-0.0 -0.904 55.8-118.8-119.2 134.7 -0.4 -4.3 46.4 304 96 B P - 0 0 13 0, 0.0 2,-0.2 0, 0.0 15,-0.1 -0.282 26.8-174.5 -70.8 155.0 2.9 -6.3 46.4 305 97 B G >> + 0 0 47 95,-0.1 4,-2.0 4,-0.0 3,-0.6 -0.390 45.5 38.5-119.7-157.4 4.5 -8.2 49.3 306 98 B G H 3> S- 0 0 58 1,-0.2 4,-1.8 2,-0.2 5,-0.1 -0.042 118.4 -14.5 56.6-143.0 7.8 -10.0 49.8 307 99 B R H 3> S+ 0 0 100 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.816 134.8 56.1 -67.2 -34.7 11.1 -8.8 48.4 308 100 B V H <> S+ 0 0 0 -3,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.932 109.0 46.2 -65.2 -45.7 9.5 -6.3 46.0 309 101 B A H X S+ 0 0 33 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.887 111.7 53.2 -62.1 -39.8 7.6 -4.6 48.8 310 102 B D H X S+ 0 0 60 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.938 112.4 42.3 -61.7 -49.8 10.8 -4.5 50.9 311 103 B L H X S+ 0 0 9 -4,-2.4 4,-3.3 2,-0.2 5,-0.4 0.843 111.5 56.5 -67.3 -33.7 12.9 -2.9 48.2 312 104 B I H X>S+ 0 0 2 -4,-2.3 4,-1.9 -5,-0.2 6,-1.6 0.884 108.5 47.9 -63.2 -38.3 10.0 -0.5 47.4 313 105 B E H X5S+ 0 0 101 -4,-2.1 4,-1.4 4,-0.3 -2,-0.2 0.953 117.5 41.3 -63.3 -49.6 10.1 0.6 51.0 314 106 B K H <5S+ 0 0 78 -4,-2.2 -312,-3.0 -313,-0.2 -2,-0.2 0.916 124.6 33.7 -67.7 -45.8 13.9 1.1 51.0 315 107 B Q H <5S+ 0 0 26 -4,-3.3 -3,-0.2 -314,-0.2 -2,-0.2 0.874 135.5 17.6 -79.3 -38.4 14.2 2.7 47.5 316 108 B F H <5S- 0 0 9 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110.9 45.9 -56.8 -47.1 14.2 -13.2 43.1 409 201 B Q H X S+ 0 0 61 -4,-2.1 4,-2.5 1,-0.2 5,-0.3 0.912 112.5 50.7 -62.9 -41.8 16.1 -14.2 39.9 410 202 B A H X>S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 5,-0.6 0.907 107.4 52.9 -63.7 -42.5 17.7 -10.8 39.7 411 203 B L H <5S+ 0 0 33 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.855 118.0 37.9 -59.7 -36.7 18.9 -10.9 43.3 412 204 B N H <5S+ 0 0 97 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.832 133.0 18.8 -80.7 -34.9 20.5 -14.3 42.7 413 205 B N H <5S+ 0 0 23 -4,-2.5 4,-0.4 -5,-0.2 -3,-0.2 0.667 101.3 74.3-117.8 -24.0 21.9 -13.7 39.2 414 206 B A T ><5S+ 0 0 0 -4,-2.3 3,-1.5 -5,-0.3 4,-0.4 0.934 89.1 54.9 -70.9 -51.0 22.2 -10.1 38.0 415 207 B K G >> - 0 0 122 -2,-0.3 3,-1.7 1,-0.1 4,-0.3 -0.275 48.4-110.7 -63.8 154.6 42.8 31.1 6.7 438 16 C Y T 3 S+ 0 0 72 1,-0.3 3,-0.4 2,-0.1 12,-0.3 0.796 120.9 43.0 -56.2 -31.5 43.0 27.8 8.7 439 17 C N T > S+ 0 0 76 1,-0.2 3,-1.4 2,-0.1 -1,-0.3 0.332 84.8 100.8 -96.8 6.0 45.0 29.7 11.4 440 18 C A T < S+ 0 0 20 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.656 76.3 56.2 -70.4 -17.1 42.8 32.9 11.4 441 19 C L T >> S+ 0 0 0 -3,-0.4 4,-1.5 4,-0.3 3,-0.9 0.355 90.0 159.3 -99.0 5.6 40.8 32.0 14.5 442 20 C E T <4 + 0 0 77 -3,-1.4 4,-0.1 1,-0.3 -3,-0.0 -0.396 51.2 24.5 -68.0 148.8 43.9 31.6 16.7 443 21 C P T 34 S+ 0 0 88 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.997 127.4 49.2 -82.2 -1.4 44.5 31.7 19.6 444 22 C Y T <4 S+ 0 0 60 -3,-0.9 2,-0.4 1,-0.3 -2,-0.2 0.856 125.8 17.5 -73.3 -39.7 40.8 30.7 20.3 445 23 C I S < S- 0 0 4 -4,-1.5 -4,-0.3 -6,-0.1 -1,-0.3 -0.966 89.7-127.2-133.2 118.6 40.6 27.7 17.8 446 24 C I > - 0 0 46 -2,-0.4 4,-1.9 -3,-0.2 3,-0.4 -0.195 17.5-115.1 -69.1 154.2 44.0 26.3 16.6 447 25 C E H > S+ 0 0 89 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.848 112.4 58.2 -53.1 -42.1 44.9 25.8 13.0 448 26 C E H > S+ 0 0 83 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.893 106.5 47.8 -61.5 -41.7 45.0 22.0 13.3 449 27 C I H > S+ 0 0 2 -3,-0.4 4,-3.4 2,-0.2 5,-0.3 0.963 111.4 50.5 -61.4 -51.2 41.4 21.8 14.4 450 28 C M H X S+ 0 0 1 -4,-1.9 4,-2.2 -12,-0.3 5,-0.3 0.889 112.7 47.2 -55.6 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71.5 24.0-114.5 -22.2 5.8 21.4 1.9 794 162 D L E S+S 765 0H 0 -29,-1.7 -29,-3.1 36,-0.1 -1,-0.4 -0.946 70.7 176.3-145.7 125.4 3.8 18.2 2.3 795 163 D V E -S 764 0H 0 -2,-0.3 2,-0.4 -31,-0.2 -31,-0.2 -0.963 16.1-159.3-129.4 145.1 3.7 16.1 5.5 796 164 D I E -S 763 0H 0 -33,-2.4 -33,-2.1 -2,-0.4 2,-0.6 -0.995 18.9-137.3-121.4 128.6 1.8 12.9 6.5 797 165 D D E +S 762 0H 0 -2,-0.4 -35,-0.2 -35,-0.2 -43,-0.0 -0.744 24.4 173.8 -82.5 118.6 1.4 12.2 10.2 798 166 D V + 0 0 0 -37,-2.9 -36,-0.2 -2,-0.6 -1,-0.1 0.080 31.3 131.7-115.6 22.7 2.0 8.5 10.9 799 167 D W S > S- 0 0 6 -38,-0.4 3,-1.8 -39,-0.2 4,-0.4 -0.454 72.8-113.3 -57.7 147.3 1.7 8.7 14.7 800 168 D E G >> S+ 0 0 6 1,-0.3 4,-3.0 2,-0.2 3,-1.8 0.871 115.7 63.0 -58.1 -36.0 -0.6 5.9 15.8 801 169 D H G 34 S+ 0 0 2 1,-0.3 -1,-0.3 2,-0.2 4,-0.2 0.692 91.5 67.8 -62.4 -17.7 -3.2 8.5 17.0 802 170 D A G <4 S+ 0 0 2 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.694 125.5 0.1 -74.5 -17.9 -3.5 9.7 13.4 803 171 D Y T X>>S+ 0 0 6 -3,-1.8 4,-3.1 -4,-0.4 3,-1.3 0.564 96.9 101.3-144.0 -17.4 -5.1 6.4 12.2 804 172 D Y H 3X5S+ 0 0 3 -4,-3.0 4,-1.6 1,-0.3 6,-0.1 0.818 80.8 55.6 -58.1 -40.6 -5.6 3.8 14.9 805 173 D L H 345S+ 0 0 25 -4,-0.2 -1,-0.3 -5,-0.2 -4,-0.1 0.807 125.2 23.6 -61.6 -29.1 -9.3 4.3 15.7 806 174 D Q H <45S+ 0 0 53 -3,-1.3 -2,-0.2 2,-0.2 -1,-0.2 0.851 136.5 27.7-101.4 -51.3 -10.2 3.7 12.0 807 175 D Y H ><5S- 0 0 31 -4,-3.1 3,-2.1 1,-0.3 -3,-0.2 0.453 85.5-159.4 -96.9 -3.0 -7.3 1.7 10.5 808 176 D K T 3< + 0 0 70 -3,-2.1 4,-1.5 1,-0.2 3,-0.3 -0.432 32.3 158.2 -81.0 73.4 -2.9 -1.0 9.4 811 179 D R H > S+ 0 0 31 -2,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.845 70.3 64.7 -58.4 -36.9 -0.8 2.1 8.8 812 180 D G H > S+ 0 0 21 -3,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.901 102.0 45.9 -55.5 -47.3 -0.3 1.0 5.2 813 181 D S H > S+ 0 0 46 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.870 111.4 53.7 -66.0 -36.9 -4.0 1.3 4.4 814 182 D Y H X S+ 0 0 2 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.942 109.2 47.7 -60.0 -49.0 -4.1 4.7 6.1 815 183 D V H X S+ 0 0 0 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.925 111.9 50.2 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47.9 -63.4 -38.7 -3.0 23.6 -4.3 826 194 D D H <> S+ 0 0 23 -3,-0.7 4,-2.2 -110,-0.2 -2,-0.2 0.933 111.5 48.8 -66.0 -47.2 -1.6 24.1 -0.7 827 195 D V H X S+ 0 0 0 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.916 111.1 51.6 -58.5 -44.5 1.5 22.1 -1.5 828 196 D E H X S+ 0 0 29 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.914 108.4 50.4 -57.4 -47.5 2.0 24.2 -4.7 829 197 D K H X S+ 0 0 130 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.894 111.8 48.6 -57.9 -43.0 1.6 27.5 -2.7 830 198 D R H X S+ 0 0 40 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.900 110.5 49.9 -65.7 -42.8 4.3 26.2 -0.2 831 199 D L H X S+ 0 0 0 -4,-2.5 4,-3.0 2,-0.2 -2,-0.2 0.912 110.6 50.1 -62.3 -43.1 6.7 25.2 -3.0 832 200 D E H X S+ 0 0 51 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.907 111.0 48.8 -62.9 -42.7 6.4 28.6 -4.7 833 201 D Q H X S+ 0 0 75 -4,-2.1 4,-1.9 2,-0.2 5,-0.3 0.904 113.1 48.8 -60.5 -42.1 7.0 30.4 -1.4 834 202 D A H X S+ 0 0 1 -4,-2.3 4,-2.1 2,-0.2 5,-0.5 0.913 108.0 52.7 -64.5 -45.8 10.0 28.1 -0.8 835 203 D L H < S+ 0 0 50 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.822 118.7 38.1 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