==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 05-MAR-12 4E12 . COMPND 2 MOLECULE: DIKETOREDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ACINETOBACTER BAYLYI; . AUTHOR M.LU,M.A.WHITE,Y.HUANG,X.WU,N.LIU,X.CHENG,Y.CHEN . 283 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13796.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 214 75.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 3.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 1 0.4 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 . 17 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 115 40.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 3.2 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 1 0 0 0 3 1 0 0 2 2 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 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 PARALLEL BRIDGES PER LADDER . 2 0 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 0 0 0 1 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 0 230 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 9.8 12.8 8.7 69.1 2 2 A T - 0 0 111 1,-0.2 3,-0.1 0, 0.0 0, 0.0 -0.912 360.0-114.2-149.0 173.2 14.9 11.4 67.4 3 3 A G S S+ 0 0 43 -2,-0.3 2,-0.4 1,-0.3 -1,-0.2 0.726 81.4 6.0 -80.6-113.8 18.4 12.3 66.3 4 4 A I + 0 0 24 1,-0.2 -1,-0.3 165,-0.1 3,-0.1 -0.585 64.9 136.5 -81.1 128.4 20.4 15.1 67.7 5 5 A T + 0 0 59 -2,-0.4 24,-2.4 1,-0.3 2,-0.6 0.536 60.1 57.5-132.5 -45.2 18.9 16.9 70.6 6 6 A N E -a 29 0A 39 79,-0.2 81,-2.7 22,-0.2 82,-1.6 -0.839 64.4-176.2 -99.8 122.5 21.6 17.5 73.2 7 7 A V E -ab 30 88A 0 22,-2.9 24,-2.4 -2,-0.6 2,-0.5 -0.968 8.9-166.7-123.3 128.2 24.6 19.4 72.0 8 8 A T E -ab 31 89A 2 80,-2.5 82,-2.9 -2,-0.5 2,-0.5 -0.954 5.9-159.0-111.4 132.7 27.7 20.1 74.0 9 9 A V E -ab 32 90A 1 22,-2.6 24,-2.9 -2,-0.5 2,-0.7 -0.950 9.3-146.3-110.9 127.2 30.2 22.7 72.8 10 10 A L E S+ab 33 91A 0 80,-2.9 82,-2.8 -2,-0.5 24,-0.2 -0.847 71.1 24.1 -97.1 112.7 33.8 22.5 74.1 11 11 A G - 0 0 7 22,-2.7 22,-0.2 -2,-0.7 23,-0.1 0.123 59.9-145.3 104.2 136.5 35.2 25.9 74.4 12 12 A T + 0 0 2 4,-0.1 34,-0.1 20,-0.1 -1,-0.1 -0.012 55.5 119.6-129.3 27.8 33.5 29.2 74.8 13 13 A G S > S- 0 0 28 79,-0.4 4,-2.5 4,-0.0 5,-0.3 0.177 87.6 -62.0 -73.6-160.9 35.8 31.5 72.9 14 14 A V H > S+ 0 0 82 1,-0.2 4,-1.2 2,-0.2 5,-0.1 0.927 138.6 32.9 -52.2 -50.2 34.9 33.6 69.9 15 15 A L H > S+ 0 0 58 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.909 118.3 51.0 -77.6 -46.4 34.0 30.5 67.8 16 16 A G H > S+ 0 0 2 76,-0.4 4,-2.4 1,-0.2 5,-0.2 0.878 109.8 50.6 -59.7 -38.1 32.7 28.3 70.5 17 17 A S H X S+ 0 0 4 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.907 111.0 47.9 -71.3 -38.2 30.3 30.9 71.8 18 18 A Q H X S+ 0 0 9 -4,-1.2 4,-2.9 -5,-0.3 5,-0.3 0.910 113.6 47.8 -64.5 -42.3 28.8 31.6 68.3 19 19 A I H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.927 114.5 46.6 -64.2 -44.1 28.4 27.9 67.6 20 20 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 -5,-0.2 -2,-0.2 0.918 115.3 45.7 -64.0 -43.2 26.8 27.4 71.0 21 21 A F H X S+ 0 0 0 -4,-2.6 4,-3.5 2,-0.2 5,-0.2 0.927 111.7 49.7 -70.7 -47.2 24.5 30.4 70.6 22 22 A Q H X S+ 0 0 7 -4,-2.9 4,-1.1 2,-0.2 -1,-0.2 0.900 114.0 47.9 -52.5 -42.8 23.4 29.6 67.0 23 23 A T H <>S+ 0 0 0 -4,-2.0 5,-1.6 -5,-0.3 3,-0.3 0.924 114.1 45.1 -69.9 -43.1 22.7 26.0 68.2 24 24 A A H ><5S+ 0 0 10 -4,-2.6 3,-2.3 1,-0.2 -2,-0.2 0.939 108.0 58.1 -61.8 -47.5 20.7 27.2 71.2 25 25 A F H 3<5S+ 0 0 36 -4,-3.5 -1,-0.2 1,-0.3 -2,-0.2 0.782 103.3 56.0 -55.2 -28.7 18.8 29.8 69.1 26 26 A H T 3<5S- 0 0 68 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.172 125.9 -92.7 -97.1 16.9 17.6 27.0 66.9 27 27 A G T < 5S+ 0 0 68 -3,-2.3 -3,-0.2 1,-0.3 -2,-0.1 0.324 79.3 130.8 103.6 -8.1 16.0 24.9 69.6 28 28 A F < - 0 0 37 -5,-1.6 2,-0.8 1,-0.1 -1,-0.3 -0.368 64.2-109.9 -78.3 159.4 18.6 22.4 70.7 29 29 A A E -a 6 0A 50 -24,-2.4 -22,-2.9 -2,-0.1 2,-0.4 -0.832 44.9-164.5 -90.8 108.3 19.6 21.8 74.3 30 30 A V E -a 7 0A 5 -2,-0.8 44,-2.7 -24,-0.2 2,-0.5 -0.790 20.3-171.0-106.9 132.9 23.0 23.3 74.6 31 31 A T E -ac 8 74A 9 -24,-2.4 -22,-2.6 -2,-0.4 2,-0.6 -0.991 14.0-153.0-114.0 126.6 25.7 22.8 77.2 32 32 A A E -ac 9 75A 0 42,-3.2 44,-2.3 -2,-0.5 2,-0.4 -0.896 14.7-161.4 -99.4 124.0 28.7 25.1 77.0 33 33 A Y E +ac 10 76A 30 -24,-2.9 -22,-2.7 -2,-0.6 2,-0.3 -0.839 20.2 150.9-109.5 138.8 31.8 23.6 78.5 34 34 A D - 0 0 28 42,-1.8 6,-0.1 -2,-0.4 45,-0.0 -0.952 51.8 -93.4-157.1 177.9 34.9 25.4 79.6 35 35 A I S S- 0 0 118 -2,-0.3 2,-0.3 43,-0.1 42,-0.1 0.757 90.3 -7.6 -78.9 -28.7 37.7 24.9 82.2 36 36 A N S > S- 0 0 68 40,-0.1 4,-1.8 1,-0.0 5,-0.1 -0.888 76.0 -88.3-153.3-176.3 36.6 26.9 85.2 37 37 A T H > S+ 0 0 84 -2,-0.3 4,-2.3 1,-0.2 5,-0.1 0.798 121.1 59.8 -74.4 -27.6 34.0 29.3 86.5 38 38 A D H > S+ 0 0 114 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.934 108.9 43.1 -60.5 -47.6 36.1 32.3 85.4 39 39 A A H > S+ 0 0 20 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.863 113.5 52.9 -65.5 -36.0 35.9 31.1 81.7 40 40 A L H X S+ 0 0 17 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.857 106.1 53.0 -68.7 -33.9 32.2 30.3 82.2 41 41 A D H X S+ 0 0 93 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.905 109.7 48.4 -63.1 -41.7 31.6 33.8 83.5 42 42 A A H X S+ 0 0 34 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.846 108.5 54.8 -68.2 -33.0 33.2 35.2 80.3 43 43 A A H X S+ 0 0 0 -4,-1.8 4,-3.0 2,-0.2 -1,-0.2 0.910 104.0 53.3 -65.7 -44.3 31.1 32.8 78.2 44 44 A K H X S+ 0 0 107 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.930 109.1 51.0 -57.3 -43.5 27.9 34.1 79.7 45 45 A K H X S+ 0 0 147 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.920 109.7 48.6 -59.3 -44.0 29.2 37.6 78.7 46 46 A R H X S+ 0 0 99 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.926 111.9 50.5 -63.2 -40.0 29.8 36.5 75.2 47 47 A F H X S+ 0 0 0 -4,-3.0 4,-2.5 2,-0.2 -2,-0.2 0.889 107.0 53.3 -64.4 -39.9 26.4 34.9 75.1 48 48 A E H X S+ 0 0 88 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.941 111.1 46.6 -60.6 -46.5 24.8 38.1 76.3 49 49 A G H X S+ 0 0 39 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.904 111.1 51.7 -59.3 -44.0 26.4 40.1 73.5 50 50 A L H X S+ 0 0 17 -4,-2.5 4,-3.0 2,-0.2 -1,-0.2 0.891 105.9 55.2 -60.5 -39.4 25.4 37.5 70.9 51 51 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.918 109.1 48.6 -58.6 -42.9 21.8 37.7 72.2 52 52 A A H X S+ 0 0 41 -4,-1.8 4,-1.1 2,-0.2 -2,-0.2 0.912 111.7 47.8 -62.6 -47.5 22.0 41.5 71.5 53 53 A V H >X S+ 0 0 50 -4,-2.4 4,-2.9 2,-0.2 3,-0.6 0.934 112.6 50.3 -58.9 -48.7 23.5 41.1 68.0 54 54 A Y H 3X S+ 0 0 0 -4,-3.0 4,-3.3 1,-0.2 7,-0.3 0.949 103.9 56.3 -57.0 -51.1 20.9 38.5 67.2 55 55 A E H 3< S+ 0 0 61 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.802 120.0 32.9 -55.6 -26.0 17.9 40.6 68.3 56 56 A K H << S+ 0 0 176 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.2 0.758 133.1 26.7 -96.8 -28.0 19.1 43.3 65.9 57 57 A E H < S+ 0 0 136 -4,-2.9 2,-0.5 -5,-0.2 -3,-0.2 0.602 103.3 73.7-112.2 -16.5 20.6 41.1 63.1 58 58 A V S >< S- 0 0 25 -4,-3.3 3,-2.0 -5,-0.3 4,-0.3 -0.899 78.1-113.2-119.9 128.4 18.9 37.7 63.0 59 59 A A T 3 S+ 0 0 96 -2,-0.5 -3,-0.1 1,-0.3 -2,-0.1 -0.234 100.3 12.4 -54.2 131.1 15.4 36.8 61.7 60 60 A G T 3 S+ 0 0 62 -5,-0.1 -1,-0.3 1,-0.1 -5,-0.1 0.410 99.0 100.3 87.9 -0.8 13.2 35.6 64.5 61 61 A A < > + 0 0 0 -3,-2.0 5,-2.1 -7,-0.3 3,-0.4 0.588 56.9 98.3 -96.7 -11.9 15.4 36.7 67.4 62 62 A A T > 5S+ 0 0 49 -4,-0.3 3,-1.5 1,-0.2 -6,-0.1 -0.120 70.3 37.7 -65.9 168.6 13.6 40.0 68.2 63 63 A D T 3 5S- 0 0 172 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.825 136.5 -49.0 61.1 36.2 11.1 40.3 71.0 64 64 A G T 3>5S+ 0 0 36 -3,-0.4 4,-2.6 1,-0.0 -1,-0.3 0.305 106.4 114.0 92.9 -10.7 12.8 38.0 73.5 65 65 A A H <>5S+ 0 0 36 -3,-1.5 4,-2.2 1,-0.2 5,-0.2 0.932 81.4 50.7 -60.9 -42.3 13.6 35.0 71.3 66 66 A A H > S+ 0 0 78 -6,-0.3 4,-3.2 2,-0.2 -1,-0.2 0.853 107.2 55.9 -64.9 -36.3 17.0 35.9 75.4 68 68 A K H X S+ 0 0 176 -4,-2.6 4,-1.3 2,-0.2 -1,-0.2 0.950 110.6 45.8 -60.6 -43.5 15.0 32.7 75.7 69 69 A A H >X S+ 0 0 12 -4,-2.2 4,-0.6 -5,-0.2 3,-0.6 0.948 113.2 51.0 -62.1 -45.1 17.8 31.0 73.9 70 70 A L H >< S+ 0 0 27 -4,-2.4 3,-1.2 1,-0.2 -2,-0.2 0.928 109.7 48.6 -55.4 -49.9 20.3 32.7 76.2 71 71 A G H 3< S+ 0 0 69 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.709 105.6 59.2 -69.0 -19.2 18.5 31.7 79.3 72 72 A G H << S+ 0 0 60 -4,-1.3 2,-0.3 -3,-0.6 -1,-0.2 0.563 78.6 109.1 -86.4 -9.4 18.3 28.1 78.2 73 73 A I << - 0 0 10 -3,-1.2 2,-0.4 -4,-0.6 -42,-0.2 -0.497 60.1-144.4 -71.8 130.0 22.0 27.5 77.9 74 74 A R E -c 31 0A 109 -44,-2.7 -42,-3.2 -2,-0.3 2,-0.4 -0.793 10.1-150.1 -95.8 137.3 23.6 25.2 80.5 75 75 A Y E +c 32 0A 72 -2,-0.4 2,-0.3 -44,-0.2 -42,-0.2 -0.895 19.5 173.0-110.0 138.8 27.1 26.0 81.7 76 76 A S E -c 33 0A 13 -44,-2.3 -42,-1.8 -2,-0.4 -40,-0.1 -1.000 30.4-178.6-145.1 141.6 29.5 23.3 82.9 77 77 A D S S+ 0 0 70 -2,-0.3 2,-0.5 -44,-0.2 -44,-0.1 0.022 72.7 86.7-122.0 26.3 33.2 23.0 83.9 78 78 A D > - 0 0 79 1,-0.2 4,-3.0 -42,-0.1 3,-0.3 -0.920 63.8-161.3-123.9 101.2 32.9 19.3 84.5 79 79 A L H > S+ 0 0 14 -2,-0.5 4,-1.8 1,-0.2 -1,-0.2 0.890 89.5 52.3 -53.3 -47.4 33.6 17.5 81.2 80 80 A A H 4 S+ 0 0 36 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.914 116.3 40.2 -54.5 -47.5 32.0 14.2 82.3 81 81 A Q H >4 S+ 0 0 84 -3,-0.3 3,-0.8 1,-0.2 4,-0.3 0.851 110.6 60.2 -69.6 -36.8 28.8 16.0 83.4 82 82 A A H 3< S+ 0 0 1 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.800 117.8 28.1 -62.1 -31.1 29.0 18.3 80.3 83 83 A V T >< S+ 0 0 0 -4,-1.8 3,-1.3 -3,-0.2 -1,-0.2 0.250 82.8 115.7-116.6 14.2 28.7 15.4 77.9 84 84 A K T < S+ 0 0 121 -3,-0.8 -1,-0.1 -4,-0.3 -2,-0.1 0.799 96.8 15.1 -60.6 -33.1 26.8 12.7 79.9 85 85 A D T 3 S+ 0 0 90 -4,-0.3 -1,-0.3 -3,-0.2 -79,-0.2 -0.006 92.8 146.4-128.6 27.1 23.8 12.7 77.6 86 86 A A < - 0 0 2 -3,-1.3 -79,-0.2 1,-0.2 3,-0.1 -0.438 32.2-171.8 -70.8 134.2 25.3 14.5 74.6 87 87 A D S S+ 0 0 23 -81,-2.7 29,-2.3 1,-0.4 2,-0.3 0.722 81.9 13.8 -87.7 -28.2 24.1 13.5 71.1 88 88 A L E -bd 7 116A 0 -82,-1.6 -80,-2.5 27,-0.2 2,-0.5 -0.992 63.8-159.5-149.9 135.5 26.8 15.7 69.5 89 89 A V E -bd 8 117A 1 27,-2.8 29,-3.1 -2,-0.3 2,-0.7 -0.986 7.6-160.0-119.0 121.8 29.9 17.4 70.9 90 90 A I E -bd 9 118A 0 -82,-2.9 -80,-2.9 -2,-0.5 2,-0.6 -0.918 12.7-150.3-101.8 118.1 31.3 20.3 68.9 91 91 A E E +bd 10 119A 1 27,-3.3 29,-2.4 -2,-0.7 30,-0.2 -0.811 31.1 156.5 -95.3 119.3 34.9 20.9 69.9 92 92 A A + 0 0 17 -82,-2.8 -79,-0.4 -2,-0.6 -76,-0.4 -0.338 24.9 138.5-137.3 48.0 36.2 24.5 69.6 93 93 A V - 0 0 17 1,-0.2 27,-0.1 -82,-0.1 -82,-0.1 -0.415 65.5 -59.1 -86.5 168.8 39.1 24.5 72.0 94 94 A P - 0 0 85 0, 0.0 2,-2.2 0, 0.0 -1,-0.2 0.040 60.2 -96.4 -49.9 161.3 42.4 26.3 71.2 95 95 A E S S+ 0 0 84 -3,-0.1 2,-0.4 4,-0.1 -3,-0.0 -0.381 79.8 125.1 -85.7 66.8 44.4 25.2 68.1 96 96 A S > - 0 0 39 -2,-2.2 4,-3.2 1,-0.2 5,-0.4 -0.979 54.7-150.2-132.5 123.0 46.8 22.8 70.0 97 97 A L H > S+ 0 0 66 -2,-0.4 4,-3.5 1,-0.2 5,-0.2 0.943 103.4 47.8 -53.4 -53.1 47.5 19.1 69.3 98 98 A D H > S+ 0 0 113 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.931 115.2 46.5 -51.5 -48.6 48.4 18.4 73.0 99 99 A L H > S+ 0 0 52 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.879 117.3 40.6 -69.4 -40.8 45.2 20.3 74.1 100 100 A K H X S+ 0 0 1 -4,-3.2 4,-2.8 2,-0.2 5,-0.2 0.846 112.0 60.5 -74.4 -32.5 42.9 18.6 71.5 101 101 A R H X S+ 0 0 88 -4,-3.5 4,-1.9 -5,-0.4 -2,-0.2 0.952 109.1 39.5 -55.4 -53.2 44.8 15.3 72.2 102 102 A D H X S+ 0 0 67 -4,-2.5 4,-2.0 1,-0.2 5,-0.3 0.884 114.2 54.6 -72.3 -36.5 43.9 15.2 75.9 103 103 A I H X S+ 0 0 16 -4,-1.6 4,-3.5 -5,-0.2 5,-0.2 0.959 111.2 44.4 -55.2 -54.0 40.4 16.5 75.3 104 104 A Y H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.836 110.3 54.0 -66.5 -32.2 39.6 13.7 72.8 105 105 A T H X S+ 0 0 57 -4,-1.9 4,-0.8 -5,-0.2 -1,-0.2 0.938 117.3 37.2 -66.6 -42.8 41.1 11.0 74.9 106 106 A K H >X S+ 0 0 95 -4,-2.0 4,-3.1 2,-0.2 3,-1.0 0.946 115.8 53.7 -68.1 -50.2 39.0 12.0 77.9 107 107 A L H 3X S+ 0 0 0 -4,-3.5 4,-2.6 1,-0.3 -2,-0.2 0.897 104.5 55.0 -55.4 -45.2 35.9 12.8 75.8 108 108 A G H 3< S+ 0 0 20 -4,-2.6 -1,-0.3 24,-0.2 -2,-0.2 0.825 115.3 40.5 -58.3 -30.6 36.0 9.4 74.1 109 109 A E H << S+ 0 0 148 -3,-1.0 -2,-0.2 -4,-0.8 -1,-0.2 0.885 118.9 43.8 -81.5 -43.8 35.9 7.8 77.6 110 110 A L H < S+ 0 0 69 -4,-3.1 -2,-0.2 -5,-0.1 -3,-0.2 0.747 96.0 84.1 -79.5 -26.7 33.4 10.2 79.2 111 111 A A S < S- 0 0 8 -4,-2.6 -27,-0.1 -5,-0.3 -26,-0.1 -0.549 85.5-106.7 -86.4 142.4 30.8 10.4 76.4 112 112 A P > - 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0 0 6 -3,-2.3 -69,-0.0 3,-0.2 -34,-0.0 -0.183 52.9 -51.6 50.6-138.2 38.4 22.7 53.6 192 192 A V T >5S+ 0 0 59 3,-0.1 4,-1.6 2,-0.1 5,-0.2 0.886 131.8 47.8 -95.5 -57.5 36.9 24.5 50.6 193 193 A L H >>5S+ 0 0 81 1,-0.2 4,-3.0 2,-0.2 3,-0.5 0.925 115.8 41.9 -57.9 -53.2 36.7 28.3 51.4 194 194 A N H 3X5S+ 0 0 53 -4,-0.9 4,-2.3 1,-0.2 -1,-0.2 0.849 110.7 59.6 -62.6 -33.0 40.2 28.8 52.7 195 195 A S H 34 S+ 0 0 75 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.899 110.7 48.4 -61.2 -35.6 45.5 31.5 46.7 200 200 A L H X S+ 0 0 41 -4,-1.0 4,-2.2 -3,-0.2 -2,-0.2 0.948 114.7 44.5 -64.2 -47.6 43.7 34.7 45.7 201 201 A L H X S+ 0 0 14 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.872 111.8 52.7 -68.3 -38.3 45.0 36.7 48.7 202 202 A D H X S+ 0 0 53 -4,-3.0 4,-2.0 -5,-0.2 -1,-0.2 0.865 109.6 50.5 -60.7 -39.7 48.6 35.3 48.1 203 203 A A H X S+ 0 0 51 -4,-1.8 4,-1.9 -5,-0.3 -2,-0.2 0.911 111.5 46.4 -65.7 -44.4 48.4 36.4 44.5 204 204 A A H X S+ 0 0 4 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.918 111.3 52.3 -62.7 -43.4 47.3 40.0 45.5 205 205 A A H X S+ 0 0 4 -4,-2.3 4,-3.6 1,-0.2 5,-0.3 0.908 107.3 52.1 -62.6 -42.2 50.0 40.2 48.2 206 206 A E H X S+ 0 0 58 -4,-2.0 4,-2.5 1,-0.2 6,-0.3 0.919 108.4 51.0 -58.6 -46.3 52.7 39.2 45.7 207 207 A L H <>S+ 0 0 60 -4,-1.9 5,-2.3 2,-0.2 6,-1.1 0.883 116.0 42.5 -58.1 -39.1 51.6 41.9 43.3 208 208 A L H ><5S+ 0 0 13 -4,-2.1 3,-1.8 3,-0.2 -2,-0.2 0.968 116.2 46.1 -71.3 -52.5 51.8 44.4 46.1 209 209 A V H 3<5S+ 0 0 22 -4,-3.6 -2,-0.2 1,-0.3 -3,-0.2 0.777 111.3 52.0 -63.8 -29.2 55.0 43.2 47.6 210 210 A D T 3<5S- 0 0 61 -4,-2.5 -1,-0.3 -5,-0.3 -2,-0.2 0.365 114.7-115.2 -90.1 7.1 56.8 43.0 44.2 211 211 A G T < 5S+ 0 0 65 -3,-1.8 -3,-0.2 2,-0.2 -2,-0.1 0.744 75.7 129.9 71.2 25.8 55.8 46.6 43.4 212 212 A I S - 0 0 78 -2,-0.3 4,-2.2 -3,-0.1 5,-0.2 -0.425 41.2-103.3 -85.8 167.3 49.0 49.5 44.5 215 215 A P H > S+ 0 0 12 0, 0.0 4,-2.8 0, 0.0 18,-0.3 0.884 119.9 53.3 -57.2 -42.2 46.2 48.0 46.6 216 216 A E H > S+ 0 0 89 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.899 110.9 47.3 -59.3 -41.8 43.5 50.2 45.1 217 217 A T H > S+ 0 0 49 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.907 112.4 48.5 -68.7 -40.6 44.5 49.2 41.6 218 218 A I H X S+ 0 0 12 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.944 114.0 47.4 -65.3 -45.3 44.6 45.5 42.5 219 219 A D H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.922 110.6 49.1 -63.8 -46.5 41.2 45.7 44.2 220 220 A K H X S+ 0 0 108 -4,-2.5 4,-2.9 1,-0.2 5,-0.4 0.899 108.5 56.1 -64.0 -34.8 39.4 47.6 41.4 221 221 A T H X S+ 0 0 89 -4,-2.0 4,-2.7 -5,-0.2 -1,-0.2 0.932 110.5 44.3 -58.3 -46.2 40.8 45.1 38.9 222 222 A W H X S+ 0 0 91 -4,-1.9 4,-2.0 2,-0.2 6,-0.7 0.910 114.5 48.2 -65.9 -42.4 39.2 42.2 40.9 223 223 A R H X S+ 0 0 87 -4,-2.5 4,-1.5 1,-0.2 -2,-0.2 0.934 119.6 37.9 -65.2 -45.0 35.9 44.0 41.4 224 224 A I H < S+ 0 0 142 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.2 0.893 118.3 49.1 -71.9 -41.3 35.6 45.0 37.7 225 225 A G H < S+ 0 0 65 -4,-2.7 -2,-0.2 -5,-0.4 -1,-0.2 0.770 130.0 16.2 -74.9 -26.4 37.0 41.8 36.3 226 226 A T H < S- 0 0 77 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.462 96.0-119.7-123.2 -7.6 34.9 39.4 38.3 227 227 A G < + 0 0 61 -4,-1.5 -4,-0.2 -5,-0.4 -3,-0.1 0.482 58.3 155.0 77.5 -0.1 32.1 41.5 39.6 228 228 A A - 0 0 25 -6,-0.7 -1,-0.2 1,-0.1 -2,-0.1 -0.286 47.0-133.2 -58.6 144.8 33.1 40.6 43.1 229 229 A P S S+ 0 0 115 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.720 86.5 30.7 -76.0 -21.1 32.0 43.3 45.6 230 230 A K S S- 0 0 95 -8,-0.1 -2,-0.0 -7,-0.0 -10,-0.0 -0.999 75.8-136.3-138.1 139.9 35.3 43.6 47.4 231 231 A G > - 0 0 0 -2,-0.4 4,-2.4 -3,-0.1 3,-0.4 -0.371 41.2 -85.3 -87.3 173.2 38.9 43.1 46.3 232 232 A P H > S+ 0 0 2 0, 0.0 4,-2.6 0, 0.0 5,-0.1 0.804 126.1 47.5 -45.3 -40.2 41.7 41.2 48.0 233 233 A F H > S+ 0 0 0 -18,-0.3 4,-2.0 2,-0.2 47,-0.3 0.880 109.5 51.3 -80.6 -31.7 42.8 44.1 50.2 234 234 A E H > S+ 0 0 33 -3,-0.4 4,-1.4 2,-0.2 -1,-0.2 0.914 112.4 50.0 -61.7 -41.5 39.3 45.0 51.3 235 235 A I H X S+ 0 0 35 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.907 105.5 55.5 -62.9 -44.9 39.1 41.3 52.2 236 236 A F H X S+ 0 0 10 -4,-2.6 4,-2.3 1,-0.2 8,-0.2 0.878 105.4 53.1 -53.7 -42.4 42.4 41.5 54.1 237 237 A D H < S+ 0 0 1 -4,-2.0 37,-2.1 2,-0.2 38,-0.4 0.889 110.6 47.1 -60.0 -39.0 41.0 44.4 56.2 238 238 A I H < S+ 0 0 84 -4,-1.4 -2,-0.2 -3,-0.2 -1,-0.2 0.918 111.3 49.9 -69.7 -45.2 38.0 42.2 57.1 239 239 A V H < S- 0 0 60 -4,-2.7 -2,-0.2 -5,-0.1 -1,-0.2 0.909 120.3-112.2 -54.5 -43.6 40.1 39.1 57.9 240 240 A G X - 0 0 13 -4,-2.3 4,-2.2 -5,-0.2 33,-0.2 0.113 9.8-121.3 107.5 129.2 42.2 41.4 60.1 241 241 A L H > S+ 0 0 0 31,-2.9 4,-2.7 2,-0.2 5,-0.2 0.818 111.9 57.4 -78.8 -27.2 45.8 42.2 59.4 242 242 A T H > S+ 0 0 55 30,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.941 111.7 45.3 -63.4 -41.7 47.2 40.8 62.6 243 243 A T H > S+ 0 0 61 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.921 112.6 49.3 -64.2 -44.6 45.6 37.5 61.5 244 244 A A H X S+ 0 0 4 -4,-2.2 4,-2.5 -8,-0.2 -1,-0.2 0.878 111.1 51.5 -65.1 -35.8 46.9 37.9 58.0 245 245 A Y H X S+ 0 0 61 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.951 109.5 48.5 -64.1 -49.2 50.4 38.6 59.4 246 246 A N H X S+ 0 0 96 -4,-2.5 4,-0.6 1,-0.2 -2,-0.2 0.940 115.3 44.7 -56.3 -51.2 50.3 35.5 61.6 247 247 A I H >< S+ 0 0 91 -4,-2.4 3,-1.0 1,-0.2 -1,-0.2 0.933 115.2 47.4 -58.8 -49.1 49.2 33.3 58.7 248 248 A S H >< S+ 0 0 7 -4,-2.5 3,-1.9 1,-0.2 -1,-0.2 0.866 103.3 61.5 -62.1 -39.3 51.7 34.8 56.2 249 249 A S H 3< S+ 0 0 34 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.629 105.8 45.6 -74.0 -10.5 54.7 34.6 58.5 250 250 A V T << S+ 0 0 119 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.062 107.5 79.3-109.2 23.1 54.6 30.8 58.8 251 251 A S S < S- 0 0 45 -3,-1.9 -3,-0.1 1,-0.3 5,-0.1 -0.165 90.6 -44.8-110.7-156.5 54.0 30.4 55.1 252 252 A G > - 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