==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 01-JUL-09 3I47 . COMPND 2 MOLECULE: ENOYL COA HYDRATASE/ISOMERASE (CROTONASE); . SOURCE 2 ORGANISM_SCIENTIFIC: LEGIONELLA PNEUMOPHILA SUBSP. PNEUMOPH . AUTHOR V.N.MALASHKEVICH,R.TORO,C.MORANO,J.M.SAUDER,S.K.BURLEY,S.C.A . 259 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14416.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 194 74.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 10.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 4.2 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 . 1 0.4 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 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 110 42.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 1 0 3 0 1 0 1 1 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 3 1 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 PARALLEL BRIDGES PER LADDER . 0 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 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 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 S 0 0 160 0, 0.0 2,-1.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 133.2 23.0 56.0 65.1 2 3 A L + 0 0 120 1,-0.2 0, 0.0 2,-0.1 0, 0.0 -0.754 360.0 149.1 -81.6 97.3 26.1 54.7 66.9 3 4 A S + 0 0 56 -2,-1.2 3,-0.2 1,-0.1 -1,-0.2 0.507 44.6 79.3-115.6 -7.1 28.3 54.6 63.8 4 5 A D S S+ 0 0 43 1,-0.3 15,-3.2 -3,-0.1 2,-0.4 0.829 106.9 23.5 -72.1 -33.4 31.9 55.2 65.1 5 6 A L E S-A 18 0A 2 13,-0.2 -1,-0.3 14,-0.2 2,-0.2 -0.963 76.7-156.4-138.2 116.6 32.3 51.6 66.2 6 7 A L E -A 17 0A 68 11,-2.7 11,-2.4 -2,-0.4 2,-0.4 -0.631 7.3-168.8 -92.2 149.0 30.3 48.7 64.8 7 8 A Y E +A 16 0A 58 -2,-0.2 2,-0.3 9,-0.2 9,-0.2 -0.965 16.6 149.9-141.8 123.5 29.7 45.5 66.6 8 9 A E E -A 15 0A 105 7,-1.8 7,-3.3 -2,-0.4 2,-0.5 -0.983 33.5-133.2-148.0 157.7 28.2 42.2 65.2 9 10 A I E +A 14 0A 69 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.962 22.4 175.6-114.4 127.8 28.4 38.5 65.8 10 11 A Q E > -A 13 0A 78 3,-2.5 3,-2.5 -2,-0.5 -2,-0.0 -0.991 70.0 -23.8-128.2 125.4 28.9 36.0 62.9 11 12 A D T 3 S- 0 0 94 -2,-0.4 189,-0.1 1,-0.3 3,-0.1 0.869 127.9 -45.6 42.6 52.8 29.3 32.2 63.4 12 13 A K T 3 S+ 0 0 73 1,-0.2 37,-3.3 35,-0.2 38,-1.9 0.537 114.9 118.2 68.0 13.0 30.7 32.6 67.0 13 14 A V E < -Ab 10 50A 2 -3,-2.5 -3,-2.5 35,-0.2 2,-0.5 -0.937 54.8-149.7-109.4 120.8 33.0 35.4 66.0 14 15 A G E -Ab 9 51A 0 36,-3.0 38,-3.1 -2,-0.5 2,-0.5 -0.795 15.6-159.2 -88.0 126.9 32.5 38.8 67.6 15 16 A L E -Ab 8 52A 0 -7,-3.3 -7,-1.8 -2,-0.5 2,-0.6 -0.942 11.9-171.8-116.1 115.9 33.6 41.6 65.2 16 17 A L E -Ab 7 53A 2 36,-3.0 38,-2.9 -2,-0.5 2,-0.5 -0.948 12.9-168.2-103.0 121.8 34.4 45.1 66.4 17 18 A T E -Ab 6 54A 5 -11,-2.4 -11,-2.7 -2,-0.6 2,-0.3 -0.933 18.8-140.5-119.3 114.1 34.9 47.5 63.5 18 19 A M E +Ab 5 55A 2 36,-2.6 38,-2.8 -2,-0.5 -13,-0.2 -0.548 25.4 179.5 -66.6 126.5 36.4 50.9 63.8 19 20 A N + 0 0 36 -15,-3.2 2,-1.6 -2,-0.3 3,-0.2 0.013 37.6 120.7-131.5 27.3 34.3 53.0 61.5 20 21 A R > + 0 0 21 -16,-0.3 5,-2.5 1,-0.2 3,-0.4 -0.566 34.5 164.5 -86.3 70.4 35.5 56.6 61.6 21 22 A I T > 5 + 0 0 86 -2,-1.6 3,-1.3 1,-0.2 37,-0.3 0.905 67.4 49.2 -60.8 -45.7 36.2 56.5 57.9 22 23 A S T 3 5S+ 0 0 109 1,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.782 116.7 42.9 -67.7 -26.0 36.6 60.2 57.3 23 24 A K T > 5S- 0 0 114 -3,-0.4 3,-1.4 3,-0.1 -1,-0.3 0.261 110.2-120.4-101.0 8.5 39.0 60.6 60.2 24 25 A H T < 5 - 0 0 68 -3,-1.3 38,-2.4 -4,-0.3 39,-0.3 0.824 63.5 -68.4 54.2 36.0 41.0 57.4 59.4 25 26 A N T 3 - 0 0 21 36,-0.2 4,-2.1 -2,-0.1 5,-0.2 -0.925 56.2 -97.2-146.2 177.2 40.6 59.6 71.1 29 30 A N H > S+ 0 0 67 -2,-0.3 4,-1.6 1,-0.2 5,-0.1 0.800 119.6 55.6 -68.6 -26.8 39.3 58.7 74.6 30 31 A Q H > S+ 0 0 114 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.956 109.5 43.7 -69.5 -50.7 35.6 58.5 73.3 31 32 A L H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.919 114.9 50.3 -60.4 -44.2 36.4 55.9 70.5 32 33 A L H X S+ 0 0 11 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.838 107.3 53.8 -66.2 -32.0 38.5 53.9 72.9 33 34 A T H X S+ 0 0 54 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.921 107.3 51.4 -66.2 -42.9 35.8 53.9 75.5 34 35 A E H X S+ 0 0 32 -4,-2.2 4,-2.4 1,-0.2 5,-0.2 0.915 109.4 51.2 -55.4 -45.7 33.4 52.5 73.0 35 36 A M H X S+ 0 0 3 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.912 107.1 52.9 -59.9 -43.8 35.9 49.8 72.2 36 37 A R H X S+ 0 0 85 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.916 111.1 46.7 -56.8 -46.8 36.2 48.9 75.9 37 38 A I H X S+ 0 0 102 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.938 114.6 44.8 -64.8 -47.9 32.5 48.5 76.3 38 39 A R H X S+ 0 0 70 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.889 112.9 51.9 -64.9 -39.3 32.0 46.4 73.1 39 40 A L H X S+ 0 0 3 -4,-2.7 4,-2.8 -5,-0.2 5,-0.2 0.934 108.6 51.1 -60.6 -45.6 35.1 44.2 74.0 40 41 A D H X S+ 0 0 96 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.909 109.6 50.7 -57.2 -44.4 33.6 43.6 77.5 41 42 A S H X S+ 0 0 51 -4,-2.2 4,-0.7 1,-0.2 -1,-0.2 0.930 112.1 46.4 -59.2 -46.4 30.3 42.5 75.9 42 43 A A H >< S+ 0 0 0 -4,-2.3 3,-0.8 1,-0.2 6,-0.2 0.902 110.6 52.3 -65.4 -41.6 32.1 40.1 73.5 43 44 A I H 3< S+ 0 0 34 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.862 115.7 41.4 -61.8 -34.3 34.3 38.6 76.3 44 45 A N H 3< S+ 0 0 113 -4,-1.8 2,-0.7 -5,-0.2 -1,-0.2 0.433 91.4 100.7 -97.0 -0.1 31.2 38.0 78.4 45 46 A D X< - 0 0 41 -3,-0.8 3,-2.2 -4,-0.7 -4,-0.0 -0.778 58.2-157.5 -90.9 113.4 28.9 36.7 75.6 46 47 A T T 3 S+ 0 0 130 -2,-0.7 -1,-0.1 1,-0.3 -4,-0.1 0.680 92.2 66.4 -63.7 -16.5 28.7 32.9 75.6 47 48 A N T 3 S+ 0 0 99 2,-0.0 2,-0.5 -3,-0.0 -1,-0.3 0.541 91.7 76.7 -77.5 -8.6 27.7 33.1 71.9 48 49 A V < + 0 0 3 -3,-2.2 -35,-0.2 -6,-0.2 3,-0.1 -0.910 42.8 162.6-109.0 127.7 31.2 34.5 71.1 49 50 A R S S+ 0 0 47 -37,-3.3 2,-0.4 -2,-0.5 -36,-0.2 0.673 71.5 32.7-106.3 -32.1 34.3 32.2 70.9 50 51 A V E -b 13 0A 1 -38,-1.9 -36,-3.0 49,-0.2 2,-0.5 -0.981 68.0-149.3-132.1 140.5 36.7 34.5 68.9 51 52 A I E -bc 14 101A 0 49,-2.6 51,-2.5 -2,-0.4 2,-0.4 -0.947 10.1-167.5-114.1 130.2 37.1 38.3 68.9 52 53 A V E -bc 15 102A 0 -38,-3.1 -36,-3.0 -2,-0.5 2,-0.6 -0.966 7.6-161.3-117.0 128.1 38.2 40.3 65.9 53 54 A L E +bc 16 103A 5 49,-3.0 51,-2.8 -2,-0.4 2,-0.2 -0.955 31.9 149.7-102.5 121.4 39.2 44.0 66.0 54 55 A K E -b 17 0A 19 -38,-2.9 -36,-2.6 -2,-0.6 2,-0.3 -0.753 30.0-134.4-141.4-174.7 39.1 45.4 62.5 55 56 A A E -b 18 0A 6 -38,-0.3 2,-0.2 -2,-0.2 -36,-0.2 -0.994 3.9-139.4-149.7 147.6 38.5 48.7 60.6 56 57 A N + 0 0 57 -38,-2.8 3,-0.3 -2,-0.3 -36,-0.1 -0.595 66.7 34.2 -97.6 168.8 36.7 50.3 57.7 57 58 A G S S- 0 0 39 -2,-0.2 -2,-0.1 1,-0.2 -36,-0.1 -0.325 110.0 -45.4 82.3-166.9 38.2 52.9 55.4 58 59 A K S S+ 0 0 150 -37,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.811 117.5 39.8 -70.6 -32.7 41.8 53.4 54.2 59 60 A H - 0 0 32 -3,-0.3 3,-0.2 48,-0.2 48,-0.2 -0.958 59.7-142.9-134.4 137.5 43.5 52.9 57.6 60 61 A F S S- 0 0 0 46,-2.4 49,-0.2 -2,-0.4 2,-0.2 0.954 99.8 -25.6 -55.0 -56.1 43.4 50.8 60.7 61 62 A S B -g 109 0C 0 47,-2.7 49,-2.9 45,-0.2 -1,-0.2 -0.679 55.0-161.7-160.9 115.7 44.3 53.9 62.6 62 63 A A - 0 0 36 -38,-2.4 2,-0.3 -3,-0.2 47,-0.1 0.587 61.5 -83.9 -71.5 -10.4 46.3 56.8 61.1 63 64 A G S S- 0 0 15 -39,-0.3 -36,-2.6 -38,-0.2 2,-0.3 -0.996 75.9 -14.2 143.4-150.8 47.3 58.2 64.6 64 65 A A B S-f 27 0B 42 -2,-0.3 -36,-0.2 -38,-0.3 2,-0.1 -0.695 70.7-102.6 -92.6 143.9 45.7 60.4 67.2 65 66 A D > - 0 0 9 -38,-3.0 4,-2.5 -2,-0.3 5,-0.1 -0.439 25.5-136.7 -64.5 134.2 42.7 62.5 66.6 66 67 A L H > S+ 0 0 138 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.833 102.2 51.3 -67.9 -34.7 43.7 66.2 66.1 67 68 A T H > S+ 0 0 99 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.939 113.1 46.1 -65.2 -46.6 40.8 67.6 68.2 68 69 A W H > S+ 0 0 45 1,-0.2 4,-3.2 2,-0.2 -2,-0.2 0.898 109.2 55.8 -61.2 -41.2 41.7 65.3 71.0 69 70 A M H X S+ 0 0 55 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.913 107.3 48.5 -60.5 -42.0 45.4 66.1 70.6 70 71 A Q H X S+ 0 0 122 -4,-2.0 4,-0.7 2,-0.2 -1,-0.2 0.911 113.8 47.2 -63.6 -40.6 44.7 69.9 71.1 71 72 A S H >< S+ 0 0 60 -4,-2.0 3,-1.2 1,-0.2 4,-0.3 0.943 112.2 49.7 -63.1 -47.6 42.6 69.1 74.2 72 73 A M H >< S+ 0 0 35 -4,-3.2 3,-1.6 1,-0.3 -2,-0.2 0.839 98.9 65.6 -63.4 -34.2 45.3 66.8 75.6 73 74 A A H 3< S+ 0 0 65 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.788 106.0 45.7 -57.7 -27.2 48.1 69.4 75.1 74 75 A N T << S+ 0 0 125 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.422 89.6 114.6 -97.8 -1.3 46.2 71.5 77.7 75 76 A F < - 0 0 64 -3,-1.6 2,-0.1 -4,-0.3 -3,-0.0 -0.388 64.7-123.9 -67.1 146.5 45.6 68.7 80.2 76 77 A T > - 0 0 76 -2,-0.1 4,-2.6 1,-0.1 5,-0.2 -0.316 35.9 -98.8 -71.9 170.3 47.2 68.7 83.7 77 78 A E H > S+ 0 0 178 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.918 126.7 49.5 -60.2 -42.1 49.3 65.7 84.7 78 79 A E H > S+ 0 0 107 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.893 110.5 49.6 -66.3 -38.8 46.4 64.2 86.6 79 80 A E H > S+ 0 0 96 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.881 110.4 52.0 -65.3 -38.5 44.0 64.8 83.6 80 81 A N H X S+ 0 0 46 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.846 105.8 54.1 -64.5 -37.3 46.6 63.0 81.4 81 82 A L H X S+ 0 0 89 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.947 111.0 45.3 -61.0 -49.2 46.8 60.1 83.8 82 83 A E H X S+ 0 0 128 -4,-1.9 4,-0.5 1,-0.2 -2,-0.2 0.922 115.5 47.7 -58.7 -47.2 43.0 59.6 83.6 83 84 A D H >X S+ 0 0 22 -4,-2.4 3,-1.4 1,-0.2 4,-0.8 0.929 110.8 50.3 -61.2 -46.0 43.0 60.0 79.8 84 85 A S H 3X S+ 0 0 52 -4,-2.8 4,-2.5 1,-0.3 -1,-0.2 0.781 100.3 65.1 -66.3 -27.9 45.9 57.5 79.4 85 86 A L H 3X S+ 0 0 84 -4,-1.7 4,-2.9 2,-0.2 -1,-0.3 0.666 89.8 67.2 -70.9 -15.9 44.2 54.9 81.5 86 87 A V H < S+ 0 0 1 -4,-2.4 3,-1.4 1,-0.2 -1,-0.2 0.958 112.3 47.9 -59.3 -49.6 42.4 42.8 75.4 95 96 A S H 3< S+ 0 0 12 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.786 110.8 51.9 -65.1 -28.8 45.4 41.0 76.8 96 97 A Q H 3< S+ 0 0 118 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.486 78.3 123.6 -86.4 -6.4 43.3 39.4 79.6 97 98 A S << - 0 0 3 -3,-1.4 4,-0.1 -4,-0.6 -3,-0.0 -0.373 51.9-155.3 -56.0 126.4 40.6 38.0 77.3 98 99 A P S S+ 0 0 74 0, 0.0 -1,-0.2 0, 0.0 113,-0.2 0.744 77.8 76.7 -72.8 -22.7 40.4 34.2 77.9 99 100 A K S S- 0 0 19 1,-0.1 -49,-0.2 112,-0.1 -50,-0.1 -0.569 101.2 -90.0 -84.1 150.4 39.0 34.0 74.3 100 101 A P - 0 0 11 0, 0.0 -49,-2.6 0, 0.0 2,-0.4 -0.334 42.8-155.7 -58.0 137.5 41.3 34.2 71.2 101 102 A T E -c 51 0A 2 -51,-0.2 21,-1.8 -4,-0.1 20,-0.5 -0.962 9.8-171.6-121.2 138.9 41.8 37.8 69.9 102 103 A I E -cd 52 122A 0 -51,-2.5 -49,-3.0 -2,-0.4 2,-0.4 -0.995 10.9-155.3-132.9 129.7 42.7 38.8 66.4 103 104 A A E -cd 53 123A 0 19,-2.7 21,-2.9 -2,-0.4 2,-0.6 -0.915 7.6-159.1-102.1 133.5 43.6 42.2 65.0 104 105 A M E - d 0 124A 12 -51,-2.8 2,-0.5 -2,-0.4 -49,-0.2 -0.959 15.4-166.3-116.1 113.2 43.0 42.7 61.2 105 106 A V E + d 0 125A 0 19,-3.2 21,-2.2 -2,-0.6 2,-0.3 -0.911 15.8 169.6-118.0 118.7 45.2 45.6 59.9 106 107 A Q - 0 0 27 -2,-0.5 -46,-2.4 19,-0.2 -45,-0.2 -0.864 59.6 -15.7-113.8 152.5 44.9 47.4 56.6 107 108 A G S S+ 0 0 10 -2,-0.3 23,-2.2 -48,-0.2 2,-0.3 -0.135 115.9 4.8 57.3-147.2 46.8 50.6 55.7 108 109 A A E - h 0 130C 1 21,-0.2 -47,-2.7 -50,-0.1 2,-0.4 -0.516 48.5-179.9 -78.0 133.8 48.4 52.7 58.4 109 110 A A E +gh 61 131C 0 21,-2.5 23,-1.4 -2,-0.3 2,-0.5 -0.860 23.2 169.6-125.9 89.7 48.5 51.5 62.1 110 111 A F E > - h 0 132C 39 -49,-2.9 3,-0.8 -2,-0.4 2,-0.4 -0.919 49.4 -25.6-111.5 126.5 50.3 54.4 63.7 111 112 A G T >> S+ 0 0 4 21,-3.0 4,-1.4 -2,-0.5 3,-0.8 -0.589 133.3 12.8 83.2-130.0 50.6 54.9 67.5 112 113 A G H 3> S+ 0 0 15 -2,-0.4 4,-1.7 1,-0.2 -1,-0.3 0.846 125.6 60.4 -50.6 -39.4 47.9 53.4 69.6 113 114 A G H <> S+ 0 0 0 -3,-0.8 4,-1.3 1,-0.2 -1,-0.2 0.876 101.4 52.3 -60.0 -39.1 46.6 51.3 66.7 114 115 A A H <> S+ 0 0 0 -3,-0.8 4,-1.3 18,-0.3 -1,-0.2 0.867 106.8 55.7 -64.0 -34.8 50.0 49.6 66.3 115 116 A G H X S+ 0 0 0 -4,-1.4 4,-2.0 1,-0.2 -2,-0.2 0.881 99.3 59.1 -63.3 -39.8 49.7 48.7 70.0 116 117 A L H X S+ 0 0 0 -4,-1.7 4,-1.7 1,-0.2 -1,-0.2 0.901 102.2 54.1 -57.6 -40.3 46.3 47.1 69.5 117 118 A A H < S+ 0 0 2 -4,-1.3 -1,-0.2 1,-0.2 -14,-0.2 0.893 110.6 46.8 -59.1 -40.9 47.9 44.6 67.0 118 119 A A H < S+ 0 0 7 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.817 108.4 54.6 -71.4 -31.5 50.4 43.7 69.7 119 120 A A H < S+ 0 0 1 -4,-2.0 -1,-0.2 32,-0.0 -2,-0.2 0.808 96.0 80.2 -73.7 -30.9 47.9 43.3 72.5 120 121 A C S < S- 0 0 9 -4,-1.7 -18,-0.1 -5,-0.2 3,-0.1 -0.365 87.8-123.0 -70.4 156.6 45.8 40.8 70.5 121 122 A D S S+ 0 0 55 -20,-0.5 2,-0.4 1,-0.2 -19,-0.2 0.886 95.5 21.6 -64.0 -39.8 47.0 37.2 70.3 122 123 A I E -d 102 0A 25 -21,-1.8 -19,-2.7 57,-0.0 2,-0.4 -0.982 65.3-163.8-135.3 137.7 47.2 37.2 66.5 123 124 A A E -d 103 0A 0 -2,-0.4 57,-2.6 -21,-0.2 58,-1.0 -0.994 2.8-166.3-126.8 136.4 47.5 40.0 64.0 124 125 A I E -de 104 181A 0 -21,-2.9 -19,-3.2 -2,-0.4 2,-0.4 -0.985 11.8-168.2-120.4 125.8 46.8 39.7 60.3 125 126 A A E -de 105 182A 0 56,-2.7 58,-2.5 -2,-0.5 -19,-0.2 -0.901 21.4-124.9-117.8 145.3 48.0 42.5 57.9 126 127 A S E > - 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0 0 81 -5,-2.5 -1,-0.3 -6,-0.1 -2,-0.1 -0.550 59.1-130.2-114.5-179.1 56.4 61.8 73.8 141 142 A I - 0 0 127 -2,-0.2 2,-1.9 -6,-0.1 3,-0.3 -0.973 20.8-120.9-134.8 147.7 57.0 58.1 74.6 142 143 A P > + 0 0 12 0, 0.0 4,-1.2 0, 0.0 20,-0.0 -0.365 57.9 148.0 -82.4 59.6 54.9 55.0 73.7 143 144 A A T 4 + 0 0 54 -2,-1.9 3,-0.3 1,-0.2 -3,-0.0 0.931 61.4 45.4 -67.8 -51.0 54.5 54.1 77.4 144 145 A V T 4 S+ 0 0 46 -3,-0.3 4,-0.3 1,-0.2 -1,-0.2 0.892 118.5 40.9 -65.6 -39.6 51.1 52.5 77.5 145 146 A I T >> S+ 0 0 4 1,-0.2 4,-2.1 2,-0.1 3,-0.6 0.681 93.0 91.5 -80.0 -15.2 51.5 50.2 74.5 146 147 A S H 3X S+ 0 0 35 -4,-1.2 4,-3.0 -3,-0.3 5,-0.3 0.822 78.1 53.8 -57.1 -42.1 55.1 49.3 75.3 147 148 A P H 3> S+ 0 0 79 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.922 114.2 44.0 -60.0 -37.1 54.6 46.1 77.4 148 149 A Y H <> S+ 0 0 26 -3,-0.6 4,-2.2 -4,-0.3 -2,-0.2 0.903 115.1 47.5 -71.9 -41.7 52.6 44.6 74.6 149 150 A V H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 5,-0.5 0.939 112.7 48.5 -65.8 -46.2 54.9 45.6 71.8 150 151 A V H X S+ 0 0 54 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.916 112.8 49.4 -62.7 -39.8 58.0 44.4 73.7 151 152 A R H < S+ 0 0 162 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.911 115.2 44.4 -61.0 -43.1 56.3 41.1 74.4 152 153 A A H < S+ 0 0 32 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.908 132.2 14.4 -70.4 -45.0 55.3 40.7 70.8 153 154 A I H < S- 0 0 18 -4,-2.7 4,-0.5 1,-0.1 -3,-0.2 0.461 108.4-109.8-116.3 -5.7 58.5 41.7 69.0 154 155 A G X - 0 0 30 -4,-1.9 4,-2.3 -5,-0.5 5,-0.2 0.132 31.7 -80.6 88.6 154.2 61.2 41.6 71.7 155 156 A E H > S+ 0 0 138 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.858 122.4 56.6 -55.4 -43.6 63.1 44.3 73.5 156 157 A R H > S+ 0 0 217 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.951 114.2 35.7 -59.8 -52.3 65.8 44.7 70.8 157 158 A A H > S+ 0 0 15 -4,-0.5 4,-2.5 2,-0.2 5,-0.2 0.904 118.1 52.1 -71.4 -39.7 63.3 45.5 67.9 158 159 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.936 108.4 50.4 -62.4 -47.4 61.0 47.5 70.1 159 160 A K H X S+ 0 0 93 -4,-2.9 4,-2.2 -5,-0.2 -1,-0.2 0.925 112.0 49.2 -56.1 -47.0 63.7 49.7 71.5 160 161 A M H X S+ 0 0 70 -4,-1.9 4,-2.2 -5,-0.2 5,-0.2 0.945 113.6 43.9 -55.7 -53.6 64.9 50.4 67.9 161 162 A L H X S+ 0 0 2 -4,-2.5 4,-1.8 1,-0.2 -28,-0.3 0.819 113.1 51.5 -71.0 -29.6 61.5 51.3 66.6 162 163 A F H < S+ 0 0 30 -4,-2.6 -26,-0.4 -5,-0.2 -1,-0.2 0.905 114.0 44.3 -67.6 -42.5 60.6 53.4 69.6 163 164 A M H < S+ 0 0 133 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.844 121.9 36.6 -72.0 -35.2 63.8 55.4 69.3 164 165 A S H < S- 0 0 53 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.762 83.2-150.1 -88.6 -28.3 63.7 55.9 65.5 165 166 A A < + 0 0 0 -4,-1.8 -3,-0.1 -5,-0.2 -4,-0.1 0.753 40.0 165.1 54.9 26.8 59.9 56.4 65.0 166 167 A E - 0 0 83 -5,-0.3 -33,-0.5 -6,-0.2 2,-0.4 -0.400 40.8-117.3 -71.1 149.2 60.5 54.8 61.6 167 168 A V E -I 132 0C 80 -35,-0.1 2,-0.4 -3,-0.1 -35,-0.2 -0.702 32.3-165.1 -81.4 134.5 57.6 53.5 59.5 168 169 A F E -I 131 0C 8 -37,-2.6 -37,-2.9 -2,-0.4 -7,-0.0 -0.981 12.3-126.5-126.0 141.0 57.9 49.7 58.9 169 170 A D E > -I 130 0C 88 -2,-0.4 4,-2.6 -39,-0.2 -39,-0.2 -0.091 30.6 -97.5 -81.5 177.0 56.0 47.7 56.3 170 171 A A H > S+ 0 0 0 -41,-1.1 4,-2.4 -43,-0.5 9,-0.2 0.883 123.1 54.4 -64.2 -38.6 53.8 44.6 56.6 171 172 A T H > S+ 0 0 92 -44,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.905 110.9 46.2 -60.0 -42.2 56.7 42.3 55.6 172 173 A R H > S+ 0 0 108 2,-0.2 4,-1.9 1,-0.2 6,-0.2 0.911 110.6 51.8 -66.2 -43.2 58.8 43.8 58.3 173 174 A A H <>S+ 0 0 0 -4,-2.6 5,-2.0 1,-0.2 6,-1.4 0.888 111.7 49.0 -59.9 -36.3 56.0 43.5 60.9 174 175 A Y H ><5S+ 0 0 117 -4,-2.4 3,-1.3 4,-0.2 -2,-0.2 0.925 108.9 50.3 -67.3 -46.1 55.7 39.9 59.9 175 176 A S H 3<5S+ 0 0 63 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.811 112.4 48.9 -66.7 -25.7 59.4 39.2 60.2 176 177 A L T 3<5S- 0 0 24 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.500 114.2-118.5 -88.3 -5.2 59.4 40.7 63.7 177 178 A N T < 5S+ 0 0 107 -3,-1.3 -3,-0.2 2,-0.4 -2,-0.1 0.569 82.5 120.3 74.3 13.8 56.3 38.7 64.7 178 179 A L S - 0 0 83 0, 0.0 3,-1.3 0, 0.0 4,-0.2 -0.243 43.4-124.3 -57.6 140.3 46.6 40.2 49.7 185 186 A D G > S+ 0 0 64 1,-0.2 3,-1.2 2,-0.2 4,-0.3 0.865 105.4 50.7 -48.7 -49.5 44.9 43.6 50.2 186 187 A D G 3 S+ 0 0 149 1,-0.3 -1,-0.2 2,-0.1 4,-0.2 0.595 116.1 41.2 -78.6 -8.0 41.6 42.8 48.5 187 188 A T G <> S+ 0 0 65 -3,-1.3 4,-2.8 2,-0.1 -1,-0.3 0.132 76.4 111.8-122.6 21.6 41.0 39.6 50.4 188 189 A L H <> S+ 0 0 7 -3,-1.2 4,-2.4 2,-0.2 5,-0.2 0.934 83.1 45.2 -57.8 -49.3 42.1 40.6 53.9 189 190 A L H > S+ 0 0 67 -4,-0.3 4,-2.9 2,-0.2 5,-0.3 0.948 113.5 48.9 -60.8 -49.5 38.5 40.4 55.3 190 191 A E H > S+ 0 0 105 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.921 113.2 47.6 -59.3 -45.4 37.7 37.1 53.7 191 192 A F H X S+ 0 0 70 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.936 113.7 47.9 -57.9 -48.5 41.0 35.6 55.0 192 193 A T H X S+ 0 0 0 -4,-2.4 4,-2.8 -5,-0.2 5,-0.2 0.912 110.5 49.7 -63.8 -45.1 40.4 36.9 58.5 193 194 A L H X S+ 0 0 38 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.913 114.0 45.9 -62.0 -41.2 36.8 35.7 58.7 194 195 A K H X S+ 0 0 147 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.2 0.898 113.8 48.4 -67.6 -40.3 37.7 32.2 57.6 195 196 A Y H X S+ 0 0 57 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.912 113.4 46.8 -68.2 -42.6 40.7 32.0 59.9 196 197 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.912 110.9 52.8 -64.8 -41.9 38.7 33.2 62.9 197 198 A S H X S+ 0 0 28 -4,-2.4 4,-1.2 -5,-0.2 -2,-0.2 0.902 105.7 54.9 -60.7 -41.4 35.9 30.8 62.0 198 199 A Q H < S+ 0 0 118 -4,-2.2 3,-0.4 1,-0.2 4,-0.4 0.912 110.2 44.6 -58.8 -45.0 38.4 27.9 61.9 199 200 A I H >< S+ 0 0 28 -4,-1.8 3,-1.4 1,-0.2 -1,-0.2 0.905 110.0 56.2 -63.4 -39.4 39.6 28.7 65.5 200 201 A S H 3< S+ 0 0 1 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.701 104.9 54.3 -68.0 -18.3 35.9 29.1 66.6 201 202 A N T 3< S+ 0 0 54 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.480 87.8 93.7 -97.0 -3.1 35.3 25.6 65.3 202 203 A N S < S- 0 0 91 -3,-1.4 5,-0.1 -4,-0.4 -3,-0.0 -0.460 104.4 -68.7 -76.1 161.5 38.1 24.0 67.3 203 204 A A > - 0 0 13 1,-0.1 4,-2.4 -2,-0.1 5,-0.2 -0.314 50.1-142.5 -56.5 122.9 37.1 22.5 70.7 204 205 A P H > S+ 0 0 23 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.880 94.6 42.4 -66.8 -39.9 36.2 25.6 72.8 205 206 A E H > S+ 0 0 92 2,-0.2 4,-3.2 1,-0.2 5,-0.2 0.923 114.5 52.4 -69.5 -41.8 37.6 24.6 76.2 206 207 A A H > S+ 0 0 30 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.890 109.0 50.6 -58.7 -40.6 40.7 23.1 74.6 207 208 A V H X S+ 0 0 29 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.953 114.4 43.0 -63.4 -49.8 41.3 26.4 72.7 208 209 A K H X S+ 0 0 69 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.911 114.4 50.3 -63.5 -41.4 41.0 28.5 75.9 209 210 A N H X S+ 0 0 62 -4,-3.2 4,-2.6 1,-0.2 -1,-0.2 0.860 108.2 53.7 -63.9 -35.8 43.0 26.0 77.9 210 211 A S H X S+ 0 0 67 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.867 107.7 50.2 -68.7 -36.2 45.8 26.1 75.3 211 212 A K H X S+ 0 0 26 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.951 113.0 46.2 -62.3 -48.3 46.0 29.9 75.5 212 213 A Q H X S+ 0 0 120 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.886 111.8 53.0 -60.7 -41.7 46.2 29.6 79.3 213 214 A L H X S+ 0 0 63 -4,-2.6 4,-2.7 2,-0.2 5,-0.3 0.915 108.0 48.2 -60.1 -49.8 48.9 26.8 79.0 214 215 A A H X S+ 0 0 62 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.921 113.9 48.2 -59.6 -43.6 51.2 28.8 76.6 215 216 A Q H < S+ 0 0 102 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.883 113.5 48.1 -61.9 -39.6 50.9 31.8 79.0 216 217 A Y H < S+ 0 0 86 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.914 112.1 44.7 -71.9 -46.4 51.7 29.6 82.0 217 218 A V H >< S+ 0 0 50 -4,-2.7 3,-2.2 -5,-0.1 -1,-0.2 0.794 85.9 113.3 -73.4 -24.9 54.7 27.7 80.7 218 219 A A T 3< S- 0 0 49 -4,-1.5 3,-0.1 -5,-0.3 -3,-0.0 -0.164 91.8 -2.6 -52.4 131.1 56.4 30.8 79.3 219 220 A N T 3 S+ 0 0 177 1,-0.2 2,-0.3 3,-0.0 -1,-0.3 0.653 99.7 130.5 59.7 17.7 59.6 31.8 81.1 220 221 A K < - 0 0 90 -3,-2.2 -1,-0.2 1,-0.0 2,-0.1 -0.805 68.2-101.1 -95.0 146.5 59.2 28.9 83.7 221 222 A K - 0 0 164 -2,-0.3 2,-1.5 1,-0.1 5,-0.2 -0.429 30.1-127.6 -62.6 133.4 62.2 26.6 84.4 222 223 A I + 0 0 146 -2,-0.1 2,-0.2 4,-0.1 -1,-0.1 -0.681 58.3 138.5 -87.2 86.1 61.7 23.3 82.6 223 224 A D S > S- 0 0 56 -2,-1.5 4,-2.3 1,-0.0 3,-0.2 -0.600 71.6 -84.8-120.2-177.5 62.2 21.0 85.5 224 225 A E H > S+ 0 0 154 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.865 125.3 57.9 -62.0 -37.1 60.6 17.8 86.9 225 226 A E H > S+ 0 0 134 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.928 109.3 44.3 -53.6 -48.9 57.9 19.9 88.7 226 227 A L H > S+ 0 0 21 -3,-0.2 4,-2.7 -5,-0.2 -2,-0.2 0.892 111.0 53.8 -67.3 -40.1 56.8 21.4 85.3 227 228 A V H X S+ 0 0 81 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.951 111.3 45.7 -57.4 -49.5 57.0 18.1 83.5 228 229 A R H X S+ 0 0 155 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.895 111.7 52.6 -61.4 -42.3 54.6 16.5 86.1 229 230 A Y H X S+ 0 0 66 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.938 110.7 46.7 -58.5 -48.1 52.3 19.5 86.0 230 231 A T H X S+ 0 0 54 -4,-2.7 4,-2.0 1,-0.2 5,-0.2 0.902 111.4 51.4 -64.5 -39.4 52.0 19.3 82.2 231 232 A A H X S+ 0 0 55 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.886 110.4 48.6 -64.9 -39.3 51.4 15.5 82.3 232 233 A S H X S+ 0 0 69 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.847 107.4 57.3 -68.2 -32.7 48.6 16.0 84.9 233 234 A L H X S+ 0 0 67 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.938 111.2 40.0 -65.4 -46.6 47.1 18.7 82.8 234 235 A I H X S+ 0 0 83 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.872 111.9 57.6 -70.1 -35.3 46.7 16.5 79.7 235 236 A A H X S+ 0 0 51 -4,-2.0 4,-1.0 -5,-0.2 -2,-0.2 0.929 110.0 45.0 -57.6 -43.8 45.6 13.5 81.8 236 237 A H H X S+ 0 0 143 -4,-2.3 4,-0.6 1,-0.2 3,-0.4 0.897 113.2 50.2 -66.5 -41.6 42.8 15.7 83.2 237 238 A K H >< S+ 0 0 41 -4,-2.0 3,-0.6 1,-0.2 6,-0.5 0.858 103.4 59.6 -67.2 -34.2 41.8 16.9 79.7 238 239 A R H 3< S+ 0 0 156 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.828 110.9 40.8 -63.9 -32.1 41.7 13.4 78.2 239 240 A V H 3< S+ 0 0 103 -4,-1.0 -1,-0.2 -3,-0.4 -2,-0.2 0.462 92.5 110.3 -96.1 -4.2 39.0 12.4 80.7 240 241 A S S S+ 0 0 150 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.914 119.6 47.7 -55.5 -42.9 33.7 15.6 78.6 242 243 A E H > S+ 0 0 28 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.901 111.9 48.1 -66.9 -42.1 35.1 17.6 75.8 243 244 A G H > S+ 0 0 15 -6,-0.5 4,-2.4 2,-0.2 5,-0.2 0.915 113.0 48.8 -64.9 -42.4 38.3 15.5 75.4 244 245 A Q H X S+ 0 0 109 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.902 112.5 48.4 -64.2 -40.2 36.2 12.3 75.4 245 246 A E H X S+ 0 0 27 -4,-2.2 4,-2.7 -5,-0.2 -2,-0.2 0.913 111.6 50.0 -63.3 -43.3 33.8 13.7 72.8 246 247 A G H X S+ 0 0 19 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.898 112.9 45.5 -64.8 -40.6 36.7 14.8 70.7 247 248 A L H X S+ 0 0 84 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.924 113.6 49.2 -68.5 -44.4 38.4 11.4 70.8 248 249 A K H X S+ 0 0 107 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.937 112.3 48.4 -59.5 -48.4 35.1 9.6 70.1 249 250 A A H X>S+ 0 0 4 -4,-2.7 5,-2.7 1,-0.2 4,-0.8 0.905 113.8 46.8 -59.8 -44.4 34.3 11.8 67.2 250 251 A F H <5S+ 0 0 163 -4,-2.1 3,-0.5 3,-0.2 -1,-0.2 0.925 114.5 45.5 -64.3 -45.6 37.8 11.4 65.7 251 252 A L H <5S+ 0 0 127 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.804 120.4 40.3 -69.6 -29.7 37.9 7.6 66.2 252 253 A N H <5S- 0 0 86 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.444 108.1-123.0 -95.3 -3.8 34.3 7.2 64.7 253 254 A K T <5 + 0 0 199 -4,-0.8 2,-0.3 -3,-0.5 -3,-0.2 0.928 66.4 135.3 55.7 50.0 34.9 9.8 62.0 254 255 A E < - 0 0 116 -5,-2.7 -1,-0.2 -6,-0.1 -2,-0.1 -0.812 64.0 -91.9-122.0 162.7 31.9 11.9 63.2 255 256 A I - 0 0 137 -2,-0.3 -5,-0.0 -3,-0.1 -9,-0.0 -0.626 44.7-118.6 -77.8 125.6 31.4 15.6 63.8 256 257 A P > - 0 0 26 0, 0.0 3,-1.8 0, 0.0 -10,-0.1 -0.331 21.1-118.5 -63.8 149.4 32.2 16.7 67.4 257 258 A N T 3 S+ 0 0 114 1,-0.3 -2,-0.0 -15,-0.1 -15,-0.0 0.580 105.7 73.3 -71.6 -11.6 29.3 18.2 69.4 258 259 A W T 3 0 0 42 -16,-0.1 -1,-0.3 -57,-0.1 -56,-0.0 0.607 360.0 360.0 -75.9 -11.5 30.9 21.6 69.9 259 260 A N < 0 0 89 -3,-1.8 -58,-0.0 -56,-0.0 -56,-0.0 -0.765 360.0 360.0-110.1 360.0 30.2 22.2 66.3