==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 21-MAR-11 3R6H . COMPND 2 MOLECULE: ENOYL-COA HYDRATASE, ECHA3; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM MARINUM M; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 225 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10010.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 75.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 11.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 4.4 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 . 2 0.9 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 . 11 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 39.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 2 0 1 1 0 1 2 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 0 2 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 . 0 1 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 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 3 A G 0 0 113 0, 0.0 27,-0.1 0, 0.0 16,-0.0 0.000 360.0 360.0 360.0 171.5 39.2 45.9 13.9 2 4 A P + 0 0 21 0, 0.0 15,-3.5 0, 0.0 2,-0.4 0.476 360.0 62.7 -78.7 -3.0 35.7 47.0 15.0 3 5 A V E -A 16 0A 25 13,-0.2 2,-0.4 15,-0.1 13,-0.2 -0.965 60.7-164.2-126.9 135.1 34.1 43.4 14.7 4 6 A T E -A 15 0A 85 11,-1.9 11,-3.0 -2,-0.4 2,-0.5 -0.994 8.6-162.1-117.2 128.3 35.0 40.2 16.6 5 7 A Y E +A 14 0A 51 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.946 9.4 179.2-110.8 130.6 33.8 36.9 15.3 6 8 A T E -A 13 0A 69 7,-2.5 7,-3.1 -2,-0.5 2,-0.6 -0.982 19.0-148.3-131.2 145.1 33.7 33.7 17.4 7 9 A H E -A 12 0A 94 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.964 18.4-178.0-116.2 115.6 32.5 30.2 16.4 8 10 A D E > -A 11 0A 30 3,-3.1 3,-2.2 -2,-0.6 2,-0.3 -0.841 50.9 -80.2-129.5 88.8 31.0 28.4 19.4 9 11 A D T 3 S+ 0 0 149 -2,-0.6 36,-0.2 1,-0.3 -1,-0.1 -0.341 120.5 7.9 56.5-109.2 29.9 24.9 18.6 10 12 A A T 3 S+ 0 0 44 -2,-0.3 35,-1.5 34,-0.1 36,-0.7 0.501 127.4 53.9 -78.9 -7.6 26.5 25.3 16.9 11 13 A I E < -Ab 8 46A 0 -3,-2.2 -3,-3.1 34,-0.2 2,-0.4 -0.876 63.3-139.2-132.1 160.1 26.6 29.2 16.6 12 14 A G E -Ab 7 47A 0 34,-2.3 36,-2.6 -2,-0.3 2,-0.4 -0.912 19.6-156.8-108.1 144.1 28.6 32.1 15.3 13 15 A V E -Ab 6 48A 2 -7,-3.1 -7,-2.5 -2,-0.4 2,-0.5 -0.991 6.5-170.3-126.3 123.9 28.8 35.3 17.4 14 16 A I E -Ab 5 49A 0 34,-3.1 36,-3.0 -2,-0.4 2,-0.5 -0.959 7.0-169.2-114.9 117.8 29.6 38.7 15.8 15 17 A R E -Ab 4 50A 104 -11,-3.0 -11,-1.9 -2,-0.5 2,-0.5 -0.935 9.4-149.9-115.4 120.2 30.3 41.5 18.3 16 18 A M E +A 3 0A 1 34,-2.7 -13,-0.2 -2,-0.5 2,-0.2 -0.746 30.1 150.4 -84.3 126.4 30.6 45.2 17.2 17 19 A D + 0 0 87 -15,-3.5 4,-0.1 -2,-0.5 -2,-0.1 -0.593 13.3 162.5-157.8 99.1 32.9 47.4 19.2 18 20 A D - 0 0 55 -2,-0.2 3,-0.2 2,-0.0 -15,-0.1 0.207 66.8-105.0 -94.1 12.4 34.6 50.4 17.6 19 21 A G S S+ 0 0 52 1,-0.3 2,-0.1 -17,-0.1 -2,-0.0 0.397 104.2 49.5 77.0 -0.7 35.3 51.9 21.0 20 22 A K S S- 0 0 145 3,-0.0 -1,-0.3 35,-0.0 34,-0.2 0.079 122.8 -40.7-130.3-117.3 32.5 54.5 20.5 21 23 A V S S- 0 0 57 -3,-0.2 37,-2.7 33,-0.1 38,-0.3 0.090 72.9-112.5-115.9 24.2 28.9 54.1 19.3 22 24 A N - 0 0 0 35,-0.2 37,-0.4 1,-0.2 -6,-0.0 0.858 41.2-164.1 50.8 44.8 29.4 51.4 16.5 23 25 A V - 0 0 41 1,-0.1 2,-1.2 35,-0.1 5,-0.2 -0.303 22.0-126.1 -58.1 141.7 28.5 53.7 13.6 24 26 A L + 0 0 5 35,-3.0 37,-0.2 4,-0.1 -1,-0.1 -0.419 57.3 142.9 -92.7 57.5 27.8 51.7 10.5 25 27 A G S > S- 0 0 4 -2,-1.2 4,-2.7 35,-0.2 5,-0.2 -0.172 72.0 -79.5 -78.8-176.6 30.2 53.6 8.2 26 28 A P H > S+ 0 0 75 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.848 129.4 53.0 -59.2 -36.4 32.3 51.8 5.5 27 29 A T H > S+ 0 0 105 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.947 113.4 42.0 -65.1 -48.2 34.8 50.4 8.0 28 30 A M H > S+ 0 0 6 -5,-0.2 4,-2.8 2,-0.2 5,-0.2 0.906 113.9 53.3 -63.9 -44.0 32.2 48.8 10.2 29 31 A Q H X S+ 0 0 13 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.914 110.1 46.6 -59.2 -43.9 30.2 47.6 7.2 30 32 A Q H X S+ 0 0 125 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.924 112.8 50.2 -64.3 -41.5 33.2 45.9 5.7 31 33 A A H X S+ 0 0 17 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.894 112.0 47.6 -64.7 -41.1 34.1 44.3 9.1 32 34 A L H X S+ 0 0 4 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.927 111.5 50.0 -63.9 -47.2 30.6 43.0 9.5 33 35 A N H X S+ 0 0 48 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.887 110.9 49.3 -59.7 -39.7 30.4 41.6 6.0 34 36 A E H X S+ 0 0 106 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.856 110.3 51.5 -67.7 -34.8 33.8 39.8 6.5 35 37 A A H X S+ 0 0 7 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.909 110.2 47.7 -68.9 -41.6 32.5 38.4 9.8 36 38 A I H X S+ 0 0 2 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.896 107.5 56.8 -66.4 -38.3 29.4 37.1 8.2 37 39 A D H X S+ 0 0 66 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.895 107.0 50.6 -52.3 -42.8 31.6 35.6 5.4 38 40 A A H X S+ 0 0 12 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.917 109.0 49.3 -65.7 -41.4 33.4 33.8 8.3 39 41 A A H X>S+ 0 0 0 -4,-2.1 5,-1.8 2,-0.2 4,-0.7 0.897 110.4 51.5 -61.8 -40.2 30.1 32.4 9.7 40 42 A D H ><5S+ 0 0 71 -4,-2.5 3,-1.1 2,-0.2 -2,-0.2 0.937 108.5 51.4 -61.7 -46.4 29.2 31.3 6.2 41 43 A R H 3<5S+ 0 0 184 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.878 112.1 46.2 -56.8 -41.5 32.5 29.5 5.9 42 44 A D H 3<5S- 0 0 66 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.530 103.0-135.6 -77.9 -8.9 31.9 27.7 9.2 43 45 A N T <<5 - 0 0 116 -3,-1.1 -3,-0.2 -4,-0.7 -2,-0.1 0.925 31.3-159.5 51.8 48.5 28.3 26.9 8.2 44 46 A V < - 0 0 2 -5,-1.8 -33,-0.2 1,-0.1 -1,-0.1 -0.200 22.0-132.9 -59.5 150.3 27.1 28.0 11.6 45 47 A G S S- 0 0 26 -35,-1.5 2,-0.3 1,-0.2 -34,-0.2 0.750 87.7 -4.4 -73.6 -27.1 23.7 26.7 12.8 46 48 A A E -b 11 0A 0 -36,-0.7 -34,-2.3 44,-0.2 2,-0.4 -0.957 69.7-134.4-162.5 159.0 22.6 30.2 13.9 47 49 A L E -bc 12 92A 0 44,-2.4 46,-3.0 -2,-0.3 2,-0.4 -0.987 7.4-157.1-130.9 132.2 24.3 33.6 14.1 48 50 A V E -bc 13 93A 0 -36,-2.6 -34,-3.1 -2,-0.4 2,-0.5 -0.882 3.8-163.8-105.4 131.5 24.3 36.3 16.9 49 51 A I E +bc 14 94A 2 44,-2.5 46,-2.7 -2,-0.4 2,-0.3 -0.989 19.3 176.5-113.9 123.2 24.9 40.0 16.1 50 52 A A E -bc 15 95A 0 -36,-3.0 -34,-2.7 -2,-0.5 46,-0.2 -0.842 20.6-146.6-124.7 157.7 25.8 42.0 19.2 51 53 A G - 0 0 3 44,-1.1 5,-0.2 -2,-0.3 2,-0.1 -0.018 36.2 -86.7 -95.8-151.9 26.8 45.6 20.0 52 54 A N - 0 0 8 3,-2.0 -1,-0.2 4,-0.2 -35,-0.1 -0.311 50.8 -79.9-108.8-167.1 29.2 46.8 22.8 53 55 A H S S+ 0 0 166 1,-0.2 3,-0.1 -2,-0.1 -36,-0.1 0.692 125.7 36.3 -74.0 -15.6 28.5 47.6 26.4 54 56 A R S S+ 0 0 142 1,-0.3 45,-0.7 -34,-0.2 2,-0.3 0.696 123.8 5.7-107.9 -25.4 27.1 51.1 25.8 55 57 A V E -f 99 0B 5 43,-0.3 -3,-2.0 1,-0.2 -1,-0.3 -0.987 43.3-141.9-149.6 157.8 25.1 50.7 22.5 56 58 A F E S- 0 0 0 43,-2.2 2,-0.3 -2,-0.3 44,-0.2 0.894 90.4 -44.0 -75.6 -67.5 23.9 48.4 19.9 57 59 A S E -f 100 0B 0 42,-1.4 44,-2.3 -6,-0.1 -1,-0.2 -0.917 38.2-145.8-160.6 140.7 24.6 51.0 17.2 58 60 A G - 0 0 25 -37,-2.7 2,-0.3 1,-0.3 45,-0.2 0.525 58.6-110.8 -82.2 -7.3 24.0 54.8 16.9 59 61 A G - 0 0 1 -37,-0.4 -35,-3.0 -38,-0.3 -1,-0.3 -0.811 61.5 -6.0 119.8-157.6 23.4 54.5 13.2 60 62 A F S S- 0 0 20 -2,-0.3 2,-1.0 -37,-0.2 -35,-0.2 -0.238 78.1 -93.6 -65.8 163.6 25.2 55.6 10.1 61 63 A D >> - 0 0 53 -37,-0.2 4,-1.5 1,-0.2 3,-0.6 -0.761 41.0-164.4 -77.3 104.1 28.4 57.7 10.2 62 64 A L H 3> S+ 0 0 85 -2,-1.0 4,-2.3 1,-0.2 -1,-0.2 0.740 81.6 67.2 -73.0 -25.1 26.6 61.1 9.8 63 65 A K H 34 S+ 0 0 82 2,-0.2 -1,-0.2 1,-0.2 -2,-0.0 0.913 106.9 43.2 -55.0 -44.0 29.8 63.0 8.9 64 66 A V H <4 S+ 0 0 47 -3,-0.6 -2,-0.2 1,-0.2 -1,-0.2 0.909 116.1 47.3 -66.9 -43.9 29.8 60.9 5.7 65 67 A L H < 0 0 34 -4,-1.5 -2,-0.2 1,-0.1 -1,-0.2 0.742 360.0 360.0 -70.7 -25.3 26.0 61.4 5.2 66 68 A T < 0 0 120 -4,-2.3 -1,-0.1 -5,-0.1 -4,-0.0 -0.614 360.0 360.0 -86.1 360.0 26.1 65.2 5.8 67 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 68 72 A A > 0 0 79 0, 0.0 4,-2.6 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 -42.3 27.3 62.3 -2.9 69 73 A K H > + 0 0 137 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.876 360.0 48.0 -60.8 -47.4 29.0 59.0 -3.8 70 74 A P H > S+ 0 0 81 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.848 114.2 48.7 -61.6 -35.3 30.4 58.0 -0.4 71 75 A A H > S+ 0 0 14 -3,-0.3 4,-2.6 -7,-0.2 -2,-0.2 0.918 112.1 48.5 -67.2 -45.6 27.1 58.7 1.2 72 76 A I H X S+ 0 0 16 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.907 111.9 49.3 -59.2 -44.1 25.3 56.7 -1.4 73 77 A D H X S+ 0 0 54 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.868 111.8 48.3 -65.9 -36.7 27.8 53.8 -1.0 74 78 A M H X S+ 0 0 4 -4,-1.7 4,-2.0 -5,-0.2 -2,-0.2 0.926 113.8 47.3 -70.0 -43.6 27.3 53.8 2.8 75 79 A L H X S+ 0 0 25 -4,-2.6 4,-2.2 2,-0.2 5,-0.3 0.947 113.5 47.1 -60.6 -51.2 23.5 53.9 2.5 76 80 A R H X S+ 0 0 98 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.919 112.8 49.3 -55.6 -46.5 23.5 51.1 -0.1 77 81 A G H X S+ 0 0 16 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.823 108.7 53.2 -65.0 -35.4 25.9 49.0 2.1 78 82 A G H X S+ 0 0 1 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.940 114.1 40.9 -64.1 -48.4 23.8 49.5 5.2 79 83 A F H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.824 109.9 58.4 -74.9 -28.9 20.6 48.3 3.5 80 84 A E H X S+ 0 0 66 -4,-2.6 4,-2.8 -5,-0.3 -1,-0.2 0.892 104.5 52.6 -62.5 -39.4 22.4 45.5 1.8 81 85 A L H X S+ 0 0 5 -4,-1.7 4,-2.3 2,-0.2 5,-0.2 0.920 108.1 50.3 -60.0 -45.0 23.5 44.3 5.3 82 86 A S H X S+ 0 0 0 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.926 112.1 47.8 -55.0 -46.5 19.8 44.3 6.3 83 87 A Y H X S+ 0 0 57 -4,-2.2 4,-1.6 1,-0.2 -2,-0.2 0.915 110.3 52.2 -60.4 -44.5 18.9 42.4 3.2 84 88 A R H < S+ 0 0 49 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.894 115.1 40.9 -60.8 -42.3 21.7 39.9 3.9 85 89 A L H >< S+ 0 0 2 -4,-2.3 3,-1.2 1,-0.2 -2,-0.2 0.882 112.9 53.2 -76.9 -38.5 20.5 39.3 7.5 86 90 A L H 3< S+ 0 0 1 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.764 117.7 38.8 -65.2 -26.5 16.8 39.2 6.6 87 91 A S T 3< S+ 0 0 31 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.140 83.9 135.8-106.4 14.9 17.6 36.5 3.9 88 92 A Y < - 0 0 6 -3,-1.2 4,-0.1 1,-0.1 -3,-0.1 -0.411 56.1-137.1 -66.5 137.5 20.2 34.6 6.0 89 93 A P S S+ 0 0 45 0, 0.0 111,-0.3 0, 0.0 -1,-0.1 0.567 84.7 55.3 -78.4 -3.9 19.5 30.9 5.6 90 94 A K S S- 0 0 20 109,-0.1 -44,-0.2 110,-0.1 -45,-0.1 -0.827 104.5 -81.2-117.8 161.1 20.1 30.2 9.4 91 95 A P - 0 0 6 0, 0.0 -44,-2.4 0, 0.0 2,-0.5 -0.393 43.0-154.3 -61.4 138.8 18.4 31.8 12.3 92 96 A V E -c 47 0A 0 -46,-0.2 21,-1.6 -4,-0.1 20,-1.5 -0.966 7.3-166.5-118.2 126.5 19.8 35.3 13.3 93 97 A V E -cd 48 113A 0 -46,-3.0 -44,-2.5 -2,-0.5 2,-0.6 -0.949 9.9-146.8-115.6 129.8 19.6 36.6 16.8 94 98 A I E -cd 49 114A 0 19,-3.1 21,-2.8 -2,-0.5 2,-1.1 -0.871 1.2-156.8 -98.6 121.9 20.3 40.2 17.7 95 99 A A E -cd 50 115A 0 -46,-2.7 2,-1.5 -2,-0.6 -44,-1.1 -0.838 11.5-160.6 -92.1 95.5 21.8 40.9 21.1 96 100 A C E + d 0 116A 0 19,-2.9 21,-0.6 -2,-1.1 -40,-0.1 -0.647 15.8 175.8 -81.4 88.8 20.7 44.5 21.5 97 101 A T - 0 0 20 -2,-1.5 2,-0.3 -42,-0.2 -1,-0.2 0.376 61.9 -16.8 -87.1 3.5 23.2 45.4 24.1 98 102 A G S S- 0 0 2 23,-0.1 -43,-0.3 22,-0.1 -41,-0.1 -0.916 107.1 -17.7-176.4-159.8 22.3 49.1 24.3 99 103 A H E -f 55 0B 67 -45,-0.7 -43,-2.2 -2,-0.3 -42,-1.4 -0.157 47.5-153.9 -65.2 152.3 20.4 51.7 22.3 100 104 A A E -fg 57 122B 0 21,-2.6 23,-2.0 -44,-0.2 2,-0.4 -0.954 18.6-178.8-129.6 110.1 19.6 51.2 18.6 101 105 A I E > - g 0 123B 14 -44,-2.3 3,-2.9 -2,-0.5 23,-0.2 -0.923 49.4 -43.3-120.9 132.7 19.2 54.4 16.6 102 106 A A T >> S+ 0 0 10 21,-2.9 4,-2.1 -2,-0.4 3,-0.9 -0.252 138.3 13.4 57.3-119.3 18.3 55.0 12.9 103 107 A M H 3> S+ 0 0 2 1,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.834 129.1 59.6 -56.7 -26.4 20.4 52.5 10.9 104 108 A G H <> S+ 0 0 0 -3,-2.9 4,-2.2 1,-0.2 -1,-0.3 0.893 106.4 46.6 -65.2 -39.6 21.1 50.7 14.2 105 109 A A H <> S+ 0 0 0 -3,-0.9 4,-2.1 18,-0.3 -2,-0.2 0.860 111.5 50.5 -67.3 -39.6 17.3 50.2 14.6 106 110 A F H < S+ 0 0 0 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.923 111.4 48.6 -66.7 -39.4 17.0 49.0 11.0 107 111 A L H >< S+ 0 0 1 -4,-2.7 3,-1.9 -5,-0.2 -2,-0.2 0.915 108.9 53.5 -60.7 -45.7 19.9 46.5 11.7 108 112 A L H >< S+ 0 0 0 -4,-2.2 3,-1.1 1,-0.3 -2,-0.2 0.905 107.8 51.5 -54.7 -43.4 18.1 45.4 14.9 109 113 A C T 3< S+ 0 0 0 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.414 94.4 76.2 -75.3 2.8 15.0 44.8 12.8 110 114 A S T < S+ 0 0 0 -3,-1.9 -1,-0.2 -5,-0.1 2,-0.2 0.439 82.5 77.5 -97.9 0.7 17.0 42.6 10.4 111 115 A G S < S- 0 0 0 -3,-1.1 -18,-0.2 -4,-0.2 3,-0.1 -0.639 80.4-121.7-106.3 170.1 17.3 39.5 12.6 112 116 A D S S+ 0 0 32 -20,-1.5 2,-0.4 1,-0.2 -19,-0.2 0.819 98.3 23.8 -78.4 -33.6 14.8 36.7 13.4 113 117 A H E S-d 93 0A 26 -21,-1.6 -19,-3.1 2,-0.0 2,-0.5 -0.998 70.8-160.2-140.2 130.1 14.8 37.2 17.2 114 118 A R E -d 94 0A 4 -2,-0.4 58,-2.4 -21,-0.2 59,-1.9 -0.960 4.7-169.6-123.8 117.0 15.7 40.4 19.0 115 119 A V E +de 95 173A 0 -21,-2.8 -19,-2.9 -2,-0.5 2,-0.3 -0.910 16.4 157.9-110.4 129.5 16.7 40.6 22.7 116 120 A A E -de 96 174A 2 57,-2.2 59,-2.6 -2,-0.4 2,-0.2 -0.932 36.9-110.1-142.1 163.6 17.1 43.9 24.6 117 121 A A > - 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0 0 73 -5,-2.6 2,-0.3 -6,-0.2 -1,-0.3 -0.926 54.7-133.1-112.6 134.5 16.5 63.3 7.3 132 136 A T - 0 0 133 -2,-0.4 -6,-0.0 -5,-0.1 0, 0.0 -0.652 34.0-109.8 -77.6 137.8 13.7 61.6 5.3 133 137 A I - 0 0 15 -2,-0.3 5,-0.1 21,-0.1 -1,-0.1 -0.572 36.9-114.7 -72.8 127.9 13.7 57.8 6.0 134 138 A P > - 0 0 32 0, 0.0 4,-2.3 0, 0.0 3,-0.3 -0.209 20.2-115.6 -59.7 152.2 15.0 55.9 2.9 135 139 A Y H > S+ 0 0 192 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.884 115.5 53.6 -56.8 -42.8 12.5 53.5 1.2 136 140 A A H > S+ 0 0 0 81,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.897 109.5 48.9 -61.3 -38.5 14.6 50.4 2.1 137 141 A A H > S+ 0 0 0 -3,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.877 107.0 55.5 -66.8 -39.9 14.5 51.4 5.8 138 142 A M H X S+ 0 0 45 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.904 107.1 50.2 -59.7 -38.9 10.7 52.0 5.6 139 143 A E H X S+ 0 0 45 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.887 108.5 52.0 -68.2 -37.5 10.3 48.4 4.3 140 144 A V H X S+ 0 0 0 -4,-1.6 4,-0.7 2,-0.2 -2,-0.2 0.947 113.7 44.3 -61.6 -45.8 12.4 47.0 7.1 141 145 A L H >X S+ 0 0 0 -4,-2.6 4,-3.0 1,-0.2 3,-1.3 0.921 111.1 53.4 -62.9 -44.9 10.3 48.9 9.7 142 146 A K H 3< S+ 0 0 114 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.827 101.8 60.5 -64.5 -30.4 7.0 47.9 8.0 143 147 A L H 3< S+ 0 0 52 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.767 121.3 20.4 -64.5 -29.4 8.0 44.2 8.1 144 148 A R H << S+ 0 0 40 -3,-1.3 -2,-0.2 -4,-0.7 -1,-0.1 0.716 103.3 83.0-115.1 -31.1 8.2 44.3 12.0 145 149 A L S < S- 0 0 11 -4,-3.0 24,-0.2 -5,-0.2 23,-0.1 -0.420 80.2-107.1 -83.9 151.5 6.2 47.1 13.5 146 150 A T > - 0 0 59 22,-2.4 4,-2.9 1,-0.1 5,-0.2 -0.304 41.6-102.7 -60.9 157.3 2.5 47.2 14.2 147 151 A P H > S+ 0 0 109 0, 0.0 4,-1.6 0, 0.0 -1,-0.1 0.921 123.2 41.6 -50.1 -45.3 0.6 49.4 11.8 148 152 A S H > S+ 0 0 95 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.865 114.4 50.3 -74.7 -33.6 0.2 52.2 14.3 149 153 A A H > S+ 0 0 9 2,-0.2 4,-3.3 1,-0.2 5,-0.3 0.896 106.9 56.9 -71.0 -35.0 3.8 51.9 15.7 150 154 A Y H X S+ 0 0 36 -4,-2.9 4,-2.2 1,-0.2 5,-0.4 0.936 106.7 49.3 -55.7 -46.2 5.1 52.0 12.1 151 155 A Q H X>S+ 0 0 127 -4,-1.6 4,-2.1 -5,-0.2 5,-0.5 0.929 117.7 38.9 -62.5 -46.5 3.3 55.3 11.6 152 156 A Q H X5S+ 0 0 79 -4,-1.8 6,-1.6 3,-0.2 4,-1.4 0.895 113.6 53.0 -72.8 -41.5 4.8 56.8 14.8 153 157 A A H <5S+ 0 0 0 -4,-3.3 4,-0.4 4,-0.2 -29,-0.3 0.920 121.5 31.9 -57.3 -47.6 8.2 55.4 14.6 154 158 A A H <5S+ 0 0 9 -4,-2.2 3,-0.4 -5,-0.3 -27,-0.4 0.974 127.6 33.2 -76.4 -64.0 8.7 56.7 11.1 155 159 A G H <5S+ 0 0 44 -4,-2.1 -3,-0.2 -5,-0.4 -2,-0.1 0.782 130.7 30.9 -73.3 -27.0 6.7 60.0 10.9 156 160 A L S <> - 0 0 84 -2,-0.3 3,-1.6 -40,-0.2 4,-0.7 -0.965 51.8 -18.9-161.0 154.5 12.0 50.9 25.0 162 166 A G H 3> S+ 0 0 1 -45,-0.6 4,-2.3 -42,-0.5 3,-0.3 -0.199 130.0 7.4 52.6-127.5 11.2 47.9 27.1 163 167 A E H 3> S+ 0 0 69 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.835 135.0 50.5 -61.6 -35.0 7.4 47.0 27.1 164 168 A T H <> S+ 0 0 67 -3,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.877 110.3 49.4 -71.1 -35.2 6.7 49.6 24.4 165 169 A A H X>S+ 0 0 1 -4,-0.7 5,-2.5 -3,-0.3 6,-1.2 0.883 113.5 47.0 -66.5 -40.5 9.4 48.3 22.1 166 170 A L H <5S+ 0 0 73 -4,-2.3 3,-0.4 4,-0.2 -2,-0.2 0.943 114.7 44.9 -66.7 -47.3 8.1 44.8 22.6 167 171 A A H <5S+ 0 0 74 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.882 112.8 52.8 -64.6 -36.8 4.5 45.8 21.9 168 172 A A H <5S- 0 0 6 -4,-2.2 -22,-2.4 -5,-0.2 -1,-0.2 0.765 115.2-113.6 -68.6 -28.7 5.5 47.9 18.9 169 173 A G T <5S+ 0 0 12 -4,-1.2 -3,-0.2 -3,-0.4 -2,-0.1 0.647 83.6 118.0 95.2 20.1 7.5 45.1 17.3 170 174 A F S - 0 0 110 -2,-0.3 3,-1.9 -59,-0.2 4,-0.4 -0.442 46.3-113.5 -65.1 147.6 18.1 41.8 32.2 177 181 A P G > S+ 0 0 71 0, 0.0 3,-1.1 0, 0.0 4,-0.4 0.867 114.2 56.8 -56.7 -40.1 21.0 43.8 30.8 178 182 A E G 3 S+ 0 0 139 1,-0.2 4,-0.2 2,-0.1 -2,-0.1 0.593 114.0 40.0 -68.8 -10.7 23.7 41.5 32.2 179 183 A V G <> S+ 0 0 54 -3,-1.9 4,-3.1 2,-0.1 5,-0.3 0.300 79.8 102.5-122.5 13.2 22.2 38.5 30.2 180 184 A V H <> S+ 0 0 0 -3,-1.1 4,-2.4 -4,-0.4 5,-0.1 0.946 92.6 38.4 -58.2 -48.8 21.2 40.1 26.9 181 185 A L H > S+ 0 0 36 -4,-0.4 4,-2.6 2,-0.2 5,-0.2 0.955 118.8 46.7 -69.0 -49.5 24.2 38.6 25.2 182 186 A S H > S+ 0 0 62 -4,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.909 114.7 48.1 -60.9 -39.0 24.1 35.2 27.0 183 187 A R H X S+ 0 0 44 -4,-3.1 4,-2.9 2,-0.2 -1,-0.2 0.912 109.9 52.2 -68.9 -39.2 20.3 35.0 26.4 184 188 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 -5,-0.3 -2,-0.2 0.920 111.4 47.3 -60.1 -41.8 20.8 35.8 22.7 185 189 A E H X S+ 0 0 44 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.916 111.9 50.1 -66.5 -41.2 23.5 33.0 22.4 186 190 A E H X S+ 0 0 103 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.920 111.8 48.0 -60.0 -46.5 21.1 30.6 24.3 187 191 A A H X S+ 0 0 0 -4,-2.9 4,-2.6 2,-0.2 -1,-0.2 0.894 109.1 53.2 -62.9 -41.6 18.3 31.4 21.9 188 192 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.912 108.1 50.9 -60.8 -42.4 20.5 31.0 18.9 189 193 A R H X S+ 0 0 99 -4,-2.3 4,-0.5 1,-0.2 -2,-0.2 0.918 111.0 48.8 -61.2 -42.2 21.5 27.5 20.1 190 194 A E H >< S+ 0 0 98 -4,-2.2 3,-1.3 1,-0.2 -2,-0.2 0.937 111.9 48.4 -59.1 -46.5 17.8 26.7 20.5 191 195 A F H >< S+ 0 0 50 -4,-2.6 3,-1.8 1,-0.3 -2,-0.2 0.797 98.5 67.0 -70.9 -27.8 17.0 27.9 17.0 192 196 A A H 3< S+ 0 0 31 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.712 94.1 63.7 -62.9 -19.3 19.9 26.0 15.5 193 197 A G T << S+ 0 0 70 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.555 82.7 93.8 -77.6 -15.3 17.8 23.0 16.5 194 198 A L S < S- 0 0 95 -3,-1.8 2,-0.5 -4,-0.2 3,-0.1 -0.406 100.0 -86.4 -68.9 158.4 15.0 23.9 14.1 195 199 A N > - 0 0 105 1,-0.2 4,-2.5 -2,-0.1 5,-0.2 -0.602 39.1-151.5 -69.0 119.1 15.1 22.3 10.7 196 200 A Q H > S+ 0 0 81 -2,-0.5 4,-2.8 1,-0.2 5,-0.2 0.913 90.9 50.2 -63.2 -47.1 17.3 24.6 8.7 197 201 A Q H > S+ 0 0 148 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.926 114.6 43.5 -58.2 -48.4 15.7 23.9 5.3 198 202 A A H > S+ 0 0 49 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.887 112.6 54.3 -66.6 -37.9 12.2 24.5 6.6 199 203 A H H X S+ 0 0 31 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.943 113.0 41.6 -57.8 -50.0 13.3 27.6 8.5 200 204 A N H X S+ 0 0 38 -4,-2.8 4,-2.1 -111,-0.3 5,-0.2 0.945 114.8 49.7 -67.4 -47.3 14.8 29.2 5.4 201 205 A A H X S+ 0 0 44 -4,-2.7 4,-1.6 -5,-0.2 -1,-0.2 0.919 116.8 43.4 -57.7 -39.8 12.0 28.2 3.1 202 206 A T H X S+ 0 0 89 -4,-2.4 4,-2.0 -5,-0.2 -2,-0.2 0.915 110.2 52.2 -76.4 -44.0 9.4 29.6 5.6 203 207 A K H < S+ 0 0 9 -4,-2.9 4,-0.5 -5,-0.2 -1,-0.2 0.869 109.5 52.0 -59.2 -36.6 11.2 32.8 6.5 204 208 A L H >X S+ 0 0 68 -4,-2.1 3,-0.9 1,-0.2 4,-0.7 0.905 108.9 49.3 -70.0 -37.7 11.6 33.7 2.8 205 209 A R H 3< S+ 0 0 206 -4,-1.6 3,-0.4 1,-0.2 4,-0.2 0.857 110.6 51.8 -63.8 -35.7 7.8 33.1 2.3 206 210 A A T 3< S+ 0 0 73 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.551 121.9 31.9 -73.7 -10.9 7.2 35.4 5.3 207 211 A R T <> S+ 0 0 24 -3,-0.9 4,-3.1 -4,-0.5 5,-0.3 0.274 80.3 115.6-131.4 7.7 9.5 38.1 3.7 208 212 A A H X S+ 0 0 63 -4,-0.7 4,-2.1 -3,-0.4 5,-0.1 0.890 84.3 37.7 -55.0 -54.4 9.0 37.8 -0.1 209 213 A E H > S+ 0 0 80 -4,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.897 117.5 51.6 -65.1 -42.9 7.4 41.1 -0.8 210 214 A A H > S+ 0 0 11 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.920 109.1 49.6 -63.3 -44.5 9.5 43.0 1.8 211 215 A L H X S+ 0 0 12 -4,-3.1 4,-2.4 1,-0.2 -1,-0.2 0.926 111.2 49.6 -64.1 -40.4 12.8 41.6 0.3 212 216 A K H X S+ 0 0 168 -4,-2.1 4,-2.4 -5,-0.3 -1,-0.2 0.910 113.2 46.9 -59.9 -43.7 11.7 42.6 -3.2 213 217 A A H X S+ 0 0 26 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.839 110.2 51.9 -71.1 -37.3 10.9 46.1 -2.0 214 218 A I H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.921 109.7 50.5 -60.8 -45.5 14.2 46.4 -0.0 215 219 A R H X S+ 0 0 70 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.926 111.6 47.8 -54.6 -48.8 16.0 45.4 -3.2 216 220 A A H X S+ 0 0 60 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.886 111.6 50.9 -62.0 -37.0 14.1 48.1 -5.1 217 221 A G H < S+ 0 0 9 -4,-2.3 -81,-0.3 2,-0.2 -2,-0.2 0.849 110.1 48.9 -67.3 -35.0 14.9 50.6 -2.3 218 222 A I H >< S+ 0 0 6 -4,-2.5 3,-1.4 1,-0.2 4,-0.3 0.938 111.5 50.0 -67.8 -46.4 18.6 49.7 -2.5 219 223 A D H 3< S+ 0 0 118 -4,-2.6 3,-0.4 1,-0.3 4,-0.2 0.828 110.0 51.7 -62.0 -32.8 18.5 50.2 -6.3 220 224 A G T 3< S+ 0 0 37 -4,-1.8 -1,-0.3 1,-0.2 4,-0.2 0.344 77.7 99.0 -88.0 5.9 16.8 53.6 -6.0 221 225 A I S X> S+ 0 0 10 -3,-1.4 4,-2.8 1,-0.2 3,-2.3 0.913 79.7 54.7 -61.5 -46.1 19.2 55.2 -3.5 222 226 A E H 3> S+ 0 0 55 -3,-0.4 4,-1.8 -4,-0.3 -1,-0.2 0.880 101.3 60.1 -55.8 -38.5 21.1 57.1 -6.3 223 227 A A H 34 S+ 0 0 100 -4,-0.2 -1,-0.3 1,-0.2 -2,-0.2 0.529 116.3 33.5 -68.3 -5.7 17.8 58.6 -7.4 224 228 A E H <4 S+ 0 0 91 -3,-2.3 -2,-0.2 -4,-0.2 -1,-0.2 0.702 132.5 23.7-112.4 -44.0 17.5 60.1 -3.8 225 229 A F H < 0 0 37 -4,-2.8 -153,-0.2 -156,-0.0 -3,-0.2 0.281 360.0 360.0-107.4 12.6 21.0 61.0 -2.6 226 230 A G < 0 0 79 -4,-1.8 -4,-0.0 -5,-0.3 -157,-0.0 -0.276 360.0 360.0 -68.4 360.0 22.8 61.3 -6.1