==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 10-SEP-10 3OT6 . COMPND 2 MOLECULE: ENOYL-COA HYDRATASE/ISOMERASE FAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SYRINGAE PV. TOMATO; . AUTHOR A.JOACHIMIAK,N.E.C.DUKE,A.STEIN,G.CHHOR,L.FREEMAN,MIDWEST CE . 230 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10508.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 77.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 12.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 5.2 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 . 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 . 13 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 41.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.2 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 2 1 1 0 1 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 RESIDUES PER ALPHA HELIX . 1 1 3 1 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 . 1 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 0 1 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 0 A A >> 0 0 90 0, 0.0 3,-2.1 0, 0.0 4,-1.7 0.000 360.0 360.0 360.0 128.2 66.4 86.1 122.5 2 1 A X H 3> + 0 0 81 1,-0.3 4,-2.1 2,-0.2 35,-0.0 0.843 360.0 62.8 -54.4 -35.7 69.7 85.1 124.1 3 2 A S H 34 S+ 0 0 77 1,-0.2 -1,-0.3 2,-0.2 5,-0.2 0.655 103.1 47.7 -71.5 -12.4 69.9 88.6 125.4 4 3 A D H X4 S+ 0 0 103 -3,-2.1 3,-0.5 3,-0.1 -1,-0.2 0.877 107.8 55.9 -87.3 -39.0 66.7 88.1 127.4 5 4 A L H 3< S+ 0 0 24 -4,-1.7 15,-3.5 1,-0.3 2,-0.4 0.922 133.0 7.1 -49.8 -59.2 67.9 84.8 128.8 6 5 A V E 3< S-A 19 0A 5 -4,-2.1 -1,-0.3 13,-0.2 13,-0.2 -0.908 88.7-156.8-123.5 101.0 71.1 86.3 130.2 7 6 A S E < -A 18 0A 42 11,-2.2 11,-1.9 -3,-0.5 2,-0.6 -0.521 4.9-146.8 -74.4 146.1 70.8 90.1 129.7 8 7 A Y E +A 17 0A 61 9,-0.2 2,-0.4 -2,-0.2 9,-0.2 -0.929 21.6 169.9-114.6 120.0 74.0 92.1 129.6 9 8 A H E -A 16 0A 100 7,-2.4 7,-2.4 -2,-0.6 2,-0.4 -0.957 14.9-160.3-129.4 127.7 74.2 95.6 130.9 10 9 A L E +A 15 0A 73 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.837 19.5 161.7-100.5 126.5 77.5 97.6 131.5 11 10 A D E > -A 14 0A 103 3,-2.3 3,-1.5 -2,-0.4 -2,-0.0 -0.922 68.5 -19.3-147.1 121.4 77.5 100.6 133.8 12 11 A D T 3 S- 0 0 125 -2,-0.4 3,-0.1 1,-0.3 -1,-0.0 0.889 126.4 -48.8 52.9 50.1 80.6 102.2 135.4 13 12 A G T 3 S+ 0 0 35 1,-0.2 35,-2.5 34,-0.1 2,-0.5 0.597 116.5 109.5 65.0 12.6 82.9 99.2 134.9 14 13 A V E < -Ab 11 48A 5 -3,-1.5 -3,-2.3 33,-0.2 2,-0.7 -0.989 53.4-158.2-115.2 123.4 80.4 96.7 136.3 15 14 A A E -Ab 10 49A 0 33,-3.2 35,-2.8 -2,-0.5 2,-0.6 -0.906 8.1-155.2-101.8 112.5 78.7 94.2 133.9 16 15 A T E -Ab 9 50A 33 -7,-2.4 -7,-2.4 -2,-0.7 2,-0.6 -0.819 4.1-163.3 -87.4 121.3 75.4 92.9 135.4 17 16 A L E -Ab 8 51A 0 33,-3.2 35,-2.7 -2,-0.6 2,-0.6 -0.952 9.2-165.6-103.4 110.7 74.5 89.4 133.9 18 17 A T E -Ab 7 52A 29 -11,-1.9 -11,-2.2 -2,-0.6 2,-0.4 -0.912 8.0-149.9-106.4 114.4 70.8 88.9 134.7 19 18 A L E +A 6 0A 0 33,-2.9 -13,-0.2 -2,-0.6 2,-0.2 -0.729 22.4 169.5 -81.1 135.7 69.6 85.3 134.2 20 19 A N + 0 0 74 -15,-3.5 2,-0.5 -2,-0.4 3,-0.1 -0.669 11.3 146.3-148.9 88.4 66.0 85.3 133.3 21 20 A N >> - 0 0 38 1,-0.2 4,-1.1 -2,-0.2 5,-0.8 -0.875 61.5 -66.8-130.8 98.7 64.6 81.9 132.2 22 21 A G T 45S- 0 0 64 -2,-0.5 3,-0.4 1,-0.2 -1,-0.2 -0.060 94.3 -29.5 54.7-153.3 61.0 80.9 133.0 23 22 A K T 45S+ 0 0 209 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.824 139.9 19.2 -70.3 -36.1 59.7 80.3 136.5 24 23 A V T 45S- 0 0 78 -3,-0.4 36,-2.8 37,-0.1 37,-0.3 0.160 100.3-110.7-126.7 16.6 62.9 79.0 138.3 25 24 A N T <5 - 0 0 1 -4,-1.1 36,-0.4 -3,-0.4 -3,-0.2 0.884 44.6-162.1 50.5 47.1 65.8 80.1 136.1 26 25 A A < - 0 0 15 -5,-0.8 2,-1.0 33,-0.1 36,-0.3 -0.219 21.2-118.7 -54.8 148.1 66.6 76.6 135.0 27 26 A I B +f 62 0B 2 34,-2.2 36,-2.8 4,-0.1 -1,-0.1 -0.820 46.7 170.4 -91.8 103.5 70.1 76.1 133.5 28 27 A S > - 0 0 11 -2,-1.0 4,-1.6 34,-0.2 5,-0.1 -0.524 51.2 -97.1-103.6 172.8 69.3 74.9 130.0 29 28 A P H > S+ 0 0 32 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.905 127.3 50.3 -55.6 -40.6 71.7 74.5 127.0 30 29 A D H > S+ 0 0 85 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.909 105.1 57.3 -64.3 -42.5 70.6 78.0 125.7 31 30 A V H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.913 107.6 47.5 -55.0 -40.9 71.3 79.5 129.2 32 31 A I H X S+ 0 0 1 -4,-1.6 4,-2.8 2,-0.2 -1,-0.2 0.883 111.6 49.1 -71.6 -39.5 74.9 78.3 129.1 33 32 A I H X S+ 0 0 91 -4,-1.8 4,-2.3 2,-0.2 5,-0.2 0.930 111.7 49.7 -61.1 -46.7 75.4 79.6 125.5 34 33 A A H X S+ 0 0 4 -4,-3.1 4,-2.5 2,-0.2 -2,-0.2 0.944 111.5 50.4 -56.1 -47.4 73.9 82.9 126.6 35 34 A F H X S+ 0 0 2 -4,-2.6 4,-1.5 1,-0.2 -2,-0.2 0.894 109.6 48.7 -61.1 -47.2 76.2 82.9 129.7 36 35 A N H X S+ 0 0 44 -4,-2.8 4,-2.0 2,-0.2 -1,-0.2 0.882 112.6 49.0 -58.5 -36.2 79.3 82.2 127.6 37 36 A A H X S+ 0 0 55 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.902 111.3 49.8 -73.4 -36.5 78.3 85.0 125.2 38 37 A A H X S+ 0 0 7 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.783 111.8 48.1 -71.5 -25.3 77.8 87.4 128.0 39 38 A L H X S+ 0 0 1 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.803 105.1 57.7 -89.6 -29.9 81.1 86.6 129.5 40 39 A D H X S+ 0 0 91 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.909 110.3 45.5 -54.7 -43.5 82.9 87.0 126.3 41 40 A Q H X S+ 0 0 71 -4,-1.6 4,-2.3 1,-0.2 -2,-0.2 0.908 109.7 54.0 -71.6 -43.2 81.5 90.5 126.2 42 41 A A H <>S+ 0 0 0 -4,-1.7 5,-2.0 1,-0.2 -1,-0.2 0.809 108.3 50.4 -61.3 -33.0 82.5 91.1 129.9 43 42 A E H ><5S+ 0 0 77 -4,-1.9 3,-1.4 3,-0.2 -1,-0.2 0.910 108.8 51.4 -69.7 -42.8 86.0 90.1 129.1 44 43 A K H 3<5S+ 0 0 156 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.892 113.0 44.7 -67.4 -32.2 86.1 92.5 126.2 45 44 A D T 3<5S- 0 0 46 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.340 103.6-132.8 -88.8 7.5 84.8 95.4 128.5 46 45 A R T < 5 + 0 0 163 -3,-1.4 2,-0.2 -5,-0.2 -3,-0.2 0.804 50.7 166.3 47.0 39.7 87.3 94.4 131.2 47 46 A A < - 0 0 0 -5,-2.0 2,-0.3 -6,-0.1 -33,-0.2 -0.511 50.4-115.0 -96.0 148.1 84.4 94.6 133.7 48 47 A I E -b 14 0A 6 -35,-2.5 -33,-3.2 -2,-0.2 2,-0.4 -0.624 46.5-135.6 -61.4 128.5 83.8 93.5 137.2 49 48 A V E -bc 15 95A 0 45,-2.7 47,-3.1 -2,-0.3 2,-0.4 -0.796 22.6-171.0-101.9 135.3 81.0 90.9 136.7 50 49 A I E -bc 16 96A 9 -35,-2.8 -33,-3.2 -2,-0.4 2,-0.5 -0.981 8.1-165.0-117.2 113.3 77.8 90.7 138.8 51 50 A V E +bc 17 97A 1 45,-3.3 47,-3.2 -2,-0.4 2,-0.3 -0.861 22.0 157.1 -97.3 132.3 75.7 87.6 138.0 52 51 A T E -bc 18 98A 24 -35,-2.7 -33,-2.9 -2,-0.5 47,-0.2 -0.902 24.8-149.7-145.3 172.7 72.1 87.7 139.4 53 52 A G - 0 0 6 45,-0.6 5,-0.2 -2,-0.3 6,-0.1 -0.054 40.8 -57.4-119.6-137.8 68.7 86.2 138.8 54 53 A Q B > S-G 57 0C 57 3,-2.2 3,-2.5 1,-0.1 -1,-0.2 -0.641 74.2 -66.0-105.9 166.9 65.1 87.2 139.2 55 54 A P T 3 S+ 0 0 113 0, 0.0 46,-0.1 0, 0.0 -1,-0.1 -0.328 123.4 8.2 -57.1 137.9 63.5 88.3 142.4 56 55 A G E 3 S+ h 0 101C 23 44,-1.4 46,-2.0 -3,-0.1 2,-0.3 0.322 123.6 70.1 77.6 -5.8 63.3 85.5 144.9 57 56 A I E < +Gh 54 102C 22 -3,-2.5 -3,-2.2 44,-0.3 46,-0.2 -0.883 37.8 173.8-152.8 123.1 65.5 83.2 142.7 58 57 A L E S- 0 0 0 44,-3.0 2,-0.3 -2,-0.3 45,-0.2 0.949 82.9 -47.0 -73.9 -62.8 69.1 82.8 141.5 59 58 A S E - h 0 103C 0 43,-1.0 45,-2.4 -6,-0.1 -1,-0.2 -0.864 32.5-144.0-172.9 142.2 68.4 79.4 139.9 60 59 A G - 0 0 30 -36,-2.8 2,-0.2 1,-0.3 46,-0.2 0.330 65.0-105.0 -90.8 3.2 66.7 76.1 140.8 61 60 A G - 0 0 1 -36,-0.4 -34,-2.2 -37,-0.3 -1,-0.3 -0.603 66.4 -0.4 112.6-167.6 69.3 74.2 138.9 62 61 A Y B S-f 27 0B 29 -36,-0.3 2,-0.5 -2,-0.2 -34,-0.2 -0.167 81.4 -93.5 -61.3 146.1 69.7 72.4 135.5 63 62 A D > - 0 0 38 -36,-2.8 4,-2.1 1,-0.2 -1,-0.2 -0.554 35.5-159.2 -61.4 114.0 66.7 72.1 133.2 64 63 A L H > S+ 0 0 95 -2,-0.5 4,-2.5 2,-0.2 5,-0.2 0.849 88.6 61.3 -70.0 -37.3 65.1 68.8 134.3 65 64 A K H > S+ 0 0 158 1,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.962 110.0 40.5 -53.0 -54.1 63.3 68.5 131.0 66 65 A V H >> S+ 0 0 27 1,-0.2 3,-1.0 2,-0.2 4,-0.7 0.903 113.7 55.8 -58.9 -42.7 66.6 68.5 129.1 67 66 A X H 3< S+ 0 0 34 -4,-2.1 7,-0.3 1,-0.3 3,-0.3 0.834 113.2 38.9 -59.4 -39.3 68.2 66.2 131.8 68 67 A T H 3< S+ 0 0 109 -4,-2.5 -1,-0.3 -3,-0.2 -2,-0.2 0.419 95.2 84.4 -93.8 0.2 65.6 63.5 131.5 69 68 A S H << S- 0 0 74 -3,-1.0 2,-0.3 -4,-0.5 -1,-0.2 0.837 109.1 -30.3 -77.2 -31.8 65.3 63.8 127.7 70 69 A S X - 0 0 35 -4,-0.7 4,-2.4 -3,-0.3 -1,-0.3 -0.930 53.0-108.1-174.6 157.3 68.2 61.5 127.1 71 70 A A H > S+ 0 0 50 -2,-0.3 4,-1.9 1,-0.2 5,-0.1 0.783 118.3 52.7 -58.5 -31.3 71.4 60.3 128.4 72 71 A E H > S+ 0 0 146 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.859 110.6 46.8 -75.7 -35.0 73.3 62.2 125.7 73 72 A A H > S+ 0 0 25 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.886 113.1 48.9 -73.4 -40.4 71.5 65.4 126.5 74 73 A A H X S+ 0 0 3 -4,-2.4 4,-2.4 -7,-0.3 5,-0.3 0.926 113.1 48.2 -64.0 -43.1 72.1 65.0 130.2 75 74 A I H X S+ 0 0 44 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.887 115.2 43.2 -66.7 -37.4 75.8 64.3 129.6 76 75 A N H X S+ 0 0 76 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.866 113.0 53.3 -80.3 -34.3 76.3 67.3 127.3 77 76 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.937 112.0 43.0 -64.5 -46.0 74.3 69.6 129.5 78 77 A V H X S+ 0 0 6 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.902 112.4 54.0 -72.7 -36.3 76.3 68.8 132.7 79 78 A A H X S+ 0 0 5 -4,-2.0 4,-2.3 -5,-0.3 -1,-0.2 0.908 111.8 45.2 -60.0 -37.5 79.6 69.0 130.7 80 79 A Q H X S+ 0 0 39 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.898 113.9 48.6 -72.9 -40.7 78.7 72.4 129.5 81 80 A G H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.881 113.7 45.3 -69.8 -40.3 77.6 73.6 132.8 82 81 A S H X S+ 0 0 1 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.848 111.4 53.5 -64.6 -40.6 80.7 72.3 134.6 83 82 A T H X S+ 0 0 63 -4,-2.3 4,-2.1 -5,-0.2 -2,-0.2 0.896 109.0 50.7 -59.7 -40.1 82.9 73.9 131.8 84 83 A L H X S+ 0 0 2 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.892 108.2 51.3 -66.0 -41.1 81.0 77.1 132.5 85 84 A A H X S+ 0 0 1 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.930 111.2 48.1 -60.4 -45.4 81.8 76.7 136.3 86 85 A R H X S+ 0 0 65 -4,-2.5 4,-0.8 2,-0.2 -2,-0.2 0.874 110.9 51.4 -61.7 -33.9 85.5 76.2 135.3 87 86 A R H >< S+ 0 0 43 -4,-2.1 3,-0.8 1,-0.2 4,-0.4 0.948 108.4 51.1 -74.1 -38.3 85.4 79.3 133.1 88 87 A X H >< S+ 0 0 1 -4,-2.6 3,-0.9 1,-0.3 -1,-0.2 0.863 108.7 50.9 -63.6 -37.5 83.9 81.4 135.8 89 88 A L H 3< S+ 0 0 0 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.649 115.5 43.2 -76.7 -13.5 86.6 80.4 138.3 90 89 A S T << S+ 0 0 25 -4,-0.8 -1,-0.2 -3,-0.8 -2,-0.2 0.362 83.0 136.9-112.1 14.8 89.3 81.2 135.7 91 90 A H < - 0 0 2 -3,-0.9 4,-0.1 -4,-0.4 -3,-0.1 -0.248 58.2-131.2 -64.5 138.4 87.7 84.5 134.6 92 91 A P S S+ 0 0 24 0, 0.0 112,-0.3 0, 0.0 -1,-0.1 0.676 88.7 43.3 -70.7 -11.5 90.2 87.3 134.2 93 92 A F S S- 0 0 11 -46,-0.1 -45,-0.1 110,-0.1 -46,-0.1 -0.848 104.3 -76.8-127.6 162.4 88.2 89.8 136.3 94 93 A P - 0 0 0 0, 0.0 -45,-2.7 0, 0.0 2,-0.5 -0.282 39.3-150.2 -62.7 136.5 86.3 89.4 139.5 95 94 A I E -c 49 0A 0 -47,-0.2 20,-2.7 -7,-0.1 21,-1.5 -0.960 9.9-168.8-109.0 121.5 82.9 87.6 139.5 96 95 A I E -cd 50 116A 0 -47,-3.1 -45,-3.3 -2,-0.5 2,-0.6 -0.877 7.8-155.6-100.5 133.2 80.3 88.6 142.1 97 96 A V E -cd 51 117A 0 19,-2.6 21,-3.4 -2,-0.4 2,-0.7 -0.983 5.5-166.4-111.3 123.5 77.2 86.4 142.4 98 97 A A E -cd 52 118A 2 -47,-3.2 -45,-0.6 -2,-0.6 21,-0.2 -0.920 9.4-157.7-110.1 102.3 74.3 88.4 143.8 99 98 A C - 0 0 0 19,-4.0 21,-0.5 -2,-0.7 -41,-0.1 -0.714 8.9-166.7 -93.9 114.3 71.8 85.8 144.8 100 99 A P - 0 0 13 0, 0.0 -44,-1.4 0, 0.0 2,-0.2 0.414 66.5 -45.1 -84.6 9.3 68.2 87.3 145.0 101 100 A G E S+h 56 0C 1 1,-0.2 -44,-0.3 -45,-0.2 19,-0.3 -0.608 109.5 28.3 175.2-112.6 66.6 84.3 146.8 102 101 A H E -h 57 0C 63 -46,-2.0 -44,-3.0 -2,-0.2 -43,-1.0 -0.508 46.9-179.0 -76.3 147.6 66.8 80.6 146.3 103 102 A A E +hi 59 126C 0 22,-2.5 24,-2.4 -45,-0.2 2,-0.4 -0.869 14.0 172.8-147.5 110.5 69.8 78.8 144.8 104 103 A V E > - i 0 127C 21 -45,-2.4 3,-1.9 -2,-0.3 24,-0.2 -0.951 49.9 -31.3-129.5 138.5 69.5 75.0 144.4 105 104 A A T >> S+ 0 0 9 22,-2.2 4,-1.7 -2,-0.4 3,-1.7 -0.303 136.8 6.2 59.8-131.1 71.7 72.3 142.8 106 105 A K H 3> S+ 0 0 0 1,-0.3 4,-1.6 2,-0.2 -1,-0.3 0.857 131.3 61.5 -51.1 -36.0 73.5 73.9 139.7 107 106 A G H <> S+ 0 0 0 -3,-1.9 4,-0.7 1,-0.2 -1,-0.3 0.903 106.1 44.4 -58.9 -37.0 72.1 77.2 140.9 108 107 A A H <> S+ 0 0 0 -3,-1.7 4,-0.8 19,-0.3 3,-0.5 0.811 105.4 63.2 -77.5 -25.7 74.0 76.8 144.1 109 108 A F H < S+ 0 0 0 -4,-1.7 3,-0.4 1,-0.2 -2,-0.2 0.794 92.3 64.5 -60.8 -26.3 77.0 75.7 142.1 110 109 A L H >< S+ 0 0 1 -4,-1.6 3,-1.3 1,-0.2 -1,-0.2 0.897 99.6 52.0 -65.0 -37.5 77.1 79.1 140.5 111 110 A L H >< S+ 0 0 0 -4,-0.7 3,-0.6 -3,-0.5 -1,-0.2 0.709 106.6 54.1 -66.1 -25.3 77.9 80.6 144.0 112 111 A L T 3< S+ 0 0 2 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.362 104.0 58.3 -86.3 4.2 80.7 78.1 144.3 113 112 A S T < S+ 0 0 0 -3,-1.3 2,-0.2 -4,-0.2 -1,-0.2 0.184 94.6 77.8-117.6 14.0 82.2 79.4 141.0 114 113 A A S < S- 0 0 0 -3,-0.6 -18,-0.2 -25,-0.1 3,-0.1 -0.646 75.7-120.7-127.7 177.9 82.7 83.1 141.8 115 114 A D S S+ 0 0 38 -20,-2.7 2,-0.3 1,-0.3 -19,-0.2 0.749 96.9 10.6 -94.8 -26.3 85.0 85.5 143.6 116 115 A Y E -d 96 0A 56 -21,-1.5 -19,-2.6 2,-0.0 2,-0.4 -0.972 69.0-158.4-154.0 140.2 82.5 87.0 146.0 117 116 A R E -d 97 0A 3 -2,-0.3 59,-2.7 -21,-0.2 60,-1.0 -0.983 6.8-175.0-132.8 131.6 78.9 85.9 146.8 118 117 A I E -de 98 177A 0 -21,-3.4 -19,-4.0 -2,-0.4 2,-0.2 -0.981 6.1-177.3-127.7 131.7 76.0 87.9 148.3 119 118 A G E - e 0 178A 0 58,-3.2 60,-2.1 -2,-0.4 2,-0.4 -0.676 22.1-116.7-119.2 177.0 72.6 86.6 149.2 120 119 A V E - e 0 179A 1 -21,-0.5 60,-0.2 -19,-0.3 4,-0.2 -0.927 25.9-114.2-119.6 139.0 69.4 88.0 150.6 121 120 A A + 0 0 50 58,-3.0 60,-0.4 -2,-0.4 44,-0.0 -0.395 67.7 75.8 -62.8 143.1 67.6 87.4 154.0 122 121 A G S S- 0 0 38 2,-0.1 2,-2.4 -2,-0.1 -21,-0.0 -0.923 94.2 -34.0 144.1-167.5 64.2 85.7 153.9 123 122 A P S S+ 0 0 121 0, 0.0 2,-0.2 0, 0.0 -21,-0.1 -0.232 86.9 134.2 -83.4 55.1 62.4 82.4 153.4 124 123 A F - 0 0 26 -2,-2.4 2,-0.5 -4,-0.2 -2,-0.1 -0.654 47.2-141.3-108.1 154.4 64.9 81.1 150.8 125 124 A S - 0 0 48 -2,-0.2 -22,-2.5 40,-0.1 2,-0.5 -0.975 15.9-178.9-111.7 134.1 66.7 77.8 150.3 126 125 A I E +iJ 103 164C 1 38,-2.6 38,-2.5 -2,-0.5 2,-0.3 -0.993 36.1 83.4-126.4 126.0 70.2 77.5 149.2 127 126 A G E S-iJ 104 163C 0 -24,-2.4 -22,-2.2 -2,-0.5 2,-0.6 -0.983 74.6 -74.7 169.5-172.0 71.8 74.1 148.8 128 127 A L + 0 0 0 34,-0.5 3,-0.4 -2,-0.3 4,-0.2 -0.901 38.3 171.0-118.7 99.7 72.4 71.0 146.8 129 128 A N >> + 0 0 39 -2,-0.6 4,-1.9 1,-0.2 3,-1.2 0.380 43.4 109.8 -97.6 10.3 69.4 68.8 146.7 130 129 A E T 34>S+ 0 0 11 1,-0.3 5,-2.4 2,-0.2 -1,-0.2 0.824 77.6 51.1 -60.3 -33.7 70.5 66.3 144.2 131 130 A V T >45S+ 0 0 64 -3,-0.4 3,-0.6 27,-0.2 -1,-0.3 0.794 107.3 56.8 -72.3 -26.1 70.8 63.4 146.7 132 131 A Q T <45S+ 0 0 141 -3,-1.2 -2,-0.2 1,-0.2 -1,-0.2 0.930 109.3 42.9 -73.0 -43.0 67.3 64.2 147.9 133 132 A I T 3<5S- 0 0 88 -4,-1.9 -1,-0.2 2,-0.1 -2,-0.2 0.338 127.1 -93.9 -89.4 10.7 65.8 63.8 144.5 134 133 A G T < 5S+ 0 0 67 -3,-0.6 2,-0.4 1,-0.3 -3,-0.2 0.372 78.6 131.8 106.8 -4.5 67.8 60.6 143.6 135 134 A X < - 0 0 72 -5,-2.4 2,-0.4 -6,-0.2 -1,-0.3 -0.684 52.4-134.9 -86.2 123.7 70.9 61.8 141.7 136 135 A T - 0 0 127 -2,-0.4 -5,-0.0 93,-0.2 -6,-0.0 -0.716 39.6-107.9 -70.9 127.6 74.4 60.7 142.6 137 136 A X - 0 0 17 -2,-0.4 2,-0.1 21,-0.2 -1,-0.1 -0.319 31.3-123.8 -62.8 138.7 76.5 63.8 142.6 138 137 A H > - 0 0 20 1,-0.1 4,-2.3 -3,-0.0 5,-0.2 -0.414 22.7-109.4 -76.5 155.8 78.9 64.2 139.7 139 138 A H H > S+ 0 0 87 82,-0.2 4,-3.0 1,-0.2 5,-0.2 0.925 115.9 56.4 -52.4 -48.1 82.7 64.7 140.3 140 139 A A H > S+ 0 0 0 81,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.914 110.9 43.4 -52.3 -46.8 82.6 68.4 139.1 141 140 A G H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.905 112.7 51.6 -69.8 -41.1 79.9 69.3 141.7 142 141 A I H X S+ 0 0 36 -4,-2.3 4,-2.9 1,-0.2 -1,-0.2 0.964 113.6 46.3 -56.7 -46.5 81.6 67.4 144.5 143 142 A E H X S+ 0 0 38 -4,-3.0 4,-1.6 1,-0.2 -2,-0.2 0.844 110.2 50.9 -72.1 -34.9 84.9 69.2 143.7 144 143 A L H X S+ 0 0 2 -4,-2.6 4,-1.0 -5,-0.2 -1,-0.2 0.891 115.6 44.5 -64.2 -38.2 83.3 72.7 143.4 145 144 A A H >X S+ 0 0 0 -4,-2.5 4,-2.8 -5,-0.2 3,-0.6 0.932 110.0 54.7 -74.5 -37.5 81.7 72.0 146.8 146 145 A R H 3< S+ 0 0 130 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.860 107.9 49.6 -61.6 -36.6 84.8 70.6 148.3 147 146 A D H 3< S+ 0 0 94 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.754 124.2 24.2 -80.8 -25.4 86.9 73.6 147.5 148 147 A R H << S+ 0 0 60 -4,-1.0 -2,-0.2 -3,-0.6 2,-0.2 0.681 98.1 88.6-110.7 -29.7 84.6 76.3 148.8 149 148 A L S < S- 0 0 10 -4,-2.8 24,-0.2 -5,-0.2 23,-0.1 -0.497 85.4 -99.7 -82.0 145.0 82.3 74.8 151.6 150 149 A R >> - 0 0 156 22,-2.7 4,-2.6 -2,-0.2 3,-1.5 -0.383 42.0-114.0 -57.5 134.0 83.3 74.7 155.2 151 150 A K H 3> S+ 0 0 192 1,-0.3 4,-0.9 2,-0.2 -1,-0.1 0.789 113.9 41.6 -45.3 -37.5 84.5 71.1 155.9 152 151 A S H 34 S+ 0 0 50 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.657 115.4 49.8 -93.3 -14.9 81.7 70.1 158.2 153 152 A A H <> S+ 0 0 2 -3,-1.5 4,-2.9 19,-0.2 -2,-0.2 0.732 100.8 70.5 -81.8 -27.8 79.0 71.8 156.1 154 153 A F H X S+ 0 0 29 -4,-2.6 4,-2.4 1,-0.2 5,-0.4 0.902 99.2 40.8 -60.2 -52.3 80.4 70.0 153.0 155 154 A N H X>S+ 0 0 64 -4,-0.9 4,-1.4 2,-0.2 5,-1.4 0.862 117.7 52.4 -62.7 -31.5 79.3 66.4 153.8 156 155 A R H 45S+ 0 0 79 -4,-0.4 6,-2.8 3,-0.2 4,-0.4 0.944 114.0 41.3 -74.5 -37.9 76.0 67.8 155.0 157 156 A S H <5S+ 0 0 0 -4,-2.9 4,-0.3 4,-0.2 -29,-0.3 0.956 128.3 26.7 -70.1 -48.9 75.4 69.7 151.9 158 157 A V H <5S+ 0 0 10 -4,-2.4 -27,-0.2 -5,-0.2 -3,-0.2 0.898 131.3 32.8 -85.9 -45.8 76.5 67.2 149.3 159 158 A I T <5S+ 0 0 103 -4,-1.4 -3,-0.2 -5,-0.4 -2,-0.1 0.810 131.0 31.0 -86.2 -33.7 76.0 63.8 151.0 160 159 A N S - 0 0 93 -2,-0.3 4,-3.0 -40,-0.2 5,-0.3 -0.514 50.4 -87.7 -84.6 171.4 68.6 79.4 154.9 166 165 A P H > S+ 0 0 6 0, 0.0 4,-1.8 0, 0.0 9,-0.1 0.887 128.7 43.2 -51.4 -47.2 70.6 82.5 153.9 167 166 A E H > S+ 0 0 144 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.912 115.9 49.5 -63.9 -43.8 72.5 82.8 157.2 168 167 A G H > S+ 0 0 20 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.860 108.5 52.8 -61.2 -36.9 73.2 79.1 157.3 169 168 A A H X>S+ 0 0 0 -4,-3.0 5,-2.0 2,-0.2 6,-1.3 0.813 109.0 50.3 -71.6 -30.7 74.3 79.2 153.7 170 169 A X H ><5S+ 0 0 75 -4,-1.8 3,-0.6 -5,-0.3 -2,-0.2 0.962 111.0 47.7 -68.1 -52.0 76.8 82.0 154.7 171 170 A A H 3<5S+ 0 0 69 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.883 113.9 49.8 -51.2 -38.6 78.1 79.9 157.6 172 171 A A H 3<5S- 0 0 2 -4,-2.3 -22,-2.7 -5,-0.2 -1,-0.2 0.769 120.5-105.7 -80.3 -19.9 78.4 76.9 155.1 173 172 A G T <<5S+ 0 0 13 -4,-1.2 -3,-0.2 -3,-0.6 -4,-0.1 0.444 91.8 109.1 113.3 1.2 80.3 78.8 152.4 174 173 A F S - 0 0 32 -60,-0.2 4,-1.2 -2,-0.2 -58,-0.1 -0.455 44.4-104.0 -85.3 162.1 68.0 92.5 152.7 181 180 A V T 4 S+ 0 0 76 -60,-0.4 4,-0.3 1,-0.2 3,-0.2 0.849 124.9 46.7 -49.4 -33.5 66.1 91.9 149.5 182 181 A E T 4 S+ 0 0 162 1,-0.2 4,-0.5 2,-0.1 3,-0.4 0.865 108.0 53.4 -82.1 -37.5 66.3 95.7 149.0 183 182 A E T > S+ 0 0 113 1,-0.2 4,-2.9 2,-0.1 5,-0.3 0.652 84.8 94.1 -69.2 -12.6 70.0 96.1 149.8 184 183 A L H X S+ 0 0 13 -4,-1.2 4,-2.4 1,-0.2 -1,-0.2 0.873 85.3 40.6 -54.6 -55.1 71.1 93.5 147.3 185 184 A Q H > S+ 0 0 156 -3,-0.4 4,-2.4 -4,-0.3 -1,-0.2 0.943 119.7 48.0 -60.0 -43.1 71.9 95.6 144.2 186 185 A G H > S+ 0 0 44 -4,-0.5 4,-1.9 1,-0.2 -2,-0.2 0.853 110.1 50.0 -67.5 -38.2 73.6 98.3 146.4 187 186 A A H X S+ 0 0 18 -4,-2.9 4,-1.9 2,-0.2 -1,-0.2 0.928 110.3 51.9 -67.6 -40.1 75.6 95.8 148.4 188 187 A A H X S+ 0 0 1 -4,-2.4 4,-2.5 -5,-0.3 -2,-0.2 0.908 110.9 46.4 -59.9 -49.2 76.9 94.2 145.1 189 188 A L H X S+ 0 0 74 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.846 109.2 56.3 -61.2 -34.0 78.0 97.6 143.7 190 189 A A H X S+ 0 0 57 -4,-1.9 4,-1.3 -5,-0.2 -2,-0.2 0.889 110.4 43.0 -67.0 -37.3 79.6 98.4 147.0 191 190 A V H X S+ 0 0 18 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.869 113.1 53.2 -70.6 -42.6 81.8 95.2 146.7 192 191 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.923 104.8 55.5 -55.1 -42.7 82.4 95.9 143.1 193 192 A A H < S+ 0 0 45 -4,-2.7 4,-0.5 1,-0.2 -1,-0.2 0.886 109.5 46.2 -61.5 -39.5 83.6 99.4 144.2 194 193 A Q H >< S+ 0 0 121 -4,-1.3 3,-0.6 1,-0.2 -1,-0.2 0.806 110.4 52.9 -72.5 -29.6 86.2 97.8 146.5 195 194 A L H >< S+ 0 0 33 -4,-2.1 3,-2.1 1,-0.2 -2,-0.2 0.849 95.4 68.5 -73.0 -32.9 87.3 95.3 143.8 196 195 A K T 3< S+ 0 0 83 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.793 91.3 66.3 -53.0 -24.8 87.9 98.2 141.4 197 196 A K T < S+ 0 0 154 -3,-0.6 -1,-0.3 -4,-0.5 2,-0.2 0.530 87.0 83.6 -78.8 -7.4 90.8 99.1 143.7 198 197 A I S < S- 0 0 72 -3,-2.1 2,-0.6 -4,-0.1 3,-0.1 -0.548 90.5 -97.5 -97.3 162.9 92.9 96.0 143.0 199 198 A N > - 0 0 106 -2,-0.2 4,-2.5 1,-0.2 5,-0.1 -0.659 28.4-155.0 -85.6 119.5 95.3 95.4 140.2 200 199 A X H > S+ 0 0 37 -2,-0.6 4,-2.7 2,-0.2 -1,-0.2 0.846 91.7 51.2 -67.0 -37.2 93.5 93.4 137.5 201 200 A N H > S+ 0 0 88 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.961 112.3 45.0 -68.5 -48.6 96.6 91.8 136.1 202 201 A A H > S+ 0 0 45 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.854 112.8 54.4 -57.6 -36.3 97.8 90.6 139.5 203 202 A H H X S+ 0 0 31 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.953 109.9 45.6 -61.3 -49.7 94.2 89.4 140.2 204 203 A K H X S+ 0 0 64 -4,-2.7 4,-2.5 -112,-0.3 5,-0.2 0.943 116.3 43.7 -60.4 -54.4 94.1 87.3 137.0 205 204 A K H X S+ 0 0 117 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.915 115.5 48.4 -61.3 -45.9 97.6 85.7 137.5 206 205 A T H X S+ 0 0 82 -4,-2.5 4,-3.6 -5,-0.2 5,-0.3 0.917 110.4 53.0 -62.2 -40.8 97.0 85.1 141.3 207 206 A K H X S+ 0 0 14 -4,-2.8 4,-2.6 -5,-0.2 -2,-0.2 0.955 112.2 43.1 -59.7 -52.1 93.5 83.5 140.5 208 207 A L H X S+ 0 0 75 -4,-2.5 4,-0.6 -5,-0.2 -1,-0.2 0.848 117.7 47.6 -60.7 -32.7 95.0 81.1 137.9 209 208 A K H >< S+ 0 0 184 -4,-2.0 3,-0.8 -5,-0.2 4,-0.3 0.952 116.3 41.4 -75.7 -48.6 98.0 80.3 140.3 210 209 A V H 3< S+ 0 0 113 -4,-3.6 3,-0.4 1,-0.2 4,-0.2 0.925 121.1 43.5 -60.9 -42.6 95.9 79.8 143.4 211 210 A R H 3X S+ 0 0 31 -4,-2.6 4,-3.3 -5,-0.3 -1,-0.2 0.378 78.7 105.8 -92.2 3.2 93.2 77.8 141.5 212 211 A K H S+ 0 0 49 -3,-0.4 4,-2.5 -4,-0.3 -1,-0.3 0.911 115.0 45.8 -47.6 -47.3 94.7 72.5 141.4 214 213 A L H > S+ 0 0 16 -4,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.929 113.4 49.8 -69.5 -43.2 91.0 73.2 141.3 215 214 A L H X S+ 0 0 7 -4,-3.3 4,-2.0 2,-0.2 -2,-0.2 0.920 112.8 45.0 -64.9 -44.7 91.1 74.0 137.6 216 215 A D H X S+ 0 0 74 -4,-3.0 4,-2.3 -5,-0.2 -1,-0.2 0.950 113.4 51.6 -62.7 -45.9 93.0 70.8 136.6 217 216 A T H X S+ 0 0 61 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.837 108.7 50.4 -54.7 -42.9 90.7 68.7 138.9 218 217 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.884 109.2 51.6 -64.3 -41.1 87.6 70.2 137.2 219 218 A D H X S+ 0 0 60 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.926 113.2 44.5 -61.1 -46.2 89.0 69.4 133.7 220 219 A A H X S+ 0 0 64 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.936 115.5 49.7 -59.7 -46.6 89.6 65.7 134.8 221 220 A A H X S+ 0 0 6 -4,-2.5 4,-2.5 1,-0.2 -81,-0.3 0.875 104.0 56.5 -60.1 -45.8 86.2 65.6 136.5 222 221 A I H X S+ 0 0 8 -4,-2.7 4,-1.8 2,-0.2 -1,-0.2 0.919 113.2 43.3 -57.2 -40.0 84.3 67.0 133.4 223 222 A E H X S+ 0 0 90 -4,-1.5 4,-2.1 1,-0.2 -2,-0.2 0.923 113.0 49.5 -73.3 -47.7 85.8 64.1 131.5 224 223 A Q H X S+ 0 0 80 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.815 110.4 52.6 -53.5 -36.0 85.1 61.5 134.2 225 224 A D H X S+ 0 0 6 -4,-2.5 4,-2.3 2,-0.2 5,-0.4 0.871 107.0 52.0 -75.4 -40.0 81.5 62.7 134.4 226 225 A R H < S+ 0 0 98 -4,-1.8 4,-0.2 -5,-0.2 -2,-0.2 0.965 119.0 35.8 -50.3 -60.3 81.0 62.4 130.6 227 226 A Q H < S+ 0 0 119 -4,-2.1 -2,-0.2 1,-0.1 -3,-0.2 0.922 138.1 11.2 -63.7 -46.1 82.2 58.8 130.7 228 227 A H H < S+ 0 0 126 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.385 87.7 99.6-125.2 8.2 80.8 57.7 134.1 229 228 A X < 0 0 37 -4,-2.3 -93,-0.2 1,-0.2 -3,-0.1 0.818 360.0 360.0 -67.9 -30.7 78.3 60.1 135.8 230 229 A L 0 0 142 -5,-0.4 -1,-0.2 -4,-0.2 -2,-0.1 0.816 360.0 360.0 -95.6 360.0 75.3 58.1 134.6