==== 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 28-SEP-12 4HC8 . COMPND 2 MOLECULE: ENOYL-COA HYDRATASE/ISOMERASE FAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR P.SAMPATHKUMAR,S.C.ALMO,NEW YORK STRUCTURAL GENOMICS RESEARC . 467 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21130.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 356 76.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 4.1 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 . 4 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 . 15 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 198 42.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.7 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 2 3 2 0 2 2 1 1 3 0 0 0 2 0 2 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 6 2 2 2 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 2 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 2 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 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 D 0 0 201 0, 0.0 27,-0.1 0, 0.0 16,-0.0 0.000 360.0 360.0 360.0 93.9 9.1 33.3 90.0 2 4 A P + 0 0 32 0, 0.0 15,-3.4 0, 0.0 2,-0.4 0.476 360.0 56.0 -71.2 0.3 11.5 35.0 92.6 3 5 A V E -A 16 0A 22 13,-0.2 2,-0.3 2,-0.0 13,-0.2 -0.986 60.7-158.8-143.7 130.4 14.1 32.2 92.6 4 6 A S E -A 15 0A 66 11,-2.6 11,-1.9 -2,-0.4 2,-0.4 -0.799 5.3-159.5-104.0 145.2 16.2 30.4 90.0 5 7 A Y E +A 14 0A 51 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.968 14.8 175.8-117.6 139.6 17.8 27.0 90.4 6 8 A T E -A 13 0A 60 7,-1.6 7,-2.8 -2,-0.4 2,-0.2 -0.924 20.4-147.1-147.8 119.7 20.8 26.0 88.2 7 9 A R E +A 12 0A 149 -2,-0.3 5,-0.3 5,-0.2 2,-0.1 -0.601 15.8 180.0 -79.5 144.3 22.9 22.9 88.2 8 10 A K E > -A 11 0A 87 3,-2.9 3,-0.9 1,-0.3 2,-0.3 -0.529 55.4 -75.9-146.7 80.8 26.6 23.4 87.2 9 11 A D T 3 S+ 0 0 112 1,-0.2 -1,-0.3 -2,-0.1 36,-0.1 -0.559 118.6 3.1 60.6-123.3 28.5 20.1 87.4 10 12 A S T 3 S+ 0 0 52 -2,-0.3 35,-1.9 34,-0.1 36,-0.8 0.441 131.3 49.6 -70.0 -5.6 29.2 19.2 91.1 11 13 A I E < -Ab 8 46A 0 -3,-0.9 -3,-2.9 34,-0.2 2,-0.3 -0.802 65.3-143.5-126.5 171.6 27.3 22.2 92.5 12 14 A A E -Ab 7 47A 0 34,-1.7 36,-1.6 -2,-0.3 2,-0.4 -0.967 12.3-144.9-128.8 153.6 24.0 24.0 92.2 13 15 A V E -Ab 6 48A 5 -7,-2.8 -7,-1.6 -2,-0.3 2,-0.5 -0.968 6.7-164.9-119.0 132.6 23.3 27.7 92.4 14 16 A I E -Ab 5 49A 0 34,-2.9 36,-2.7 -2,-0.4 2,-0.5 -0.973 10.4-170.1-117.1 119.9 20.2 29.3 93.9 15 17 A S E -Ab 4 50A 31 -11,-1.9 -11,-2.6 -2,-0.5 2,-0.5 -0.946 10.3-153.0-116.4 126.2 19.5 32.9 93.0 16 18 A X E +A 3 0A 0 34,-2.2 -13,-0.2 -2,-0.5 2,-0.2 -0.835 28.7 151.4 -93.4 127.9 16.9 35.1 94.6 17 19 A D + 0 0 93 -15,-3.4 2,-0.1 -2,-0.5 4,-0.1 -0.608 4.5 161.7-158.6 88.4 15.6 37.9 92.5 18 20 A D - 0 0 43 -2,-0.2 -2,-0.0 -15,-0.0 0, 0.0 -0.096 66.6 -82.0 -78.9-161.5 12.1 39.1 93.2 19 21 A G S S- 0 0 67 -2,-0.1 -1,-0.0 2,-0.0 0, 0.0 0.793 107.9 -0.6 -71.3 -25.1 11.5 42.5 91.7 20 22 A K S S- 0 0 160 3,-0.0 34,-0.2 32,-0.0 35,-0.1 0.601 124.9 -0.7-129.9 -91.3 13.1 44.4 94.5 21 23 A V S S- 0 0 58 33,-0.1 37,-3.1 -4,-0.1 38,-0.4 0.052 81.0-111.3-120.4 20.4 14.7 43.5 97.9 22 24 A N - 0 0 0 35,-0.2 37,-0.4 1,-0.1 -6,-0.0 0.867 45.5-163.3 47.8 42.1 14.4 39.7 98.0 23 25 A A - 0 0 25 1,-0.1 2,-1.1 35,-0.1 37,-0.2 -0.257 19.3-128.1 -59.4 141.3 11.9 40.0 100.8 24 26 A L + 0 0 2 35,-2.4 -1,-0.1 -3,-0.1 37,-0.1 -0.396 53.6 146.1 -99.3 56.1 11.5 36.7 102.6 25 27 A G > - 0 0 8 -2,-1.1 4,-2.7 35,-0.1 5,-0.2 -0.135 67.7 -84.3 -84.0-176.3 7.7 36.4 102.4 26 28 A P H > S+ 0 0 76 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.917 128.9 50.0 -61.1 -42.7 5.7 33.2 102.1 27 29 A A H > S+ 0 0 68 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.877 112.7 46.1 -62.1 -40.5 6.1 33.1 98.4 28 30 A X H > S+ 0 0 7 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.906 111.3 53.8 -68.8 -40.0 9.9 33.6 98.5 29 31 A Q H X S+ 0 0 13 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.877 108.4 48.4 -61.7 -40.0 10.2 31.0 101.2 30 32 A Q H X S+ 0 0 150 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.919 110.4 50.4 -67.1 -46.0 8.4 28.4 99.2 31 33 A A H X S+ 0 0 24 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.937 111.5 48.1 -60.6 -47.0 10.4 28.9 96.1 32 34 A L H X S+ 0 0 7 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.909 110.6 51.1 -60.9 -40.4 13.7 28.7 98.0 33 35 A N H X S+ 0 0 47 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.923 111.5 48.5 -63.6 -38.4 12.5 25.5 99.7 34 36 A A H X S+ 0 0 45 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.847 109.7 52.3 -66.5 -38.1 11.6 24.0 96.3 35 37 A A H X S+ 0 0 5 -4,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.902 109.8 48.0 -69.8 -36.7 14.9 25.0 95.0 36 38 A I H X S+ 0 0 2 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.873 105.8 59.0 -70.1 -34.1 16.7 23.3 97.8 37 39 A D H X S+ 0 0 63 -4,-2.1 4,-3.0 1,-0.2 -1,-0.2 0.914 103.4 53.4 -58.5 -40.3 14.4 20.2 97.2 38 40 A N H X S+ 0 0 49 -4,-1.8 4,-3.4 1,-0.2 -1,-0.2 0.902 107.8 49.3 -57.6 -42.7 15.9 20.1 93.7 39 41 A A H X>S+ 0 0 0 -4,-1.4 5,-1.5 2,-0.2 4,-0.8 0.867 109.3 52.2 -66.4 -39.2 19.4 20.1 95.2 40 42 A D H ><5S+ 0 0 74 -4,-2.5 3,-1.6 2,-0.2 -2,-0.2 0.988 113.8 43.5 -55.6 -59.3 18.4 17.3 97.5 41 43 A R H 3<5S+ 0 0 172 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.887 113.4 50.3 -53.8 -46.3 17.1 15.3 94.4 42 44 A D H 3<5S- 0 0 45 -4,-3.4 -1,-0.3 -5,-0.2 -2,-0.2 0.595 100.4-139.4 -73.9 -6.9 20.2 16.2 92.4 43 45 A D T <<5 - 0 0 117 -3,-1.6 -3,-0.2 -4,-0.8 -2,-0.1 0.893 30.4-165.2 54.3 45.7 22.5 15.1 95.3 44 46 A V < - 0 0 6 -5,-1.5 -33,-0.2 1,-0.1 -1,-0.1 -0.189 28.2-134.5 -66.3 150.3 24.8 18.0 94.7 45 47 A G S S+ 0 0 25 -35,-1.9 2,-0.3 1,-0.2 -34,-0.2 0.741 87.9 3.1 -72.5 -24.5 28.3 18.2 96.2 46 48 A A E -b 11 0A 0 -36,-0.8 -34,-1.7 46,-0.2 2,-0.3 -0.977 64.4-139.0-160.1 152.5 27.8 21.9 97.2 47 49 A L E -bc 12 94A 0 46,-2.6 48,-3.1 -2,-0.3 2,-0.4 -0.889 11.0-164.6-116.1 139.7 25.1 24.6 97.3 48 50 A V E -bc 13 95A 0 -36,-1.6 -34,-2.9 -2,-0.3 2,-0.4 -0.996 4.5-165.6-122.5 135.6 25.5 28.3 96.5 49 51 A I E +bc 14 96A 4 46,-2.2 48,-3.8 -2,-0.4 2,-0.3 -0.984 12.9 173.8-125.4 133.4 22.9 30.9 97.4 50 52 A T E -bc 15 97A 6 -36,-2.7 -34,-2.2 -2,-0.4 48,-0.2 -0.913 20.7-146.3-134.9 157.8 22.9 34.4 96.0 51 53 A G - 0 0 6 46,-0.9 5,-0.2 -2,-0.3 2,-0.1 0.025 37.5 -88.4 -97.4-147.5 20.8 37.5 96.0 52 54 A N - 0 0 12 3,-1.8 -1,-0.3 -32,-0.1 -35,-0.1 -0.336 50.9 -76.1-116.5-161.5 20.4 39.9 93.1 53 55 A G S S+ 0 0 81 1,-0.2 3,-0.1 -2,-0.1 -36,-0.1 0.459 126.9 39.4 -85.6 -0.1 22.3 43.1 92.1 54 56 A R S S- 0 0 143 1,-0.3 47,-0.8 -34,-0.2 2,-0.3 0.667 123.2 -0.8-114.9 -33.8 20.8 45.4 94.8 55 57 A V E -f 101 0B 8 45,-0.3 -3,-1.8 1,-0.2 -1,-0.3 -0.959 40.0-138.5-149.4 161.7 20.6 43.1 97.9 56 58 A F E S- 0 0 0 45,-3.8 2,-0.2 -2,-0.3 46,-0.2 0.836 94.2 -48.6 -78.1 -59.4 21.2 39.7 99.4 57 59 A S E -f 102 0B 0 44,-1.4 46,-1.9 -3,-0.1 -35,-0.2 -0.793 34.4-141.8-170.9 137.4 17.8 40.2 101.1 58 60 A G - 0 0 27 -37,-3.1 2,-0.2 1,-0.3 47,-0.2 0.512 57.7-124.8 -74.9 -5.3 16.1 43.0 103.1 59 61 A G + 0 0 1 -37,-0.4 -35,-2.4 -38,-0.4 -1,-0.3 -0.637 61.1 8.8 99.9-156.8 14.6 40.4 105.3 60 62 A F S S- 0 0 27 -37,-0.2 2,-0.5 -2,-0.2 -35,-0.1 -0.183 87.0 -91.4 -60.7 152.5 11.0 39.7 106.1 61 63 A D > - 0 0 44 1,-0.2 4,-0.7 -37,-0.1 3,-0.4 -0.584 37.0-149.2 -63.9 116.1 8.2 41.5 104.4 62 64 A L H >> S+ 0 0 134 -2,-0.5 4,-1.6 1,-0.2 3,-0.9 0.880 89.6 52.4 -57.7 -47.0 7.6 44.6 106.6 63 65 A K H 3> S+ 0 0 144 1,-0.3 4,-3.1 2,-0.2 -1,-0.2 0.769 98.4 61.7 -70.1 -29.8 3.9 45.0 105.9 64 66 A I H 34 S+ 0 0 35 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.2 0.737 110.8 44.5 -67.2 -21.7 2.9 41.4 106.7 65 67 A L H X< S+ 0 0 53 -3,-0.9 3,-0.6 -4,-0.7 -2,-0.2 0.824 115.7 47.1 -82.7 -37.6 4.3 42.3 110.2 66 68 A T H 3< S+ 0 0 116 -4,-1.6 -2,-0.2 1,-0.2 -3,-0.2 0.900 91.0 80.5 -65.0 -44.1 2.5 45.7 110.2 67 69 A S T 3< S- 0 0 84 -4,-3.1 -1,-0.2 1,-0.2 -3,-0.1 0.400 92.8-128.5 -58.6 -1.4 -1.0 44.5 109.0 68 70 A G S < S+ 0 0 61 -3,-0.6 2,-1.1 1,-0.2 -1,-0.2 0.279 70.8 124.0 77.5 -13.1 -2.1 43.2 112.5 69 71 A E > - 0 0 114 1,-0.2 4,-0.9 -5,-0.1 -1,-0.2 -0.698 42.8-171.7 -86.2 99.7 -3.1 39.8 111.2 70 72 A V H >> + 0 0 48 -2,-1.1 4,-2.2 1,-0.2 3,-0.9 0.901 66.0 62.9 -67.8 -52.5 -1.0 37.6 113.5 71 73 A Q H 3> S+ 0 0 147 1,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.841 106.5 44.8 -46.1 -49.5 -1.2 34.0 112.2 72 74 A P H 3> S+ 0 0 48 0, 0.0 4,-1.6 0, 0.0 -1,-0.3 0.833 111.6 54.3 -69.7 -28.1 0.3 34.7 108.8 73 75 A A H < S+ 0 0 5 -4,-1.8 3,-0.6 2,-0.2 -2,-0.2 0.855 110.4 57.9 -81.4 -38.4 20.6 25.4 105.6 88 90 A L H 3< S+ 0 0 1 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.782 117.1 34.6 -61.8 -27.4 22.5 25.5 108.9 89 91 A S T 3< S+ 0 0 29 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.343 85.5 139.0-104.6 3.1 22.2 21.6 109.1 90 92 A Y < - 0 0 7 -3,-0.6 4,-0.1 -4,-0.2 -3,-0.1 -0.153 55.2-135.3 -51.6 135.5 22.4 21.0 105.4 91 93 A P S S+ 0 0 57 0, 0.0 111,-0.2 0, 0.0 -1,-0.2 0.636 86.0 63.4 -73.4 -10.4 24.6 17.9 104.7 92 94 A K S S- 0 0 16 109,-0.1 -46,-0.2 110,-0.1 -47,-0.1 -0.848 101.5 -90.6-107.4 152.1 26.5 19.6 101.9 93 95 A P - 0 0 4 0, 0.0 -46,-2.6 0, 0.0 2,-0.5 -0.329 42.1-152.1 -57.6 139.5 28.7 22.7 102.1 94 96 A V E -c 47 0A 0 -48,-0.2 20,-1.6 -4,-0.1 21,-1.3 -0.978 7.9-164.3-120.8 123.8 26.6 25.8 101.6 95 97 A V E -cd 48 115A 0 -48,-3.1 -46,-2.2 -2,-0.5 2,-0.5 -0.924 7.3-150.9-116.5 119.0 28.2 28.9 100.2 96 98 A X E -cd 49 116A 0 19,-2.4 21,-2.7 -2,-0.6 2,-0.8 -0.710 1.7-160.3 -91.0 124.3 26.5 32.3 100.5 97 99 A A E -cd 50 117A 0 -48,-3.8 -46,-0.9 -2,-0.5 2,-0.9 -0.884 11.2-157.5-102.0 99.4 27.2 34.9 97.8 98 100 A C + 0 0 0 19,-3.4 21,-0.4 -2,-0.8 -42,-0.1 -0.730 17.8 174.2 -87.0 105.4 26.2 38.1 99.4 99 101 A T - 0 0 14 -2,-0.9 2,-0.3 -44,-0.2 -1,-0.2 0.299 63.3 -13.0-104.6 -0.0 25.5 40.4 96.4 100 102 A G S S- 0 0 2 1,-0.1 -45,-0.3 23,-0.1 22,-0.1 -0.914 105.2 -23.3-166.0-157.8 24.2 43.4 98.3 101 103 A H E -f 55 0B 65 -47,-0.8 -45,-3.8 -2,-0.3 -44,-1.4 -0.119 46.3-156.6 -57.0 158.4 23.0 44.4 101.7 102 104 A A E -fg 57 124B 0 21,-2.5 23,-1.9 -46,-0.2 2,-0.4 -0.917 16.6-178.7-146.3 108.3 21.6 41.8 104.1 103 105 A I E > - g 0 125B 28 -46,-1.9 3,-2.8 -2,-0.3 23,-0.2 -0.908 50.3 -42.2-122.5 132.9 19.3 43.1 106.8 104 106 A A T >> S+ 0 0 11 21,-3.0 4,-2.4 -2,-0.4 3,-1.1 -0.189 138.2 17.0 51.5-123.1 17.6 41.3 109.7 105 107 A X H 3> S+ 0 0 3 1,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.787 128.5 58.8 -53.2 -27.9 16.2 38.0 108.3 106 108 A G H <> S+ 0 0 0 -3,-2.8 4,-2.4 2,-0.2 -1,-0.3 0.927 107.8 42.8 -64.2 -47.6 18.6 38.6 105.4 107 109 A A H <> S+ 0 0 0 -3,-1.1 4,-2.6 18,-0.3 -2,-0.2 0.889 114.0 52.1 -61.4 -42.8 21.6 38.7 107.7 108 110 A F H < S+ 0 0 1 -4,-2.4 4,-0.3 2,-0.2 -2,-0.2 0.949 110.5 47.4 -64.0 -44.0 20.3 35.7 109.7 109 111 A L H >< S+ 0 0 5 -4,-2.6 3,-1.9 -5,-0.3 -2,-0.2 0.952 111.3 52.4 -59.2 -47.5 19.9 33.7 106.5 110 112 A L H >< S+ 0 0 0 -4,-2.4 3,-1.8 1,-0.3 -2,-0.2 0.894 101.5 60.6 -51.5 -43.9 23.4 34.8 105.5 111 113 A S T 3< S+ 0 0 1 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.498 90.3 71.2 -72.0 1.2 24.8 33.6 108.8 112 114 A C T < S+ 0 0 0 -3,-1.9 -1,-0.3 -4,-0.3 2,-0.3 0.355 78.4 103.9 -96.0 5.5 23.6 30.0 108.1 113 115 A G S < S- 0 0 0 -3,-1.8 -18,-0.2 1,-0.1 3,-0.1 -0.629 70.9-138.1 -85.3 146.1 26.3 29.5 105.4 114 116 A D S S+ 0 0 34 -20,-1.6 2,-0.3 -2,-0.3 -19,-0.2 0.847 98.7 13.8 -60.5 -36.2 29.4 27.5 105.8 115 117 A H E S-d 95 0A 27 -21,-1.3 -19,-2.4 2,-0.0 2,-0.4 -0.986 74.5-159.7-148.7 134.7 31.3 30.2 103.9 116 118 A R E -d 96 0A 4 -2,-0.3 58,-2.6 -21,-0.2 59,-1.7 -0.982 5.0-167.7-131.6 116.0 30.0 33.7 103.2 117 119 A V E +de 97 175A 0 -21,-2.7 -19,-3.4 -2,-0.4 2,-0.3 -0.896 19.3 148.9-111.2 133.4 31.4 36.0 100.5 118 120 A A E - e 0 176A 1 57,-2.1 59,-3.1 -2,-0.4 2,-0.2 -0.905 39.0-103.6-150.1 178.9 30.6 39.7 100.2 119 121 A A > - 0 0 2 -21,-0.4 3,-1.2 -2,-0.3 45,-0.7 -0.705 35.1-108.8-107.2 162.8 32.0 43.1 99.0 120 122 A H T 3 S+ 0 0 42 57,-0.3 47,-0.1 -2,-0.2 58,-0.1 0.816 113.5 55.1 -55.5 -36.7 33.3 46.0 101.2 121 123 A A T 3 S+ 0 0 19 42,-0.1 2,-0.5 43,-0.1 -1,-0.2 0.566 81.9 104.3 -78.2 -13.7 30.2 48.2 100.5 122 124 A Y < - 0 0 34 -3,-1.2 42,-0.6 -24,-0.1 2,-0.3 -0.650 63.7-138.3 -88.4 123.4 27.5 45.8 101.6 123 125 A N E - H 0 163B 19 -2,-0.5 -21,-2.5 40,-0.1 2,-0.5 -0.539 14.1-168.6 -76.1 135.0 25.8 46.4 104.9 124 126 A I E +gH 102 162B 1 38,-2.1 38,-1.8 -2,-0.3 2,-0.3 -0.995 26.8 153.0-129.9 119.8 25.1 43.5 107.2 125 127 A Q E -g 103 0B 32 -23,-1.9 -21,-3.0 -2,-0.5 2,-1.1 -0.975 52.0-143.0-161.2 130.1 22.8 44.5 110.0 126 128 A A + 0 0 0 34,-0.5 3,-0.4 -2,-0.3 4,-0.2 -0.862 32.3 177.7 -88.7 96.5 20.3 43.3 112.5 127 129 A N >> + 0 0 35 -2,-1.1 4,-1.3 1,-0.2 3,-0.7 0.417 42.4 111.9 -88.5 5.1 18.3 46.6 112.4 128 130 A E G >4>S+ 0 0 18 1,-0.3 5,-2.5 2,-0.2 3,-1.0 0.859 77.1 46.0 -45.0 -54.0 15.6 45.4 114.7 129 131 A V G >45S+ 0 0 70 -3,-0.4 3,-0.8 27,-0.4 -1,-0.3 0.859 108.7 57.2 -66.4 -31.0 16.4 47.8 117.6 130 132 A A G <45S+ 0 0 74 -3,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.741 113.7 39.1 -68.1 -24.3 16.7 50.8 115.2 131 133 A I G <<5S- 0 0 93 -4,-1.3 -1,-0.2 -3,-1.0 -2,-0.2 0.246 126.6 -93.8-111.0 9.8 13.1 50.2 114.0 132 134 A G T < 5S+ 0 0 72 -3,-0.8 2,-0.3 -4,-0.4 -3,-0.2 0.473 82.7 119.3 98.6 5.9 11.6 49.3 117.4 133 135 A X < - 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0 0 65 22,-1.8 4,-2.1 -2,-0.1 5,-0.2 -0.247 39.4-101.2 -61.2 165.4 32.7 37.4 118.1 149 151 A R H > S+ 0 0 231 1,-0.2 4,-1.3 2,-0.2 -1,-0.1 0.907 121.6 40.1 -58.8 -43.2 31.6 38.1 121.7 150 152 A S H > S+ 0 0 97 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.893 114.2 50.6 -80.1 -35.2 32.0 41.9 121.4 151 153 A A H > S+ 0 0 9 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.889 106.9 58.2 -64.6 -33.6 30.5 42.2 117.9 152 154 A Y H X S+ 0 0 40 -4,-2.1 4,-1.4 1,-0.2 5,-0.2 0.908 102.9 52.5 -62.5 -44.8 27.5 40.2 119.1 153 155 A Q H X>S+ 0 0 122 -4,-1.3 4,-1.1 1,-0.2 5,-0.6 0.902 116.1 39.2 -57.0 -42.0 26.8 42.7 121.8 154 156 A Q H X5S+ 0 0 82 -4,-1.5 6,-2.2 1,-0.2 4,-0.5 0.827 109.5 58.1 -83.2 -30.3 26.7 45.6 119.3 155 157 A A H <5S+ 0 0 0 -4,-2.8 -29,-0.3 4,-0.2 -1,-0.2 0.854 118.4 33.7 -64.2 -33.2 25.0 43.9 116.5 156 158 A T H ><5S+ 0 0 18 -4,-1.4 3,-0.9 -5,-0.2 -27,-0.4 0.948 125.7 27.5 -88.9 -78.5 22.1 43.2 118.8 157 159 A G H 3<5S+ 0 0 44 -4,-1.1 -3,-0.2 1,-0.3 -2,-0.1 0.712 135.1 34.1 -65.8 -21.3 21.4 45.9 121.4 158 160 A L T 3<> -H 123 0B 43 -2,-0.4 3,-1.8 -40,-0.2 4,-0.8 -0.993 49.4 -46.6-140.1 134.8 30.7 46.4 106.3 164 166 A G H 3> S+ 0 0 3 -45,-0.7 4,-2.5 -42,-0.6 3,-0.3 -0.076 126.3 14.9 50.6-121.3 33.7 44.7 104.7 165 167 A E H 3> S+ 0 0 120 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.804 129.6 51.9 -64.0 -30.5 36.6 44.4 107.0 166 168 A T H <> S+ 0 0 70 -3,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.838 110.3 49.3 -76.8 -32.8 34.6 45.1 110.1 167 169 A A H X>S+ 0 0 0 -4,-0.8 5,-2.3 -3,-0.3 4,-1.5 0.905 113.0 47.5 -64.8 -43.1 32.0 42.4 109.1 168 170 A L H ><5S+ 0 0 62 -4,-2.5 3,-0.8 2,-0.2 -2,-0.2 0.981 113.9 45.5 -64.6 -56.0 34.9 39.9 108.5 169 171 A A H 3<5S+ 0 0 77 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.868 114.5 51.1 -51.1 -37.8 36.6 40.7 111.9 170 172 A A H 3<5S- 0 0 5 -4,-1.7 -22,-1.8 -5,-0.2 -1,-0.2 0.734 115.6-116.4 -74.1 -24.2 33.0 40.5 113.5 171 173 A G T <<5S+ 0 0 12 -4,-1.5 -3,-0.2 -3,-0.8 -2,-0.1 0.785 83.4 117.0 86.8 29.0 32.3 37.1 111.9 172 174 A F S > - 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0 0 69 -5,-1.8 2,-0.3 -6,-0.2 -1,-0.2 -0.713 54.4-134.9 -97.5 136.5 49.1 52.3 73.7 372 136 B T - 0 0 116 -2,-0.4 23,-0.0 -3,-0.1 -6,-0.0 -0.640 35.8-105.3 -81.0 143.5 52.3 53.8 75.1 373 137 B I - 0 0 13 -2,-0.3 -1,-0.1 1,-0.1 5,-0.0 -0.569 33.6-119.4 -79.0 124.5 51.6 56.2 77.9 374 138 B P >> - 0 0 13 0, 0.0 4,-2.0 0, 0.0 3,-1.5 -0.357 21.0-118.0 -61.2 140.3 52.1 59.9 76.9 375 139 B Y H 3> S+ 0 0 156 1,-0.3 4,-1.9 2,-0.2 5,-0.2 0.789 113.0 59.4 -44.7 -35.2 54.7 61.8 78.9 376 140 B A H 3> S+ 0 0 0 81,-0.4 4,-1.2 1,-0.2 -1,-0.3 0.867 106.9 46.0 -71.6 -32.5 52.1 64.2 80.3 377 141 B A H <> S+ 0 0 0 -3,-1.5 4,-2.4 2,-0.2 5,-0.2 0.907 109.5 55.5 -71.9 -43.3 50.2 61.3 81.9 378 142 B L H X S+ 0 0 35 -4,-2.0 4,-3.3 1,-0.2 -2,-0.2 0.905 107.2 49.8 -51.8 -42.6 53.5 59.9 83.3 379 143 B E H X S+ 0 0 37 -4,-1.9 4,-1.1 1,-0.2 -1,-0.2 0.837 108.5 51.6 -75.8 -32.9 54.3 63.1 85.0 380 144 B I H X S+ 0 0 0 -4,-1.2 4,-0.5 -5,-0.2 3,-0.4 0.956 114.4 43.5 -61.1 -48.6 51.0 63.4 86.6 381 145 B X H >X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 3,-1.5 0.901 109.2 57.4 -67.0 -39.3 51.3 59.8 87.9 382 146 B K H 3< S+ 0 0 120 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.813 101.0 58.9 -63.8 -27.8 54.9 60.4 89.0 383 147 B L H 3< S+ 0 0 53 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.728 121.8 19.7 -71.0 -23.2 53.7 63.3 91.1 384 148 B R H << S+ 0 0 46 -3,-1.5 2,-0.2 -4,-0.5 -2,-0.2 0.689 102.8 86.8-119.0 -34.6 51.3 61.2 93.3 385 149 B L S < S- 0 0 14 -4,-2.7 24,-0.2 -5,-0.2 23,-0.1 -0.510 78.5-107.0 -84.1 142.3 52.2 57.5 93.0 386 150 B T > - 0 0 70 22,-2.5 4,-2.8 -2,-0.2 5,-0.2 -0.211 36.9-109.8 -47.6 152.8 54.7 55.6 95.1 387 151 B R H > S+ 0 0 225 2,-0.2 4,-1.6 1,-0.2 -1,-0.1 0.927 120.5 42.4 -56.8 -48.5 57.9 54.7 93.3 388 152 B S H > S+ 0 0 94 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.891 115.9 48.7 -68.5 -38.0 57.0 51.0 93.2 389 153 B A H > S+ 0 0 11 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.885 106.3 58.3 -64.8 -38.1 53.3 51.7 92.3 390 154 B Y H X S+ 0 0 38 -4,-2.8 4,-1.6 1,-0.2 5,-0.2 0.931 105.4 50.8 -56.5 -43.5 54.5 54.1 89.6 391 155 B Q H X>S+ 0 0 121 -4,-1.6 4,-1.1 1,-0.2 5,-0.5 0.889 115.0 39.7 -62.2 -41.8 56.3 51.2 88.0 392 156 B Q H X5S+ 0 0 82 -4,-1.5 6,-1.9 1,-0.2 4,-1.0 0.846 111.5 56.5 -83.9 -32.1 53.5 48.8 88.0 393 157 B A H <5S+ 0 0 0 -4,-3.1 -29,-0.3 4,-0.2 -1,-0.2 0.853 116.6 36.6 -62.6 -35.6 50.8 51.3 87.1 394 158 B T H ><5S+ 0 0 17 -4,-1.6 3,-1.0 -5,-0.3 -27,-0.4 0.963 127.7 25.4 -82.3 -77.8 52.7 52.3 83.9 395 159 B G H 3<5S+ 0 0 42 -4,-1.1 -3,-0.2 1,-0.2 -2,-0.1 0.748 131.9 36.6 -62.4 -32.7 54.3 49.2 82.5 396 160 B L T 3<> - 0 0 46 -2,-0.3 3,-1.9 -40,-0.2 4,-1.0 -0.997 48.3 -45.9-142.3 138.2 41.3 49.4 94.3 402 166 B G H 3> S+ 0 0 3 -45,-0.6 4,-2.1 -42,-0.4 5,-0.1 -0.091 128.9 12.3 47.8-118.8 40.5 50.7 97.8 403 167 B E H 3> S+ 0 0 122 1,-0.2 4,-2.9 2,-0.2 -1,-0.3 0.764 130.6 53.6 -65.5 -34.2 43.5 50.1 100.1 404 168 B T H <> S+ 0 0 69 -3,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.904 110.4 47.8 -63.6 -42.8 45.8 49.2 97.3 405 169 B A H X>S+ 0 0 0 -4,-1.0 5,-2.1 2,-0.2 4,-1.2 0.896 114.6 47.3 -63.9 -35.8 44.9 52.5 95.6 406 170 B L H <5S+ 0 0 58 -4,-2.1 3,-0.4 2,-0.2 -2,-0.2 0.928 111.8 47.1 -75.0 -44.5 45.4 54.3 98.9 407 171 B A H <5S+ 0 0 82 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.892 114.5 50.9 -62.4 -37.2 48.8 52.7 99.7 408 172 B A H <5S- 0 0 6 -4,-2.2 -22,-2.5 -5,-0.2 -1,-0.2 0.713 114.4-112.3 -72.3 -24.7 49.8 53.4 96.1 409 173 B G T <5S+ 0 0 13 -4,-1.2 -3,-0.2 -3,-0.4 -4,-0.1 0.633 85.1 114.0 97.4 14.7 48.9 57.1 96.0 410 174 B F S > - 0 0 44 -2,-0.3 3,-2.2 -59,-0.1 4,-0.6 -0.447 48.6-112.5 -65.8 145.7 31.3 54.0 101.3 417 181 B P G >4 S+ 0 0 44 0, 0.0 3,-1.3 0, 0.0 4,-0.5 0.864 115.3 53.2 -50.9 -46.6 29.8 54.7 97.9 418 182 B E G 34 S+ 0 0 128 1,-0.3 4,-0.2 2,-0.1 -2,-0.1 0.551 115.5 44.1 -70.2 -2.9 26.6 56.5 99.0 419 183 B V G <> S+ 0 0 61 -3,-2.2 4,-2.1 2,-0.1 5,-0.3 0.381 83.7 94.4-119.9 -1.7 28.9 58.8 101.1 420 184 B V H S+ 0 0 50 -4,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.970 115.3 45.4 -67.2 -57.2 30.1 62.8 97.3 422 186 B S H > S+ 0 0 62 -4,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.843 113.3 52.2 -62.5 -29.6 29.0 64.2 100.7 423 187 B R H X S+ 0 0 48 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.930 107.9 50.5 -72.5 -43.7 32.4 63.4 102.2 424 188 B A H X S+ 0 0 0 -4,-2.2 4,-2.8 -5,-0.3 -2,-0.2 0.892 111.7 50.0 -49.7 -43.0 34.2 65.2 99.3 425 189 B E H X S+ 0 0 21 -4,-2.1 4,-2.9 2,-0.2 -2,-0.2 0.958 110.0 47.8 -68.7 -50.1 31.9 68.2 100.0 426 190 B E H X S+ 0 0 111 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.890 113.7 49.4 -53.7 -42.2 32.6 68.2 103.7 427 191 B A H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 -2,-0.2 0.934 108.6 52.0 -65.7 -46.8 36.3 68.0 102.9 428 192 B A H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.928 108.3 52.9 -54.9 -44.0 36.1 70.8 100.4 429 193 B R H X S+ 0 0 88 -4,-2.9 4,-0.6 2,-0.2 -2,-0.2 0.936 110.5 45.8 -58.2 -47.1 34.4 72.9 103.2 430 194 B E H >< S+ 0 0 113 -4,-2.3 3,-1.9 1,-0.2 4,-0.4 0.956 112.1 52.2 -58.0 -48.3 37.3 72.2 105.6 431 195 B F H >< S+ 0 0 45 -4,-3.0 3,-2.0 1,-0.3 -1,-0.2 0.858 98.5 63.8 -62.9 -33.8 39.9 73.0 102.9 432 196 B A H 3< S+ 0 0 29 -4,-2.2 -1,-0.3 1,-0.3 4,-0.2 0.726 92.5 65.5 -58.8 -22.8 38.2 76.3 102.2 433 197 B G T << S+ 0 0 70 -3,-1.9 -1,-0.3 -4,-0.6 -2,-0.2 0.650 82.9 99.1 -71.5 -17.1 39.1 77.4 105.7 434 198 B L S < S- 0 0 96 -3,-2.0 2,-0.5 -4,-0.4 3,-0.0 -0.453 97.5 -90.4 -70.8 145.6 42.8 77.2 104.7 435 199 B N > - 0 0 111 1,-0.2 4,-2.7 -2,-0.1 5,-0.2 -0.408 38.2-151.2 -57.2 110.6 44.5 80.4 103.9 436 200 B Q H > S+ 0 0 85 -2,-0.5 4,-2.6 -4,-0.2 5,-0.2 0.842 89.5 49.0 -55.4 -41.2 43.8 80.6 100.1 437 201 B H H > S+ 0 0 138 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.978 115.3 42.0 -67.4 -54.6 47.0 82.6 99.3 438 202 B A H > S+ 0 0 44 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.858 114.6 54.1 -58.9 -36.6 49.4 80.4 101.2 439 203 B H H X S+ 0 0 32 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.960 110.7 43.8 -62.1 -52.9 47.6 77.4 99.9 440 204 B A H X S+ 0 0 15 -4,-2.6 4,-1.4 -111,-0.3 -1,-0.2 0.782 116.9 47.4 -64.4 -31.4 47.9 78.4 96.2 441 205 B A H X S+ 0 0 35 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.926 115.0 42.9 -76.3 -49.2 51.5 79.4 96.7 442 206 B T H X S+ 0 0 91 -4,-2.9 4,-2.1 1,-0.2 5,-0.2 0.943 112.0 56.1 -60.8 -49.1 52.6 76.3 98.6 443 207 B K H X S+ 0 0 8 -4,-2.9 4,-0.9 -5,-0.3 -1,-0.2 0.902 108.0 47.1 -44.1 -54.0 50.7 74.1 96.2 444 208 B L H X S+ 0 0 74 -4,-1.4 4,-0.5 1,-0.2 3,-0.5 0.879 111.0 51.2 -64.5 -39.6 52.6 75.6 93.2 445 209 B R H < S+ 0 0 215 -4,-2.1 3,-0.3 1,-0.2 4,-0.3 0.807 108.1 53.0 -65.0 -29.4 55.9 75.2 94.9 446 210 B S H < S+ 0 0 77 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.672 121.6 31.1 -81.9 -16.2 55.1 71.5 95.7 447 211 B R H X S+ 0 0 23 -4,-0.9 4,-3.1 -3,-0.5 5,-0.2 0.223 84.3 114.0-120.1 12.2 54.3 70.8 92.0 448 212 B A H X S+ 0 0 44 -4,-0.5 4,-2.3 -3,-0.3 5,-0.2 0.939 80.8 41.5 -54.1 -61.1 56.6 73.3 90.1 449 213 B D H > S+ 0 0 143 -4,-0.3 4,-2.7 1,-0.2 -1,-0.2 0.859 118.0 48.8 -56.4 -37.4 58.9 70.8 88.4 450 214 B A H > S+ 0 0 12 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.912 108.0 51.8 -73.7 -43.5 56.0 68.6 87.5 451 215 B L H X S+ 0 0 9 -4,-3.1 4,-1.8 2,-0.2 -1,-0.2 0.874 111.9 49.5 -56.5 -39.5 53.8 71.4 86.1 452 216 B T H X S+ 0 0 98 -4,-2.3 4,-2.9 -5,-0.2 5,-0.2 0.959 112.5 45.9 -59.1 -57.2 56.9 72.3 83.9 453 217 B A H X S+ 0 0 28 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.845 112.3 51.5 -59.7 -32.8 57.3 68.7 82.7 454 218 B I H X S+ 0 0 0 -4,-2.9 4,-1.4 2,-0.2 -1,-0.2 0.873 108.4 52.1 -70.4 -36.4 53.5 68.5 82.1 455 219 B R H >X S+ 0 0 74 -4,-1.8 4,-2.2 2,-0.2 3,-0.6 0.955 109.3 48.7 -62.9 -50.3 53.7 71.7 80.1 456 220 B A H 3X S+ 0 0 59 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.908 109.7 55.2 -52.5 -40.7 56.5 70.2 78.0 457 221 B G H 3< S+ 0 0 8 -4,-1.9 -81,-0.4 -5,-0.2 -1,-0.2 0.766 105.3 49.9 -68.8 -29.6 54.3 67.1 77.6 458 222 B I H X< S+ 0 0 2 -4,-1.4 3,-1.5 -3,-0.6 4,-0.3 0.904 108.6 53.2 -69.1 -45.0 51.4 69.1 76.2 459 223 B D H >< S+ 0 0 107 -4,-2.2 3,-0.8 1,-0.3 4,-0.2 0.909 109.7 50.8 -54.4 -41.0 53.7 70.8 73.7 460 224 B G T 3X S+ 0 0 25 -4,-1.9 4,-2.5 1,-0.2 -1,-0.3 0.440 72.8 103.4 -80.6 -0.7 54.8 67.3 72.6 461 225 B I H <> S+ 0 0 1 -3,-1.5 4,-1.4 1,-0.2 -1,-0.2 0.852 82.8 57.2 -49.5 -33.1 51.4 65.7 72.1 462 226 B A H X> S+ 0 0 56 -3,-0.8 4,-1.1 -4,-0.3 3,-0.7 0.985 106.3 43.2 -58.8 -65.9 52.3 66.3 68.4 463 227 B A H 3> S+ 0 0 70 1,-0.2 4,-0.8 -4,-0.2 3,-0.3 0.825 105.0 67.5 -50.4 -38.1 55.5 64.2 68.4 464 228 B E H >< S+ 0 0 49 -4,-2.5 3,-1.2 1,-0.3 4,-0.4 0.935 102.5 44.4 -51.7 -51.6 53.7 61.6 70.4 465 229 B F H X< S+ 0 0 49 -4,-1.4 3,-1.0 -3,-0.7 -1,-0.3 0.748 96.4 75.7 -66.1 -27.9 51.4 60.7 67.5 466 230 B G H 3< S+ 0 0 66 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.784 91.6 57.8 -48.8 -32.8 54.3 60.8 65.0 467 231 B L T << 0 0 158 -3,-1.2 -1,-0.2 -4,-0.8 -2,-0.2 0.780 360.0 360.0 -72.0 -31.5 55.3 57.3 66.5 468 232 B A < 0 0 122 -3,-1.0 -3,-0.0 -4,-0.4 -4,-0.0 -0.448 360.0 360.0 -61.2 360.0 51.9 55.6 65.6