==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 05-JAN-00 1DQU . COMPND 2 MOLECULE: ISOCITRATE LYASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR K.L.BRITTON,S.J.LANGRIDGE,P.J.BAKER,K.WEERADECHAPON,S.E.SEDE . 513 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26700.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 397 77.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 2.5 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 28 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 221 43.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.1 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 2 0 4 1 1 2 1 3 2 1 0 0 1 1 0 2 0 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 4 3 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 0 PARALLEL BRIDGES PER LADDER . 2 3 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 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 0 146 0, 0.0 4,-2.7 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 -34.7 2.1 39.1 7.3 2 3 A Y H > + 0 0 115 1,-0.3 4,-6.7 2,-0.2 5,-0.2 0.868 360.0 61.6 -49.2 -41.3 5.8 39.4 6.9 3 4 A I H > S+ 0 0 113 2,-0.2 4,-2.8 1,-0.2 -1,-0.3 0.925 108.3 38.4 -52.5 -54.2 6.0 39.5 10.7 4 5 A E H > S+ 0 0 133 -3,-0.5 4,-1.5 2,-0.2 -1,-0.2 0.866 121.2 47.7 -66.6 -34.1 4.6 36.0 11.1 5 6 A E H X S+ 0 0 126 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.995 113.6 48.6 -64.5 -60.3 6.6 35.1 8.1 6 7 A E H X S+ 0 0 84 -4,-6.7 4,-1.4 1,-0.2 -2,-0.2 0.802 111.6 47.0 -45.5 -50.8 9.7 36.8 9.6 7 8 A D H X S+ 0 0 75 -4,-2.8 4,-2.7 -5,-0.2 3,-0.3 0.943 105.5 55.4 -65.1 -52.1 9.5 35.2 13.0 8 9 A Q H X S+ 0 0 98 -4,-1.5 4,-1.8 1,-0.2 5,-0.3 0.940 106.7 55.5 -45.7 -50.8 9.0 31.6 12.1 9 10 A R H X S+ 0 0 83 -4,-1.7 4,-2.2 1,-0.2 3,-0.3 0.873 107.0 47.6 -47.6 -50.5 12.2 32.0 10.0 10 11 A Y H X S+ 0 0 62 -4,-1.4 4,-1.8 -3,-0.3 -1,-0.2 0.941 113.3 50.0 -52.9 -54.8 14.1 33.1 13.0 11 12 A W H X S+ 0 0 100 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.681 112.0 45.2 -60.7 -25.4 12.7 30.2 15.0 12 13 A D H < S+ 0 0 107 -4,-1.8 4,-0.4 -3,-0.3 -1,-0.2 0.791 109.9 55.0 -89.5 -29.2 13.5 27.6 12.4 13 14 A E H X S+ 0 0 49 -4,-2.2 4,-1.2 -5,-0.3 3,-0.3 0.818 109.4 50.9 -67.1 -33.6 17.0 29.1 12.0 14 15 A V H >X S+ 0 0 4 -4,-1.8 4,-1.8 1,-0.2 3,-1.4 0.986 103.8 53.4 -67.7 -60.8 17.3 28.6 15.7 15 16 A A H 3X S+ 0 0 47 -4,-1.6 4,-0.9 1,-0.3 -1,-0.2 0.637 110.0 53.8 -52.4 -8.9 16.2 25.0 15.7 16 17 A A H 3> S+ 0 0 57 -4,-0.4 4,-1.5 -3,-0.3 -1,-0.3 0.784 104.2 50.2 -97.6 -30.7 18.9 24.5 13.1 17 18 A V H < S+ 0 0 100 -4,-0.9 3,-0.9 -5,-0.3 -1,-0.3 0.888 111.2 49.3 -55.7 -36.3 20.5 20.6 16.1 20 21 A W H >< S+ 0 0 52 -4,-1.5 3,-3.3 -3,-0.5 6,-0.3 0.916 100.9 62.9 -64.3 -46.7 23.9 21.3 14.7 21 22 A W H 3< S+ 0 0 42 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.677 89.9 71.5 -56.2 -12.6 25.1 21.9 18.2 22 23 A K T << S+ 0 0 147 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.665 75.3 125.0 -75.8 -18.6 24.2 18.3 18.7 23 24 A D S X S- 0 0 72 -3,-3.3 3,-1.3 -4,-0.2 4,-0.4 0.089 75.8-118.6 -46.8 150.4 27.2 17.1 16.5 24 25 A S G > S+ 0 0 63 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.706 114.9 69.0 -62.7 -15.4 29.9 14.7 17.7 25 26 A R G > S+ 0 0 0 1,-0.2 3,-0.5 2,-0.1 -1,-0.3 0.897 99.3 45.6 -66.8 -43.4 32.1 17.7 17.1 26 27 A W G X S+ 0 0 11 -3,-1.3 3,-2.3 -6,-0.3 -1,-0.2 0.427 75.1 111.2 -84.2 1.2 30.6 19.5 20.0 27 28 A R G < S+ 0 0 120 -3,-0.6 -1,-0.2 -4,-0.4 -2,-0.1 0.698 92.7 30.9 -49.3 -22.2 30.7 16.6 22.5 28 29 A Y G < S+ 0 0 67 -3,-0.5 2,-0.5 -4,-0.1 -1,-0.3 0.295 98.4 102.7-118.5 4.7 33.4 18.5 24.5 29 30 A T < - 0 0 23 -3,-2.3 2,-0.6 353,-0.1 353,-0.2 -0.791 54.7-153.7 -98.9 132.7 32.5 22.1 23.8 30 31 A K - 0 0 119 351,-1.4 -3,-0.0 -2,-0.5 -2,-0.0 -0.886 6.2-160.3-107.8 112.3 30.7 24.2 26.4 31 32 A R - 0 0 41 -2,-0.6 351,-0.0 1,-0.1 -2,-0.0 -0.803 9.5-169.6 -97.2 110.9 28.5 27.1 25.0 32 33 A P S S+ 0 0 79 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.001 72.1 51.0 -83.3 26.8 27.8 29.8 27.5 33 34 A F S S- 0 0 39 190,-0.0 2,-0.3 4,-0.0 3,-0.1 -0.863 83.7-100.5-148.8 179.5 25.2 31.4 25.2 34 35 A T >> - 0 0 57 -2,-0.3 4,-3.2 1,-0.2 3,-1.2 -0.869 16.0-128.3-119.1 152.8 22.2 30.4 23.1 35 36 A A H 3> S+ 0 0 1 -2,-0.3 4,-2.7 1,-0.3 5,-0.4 0.979 114.8 63.2 -50.0 -53.9 21.3 29.6 19.6 36 37 A E H 34 S+ 0 0 51 1,-0.3 -1,-0.3 2,-0.2 4,-0.1 0.814 110.6 36.6 -38.7 -42.6 18.6 32.1 20.2 37 38 A Q H X> S+ 0 0 94 -3,-1.2 4,-0.6 2,-0.2 3,-0.6 0.828 116.8 50.6 -83.8 -35.8 21.3 34.8 20.7 38 39 A I H >X S+ 0 0 7 -4,-3.2 3,-2.9 1,-0.2 4,-0.5 0.998 109.4 51.4 -61.5 -58.9 23.7 33.5 18.1 39 40 A V H 3< S+ 0 0 4 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.566 104.0 61.1 -53.7 -10.2 20.9 33.4 15.5 40 41 A A H <4 S+ 0 0 53 -3,-0.6 -1,-0.3 -5,-0.4 -2,-0.2 0.613 96.5 56.6 -92.4 -17.2 20.0 37.0 16.4 41 42 A K H << S+ 0 0 124 -3,-2.9 2,-0.2 -4,-0.6 -2,-0.2 0.477 92.9 100.3 -91.3 -2.8 23.4 38.4 15.4 42 43 A R < - 0 0 46 -4,-0.5 4,-0.1 1,-0.1 2,-0.1 -0.555 64.7-138.2 -88.8 149.2 22.8 36.8 11.9 43 44 A G - 0 0 53 2,-0.2 -1,-0.1 -2,-0.2 -2,-0.0 -0.093 31.8 -94.6 -89.4-171.6 21.7 38.7 8.8 44 45 A N S S+ 0 0 126 1,-0.1 2,-0.6 -2,-0.1 -2,-0.0 0.535 104.1 69.1 -90.1 -3.0 19.2 37.7 6.1 45 46 A L S S- 0 0 135 2,-0.0 2,-0.7 0, 0.0 -2,-0.2 -0.936 73.9-145.5-119.6 113.5 21.7 36.2 3.7 46 47 A K - 0 0 96 -2,-0.6 2,-0.5 -4,-0.1 182,-0.0 -0.661 12.5-163.4 -83.1 117.4 23.5 33.0 4.7 47 48 A I - 0 0 82 -2,-0.7 2,-0.7 2,-0.0 -2,-0.0 -0.835 7.3-150.2 -98.4 128.4 27.0 32.8 3.5 48 49 A E - 0 0 146 -2,-0.5 181,-0.1 2,-0.0 182,-0.1 -0.879 11.8-148.8-101.0 116.4 28.6 29.4 3.5 49 50 A Y > - 0 0 38 -2,-0.7 3,-0.5 179,-0.4 4,-0.3 -0.673 5.7-147.0 -86.8 133.4 32.4 29.6 4.0 50 51 A P T 3> S+ 0 0 77 0, 0.0 4,-0.8 0, 0.0 3,-0.4 0.579 92.9 73.2 -78.4 -9.9 34.5 26.9 2.3 51 52 A S H >> S+ 0 0 1 135,-0.4 4,-2.8 1,-0.2 3,-1.2 0.881 84.1 70.9 -69.1 -34.0 37.1 26.8 5.1 52 53 A N H <> S+ 0 0 22 -3,-0.5 4,-2.3 1,-0.3 -1,-0.2 0.869 94.1 54.4 -45.6 -42.7 34.3 25.1 7.0 53 54 A V H 3> S+ 0 0 95 -3,-0.4 4,-0.7 -4,-0.3 -1,-0.3 0.863 107.8 49.1 -60.1 -39.0 34.9 22.1 4.7 54 55 A Q H XX S+ 0 0 8 -3,-1.2 4,-1.9 -4,-0.8 3,-1.8 0.959 107.5 54.3 -67.6 -49.6 38.6 22.2 5.6 55 56 A A H 3X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.3 5,-0.3 0.886 102.9 56.5 -52.2 -40.8 37.8 22.4 9.3 56 57 A K H 3X S+ 0 0 104 -4,-2.3 4,-1.6 -5,-0.3 -1,-0.3 0.794 105.4 54.2 -63.6 -22.6 35.7 19.2 9.0 57 58 A K H X S+ 0 0 27 -4,-3.3 4,-1.5 1,-0.2 3,-0.7 0.875 116.1 52.9 -67.6 -34.9 42.1 13.8 11.0 62 63 A L H 3X S+ 0 0 2 -4,-4.6 4,-1.5 -5,-0.2 -1,-0.2 0.880 107.1 52.5 -69.8 -32.1 42.7 15.0 14.6 63 64 A E H 3X S+ 0 0 30 -4,-2.6 4,-0.8 -5,-0.5 -1,-0.2 0.589 106.2 52.2 -79.5 -9.2 40.2 12.6 16.0 64 65 A R H S+ 0 0 17 -4,-1.5 4,-2.2 2,-0.2 5,-1.6 0.942 107.4 48.8 -54.6 -55.5 45.1 10.3 15.8 66 67 A F H <5S+ 0 0 33 -4,-1.5 -1,-0.2 2,-0.3 -2,-0.2 0.930 115.3 43.5 -51.7 -55.8 43.9 10.6 19.4 67 68 A K H <5S+ 0 0 168 -4,-0.8 -1,-0.2 1,-0.2 -2,-0.2 0.891 123.3 38.3 -58.2 -42.9 42.1 7.3 19.2 68 69 A N H <5S- 0 0 98 -4,-3.0 -2,-0.3 2,-0.1 -1,-0.2 0.623 107.8-130.9 -85.1 -9.0 45.1 5.8 17.4 69 70 A K T <5 + 0 0 134 -4,-2.2 2,-0.3 -5,-0.2 -3,-0.2 0.992 64.2 123.5 56.8 59.3 47.4 7.7 19.6 70 71 A E < - 0 0 108 -5,-1.6 2,-0.3 372,-0.1 -1,-0.2 -0.835 48.4-136.3-137.7 174.7 49.4 9.0 16.7 71 72 A A - 0 0 24 -2,-0.3 2,-0.4 -3,-0.1 376,-0.2 -0.836 4.3-147.4-133.6 168.9 50.3 12.5 15.5 72 73 A S E -a 447 0A 6 374,-1.1 376,-2.1 -2,-0.3 2,-0.2 -0.964 24.3-167.6-133.4 139.8 50.6 14.5 12.3 73 74 A F E +a 448 0A 96 -2,-0.4 18,-0.5 374,-0.2 19,-0.4 -0.712 15.8 157.9-125.2 177.6 53.2 17.2 12.1 74 75 A T E -a 449 0A 3 374,-0.6 376,-1.9 -2,-0.2 2,-0.3 -0.845 24.0-132.8-169.2-156.5 54.1 20.1 9.8 75 76 A Y E -a 450 0A 50 374,-0.3 19,-1.2 -2,-0.3 2,-0.6 -0.947 44.2 -59.2-169.4 170.4 56.0 23.3 10.0 76 77 A G B -b 94 0A 0 374,-0.8 378,-0.7 375,-0.6 2,-0.4 -0.569 47.6-148.9 -70.2 114.0 55.6 26.9 9.1 77 78 A C - 0 0 2 17,-2.5 19,-0.2 -2,-0.6 52,-0.1 -0.677 12.6-173.0 -83.2 130.1 54.9 27.4 5.4 78 79 A L - 0 0 30 -2,-0.4 -1,-0.1 1,-0.2 3,-0.1 0.625 59.4 -1.6 -93.6 -24.8 56.3 30.6 4.0 79 80 A D S > S- 0 0 53 1,-0.1 4,-3.1 50,-0.0 5,-0.2 -0.980 71.7 -93.8-161.4 171.2 54.9 30.7 0.5 80 81 A P H > S+ 0 0 21 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.902 119.0 57.0 -64.9 -41.5 52.9 29.1 -2.2 81 82 A T H > S+ 0 0 69 1,-0.2 4,-1.0 2,-0.2 3,-0.4 0.965 114.9 44.7 -53.8 -43.1 55.9 27.4 -3.9 82 83 A M H >> S+ 0 0 25 1,-0.2 4,-1.8 2,-0.2 3,-0.8 0.971 103.1 56.7 -65.5 -57.7 56.3 25.9 -0.4 83 84 A V H 3X S+ 0 0 4 -4,-3.1 4,-0.8 1,-0.2 -1,-0.2 0.779 105.6 64.7 -45.7 -20.3 52.8 24.9 0.4 84 85 A T H 3< S+ 0 0 1 -4,-1.4 4,-0.4 -3,-0.4 -1,-0.2 0.921 104.1 33.7 -73.9 -50.2 53.2 23.0 -2.8 85 86 A Q H XX S+ 0 0 46 -4,-1.0 3,-1.6 -3,-0.8 4,-0.7 0.883 111.0 65.6 -75.2 -36.6 55.9 20.4 -2.1 86 87 A M H >X S+ 0 0 6 -4,-1.8 4,-3.2 1,-0.3 3,-0.8 0.813 93.1 62.3 -50.5 -39.7 54.7 20.0 1.5 87 88 A A H 3< S+ 0 0 3 -4,-0.8 72,-0.4 -5,-0.3 -1,-0.3 0.752 89.4 66.0 -61.2 -30.2 51.5 18.6 0.3 88 89 A K H <4 S+ 0 0 58 -3,-1.6 -1,-0.2 -4,-0.4 -2,-0.2 0.863 125.0 11.3 -58.9 -37.7 53.1 15.6 -1.3 89 90 A Y H << S+ 0 0 170 -3,-0.8 -2,-0.2 -4,-0.7 2,-0.2 0.827 115.8 61.2-111.1 -48.0 54.1 14.5 2.1 90 91 A L < - 0 0 38 -4,-3.2 -16,-0.1 -5,-0.1 -1,-0.1 -0.582 58.5-147.3 -90.5 154.1 52.5 16.3 5.1 91 92 A D S S+ 0 0 50 -18,-0.5 2,-0.3 -2,-0.2 -17,-0.1 0.345 76.1 35.2-102.8 7.8 48.8 16.5 6.0 92 93 A T - 0 0 2 -19,-0.4 2,-0.4 70,-0.2 72,-0.2 -0.910 66.5-140.9-145.8 170.3 48.4 20.0 7.5 93 94 A V E - c 0 164A 2 70,-1.8 72,-2.4 -2,-0.3 2,-0.4 -0.996 14.5-154.6-139.4 137.0 50.0 23.3 6.9 94 95 A Y E -bc 76 165A 2 -19,-1.2 -17,-2.5 -2,-0.4 2,-0.5 -0.926 3.4-155.7-117.0 143.9 50.9 25.8 9.7 95 96 A V E - c 0 166A 0 70,-3.0 72,-2.0 -2,-0.4 2,-0.3 -0.968 14.4-155.5-122.8 114.7 51.2 29.5 9.5 96 97 A S > - 0 0 3 -2,-0.5 4,-2.3 355,-0.2 5,-0.2 -0.712 18.3-149.8 -93.4 137.2 53.5 31.2 12.1 97 98 A G H > S+ 0 0 0 -2,-0.3 4,-0.7 2,-0.2 17,-0.2 0.715 100.7 59.0 -74.2 -21.0 53.3 34.8 13.3 98 99 A W H > S+ 0 0 86 2,-0.2 4,-1.6 3,-0.2 3,-0.3 0.954 110.0 42.0 -71.3 -49.7 57.0 34.8 13.9 99 100 A Q H >> S+ 0 0 3 1,-0.2 3,-1.7 2,-0.2 4,-1.0 0.995 115.9 48.0 -60.1 -59.0 57.7 34.0 10.3 100 101 A S H 3X S+ 0 0 4 -4,-2.3 4,-1.4 1,-0.3 -1,-0.2 0.708 105.5 60.2 -54.2 -19.3 55.0 36.4 9.0 101 102 A S H 3< S+ 0 0 1 -4,-0.7 10,-1.2 -3,-0.3 -1,-0.3 0.904 113.6 37.7 -74.9 -33.9 56.5 39.0 11.3 102 103 A S H << S+ 0 0 55 -3,-1.7 -2,-0.2 -4,-1.6 -1,-0.2 0.465 136.2 13.0 -93.7 -1.3 59.7 38.5 9.4 103 104 A T H < S+ 0 0 72 -4,-1.0 -3,-0.2 -5,-0.1 -2,-0.1 0.435 120.8 47.3-151.3 -0.6 58.4 38.1 5.8 104 105 A A < + 0 0 20 -4,-1.4 2,-0.5 -5,-0.3 -3,-0.1 0.184 53.7 151.3-143.1 32.4 54.7 39.0 5.5 105 106 A S > - 0 0 7 -4,-0.2 3,-5.5 1,-0.2 4,-0.1 -0.503 43.9-137.2 -71.6 116.6 53.5 42.4 7.1 106 107 A S T 3 S+ 0 0 51 -2,-0.5 -1,-0.2 1,-0.3 13,-0.0 0.678 111.8 45.9 -45.2 -17.0 50.6 43.9 5.3 107 108 A T T 3 S- 0 0 88 2,-0.2 -1,-0.3 11,-0.1 -2,-0.1 0.500 109.9-129.5-104.5 -3.5 52.4 47.2 5.7 108 109 A D < + 0 0 140 -3,-5.5 -2,-0.1 1,-0.2 0, 0.0 0.621 68.2 125.0 70.7 13.3 55.6 45.6 4.6 109 110 A E - 0 0 137 -4,-0.1 -1,-0.2 -5,-0.0 -2,-0.2 -0.928 53.1-142.3-108.5 113.0 57.6 46.9 7.5 110 111 A P + 0 0 74 0, 0.0 -8,-0.2 0, 0.0 -9,-0.1 -0.187 24.4 167.5 -75.1 165.6 59.3 44.0 9.3 111 112 A S - 0 0 28 -10,-1.2 3,-0.1 3,-0.0 -8,-0.0 -0.992 38.7 -85.5-168.2 163.9 60.0 43.3 13.0 112 113 A P S S- 0 0 86 0, 0.0 2,-1.1 0, 0.0 0, 0.0 -0.296 80.2 -58.2 -72.0 165.3 61.0 40.9 15.6 113 114 A D S S+ 0 0 50 2,-0.1 2,-0.3 3,-0.0 -15,-0.1 -0.245 93.2 119.2 -52.6 90.1 58.3 38.6 17.0 114 115 A L - 0 0 50 -2,-1.1 2,-1.2 -17,-0.2 3,-0.4 -0.968 68.9-123.7-146.5 146.5 55.7 41.1 18.3 115 116 A A S S+ 0 0 42 -2,-0.3 -2,-0.1 1,-0.2 4,-0.1 -0.361 73.6 121.5 -92.6 57.2 52.1 41.4 17.1 116 117 A D + 0 0 107 -2,-1.2 -1,-0.2 2,-0.1 3,-0.1 0.295 51.9 93.8 -96.0 7.3 52.7 45.1 16.3 117 118 A Y S S- 0 0 14 -3,-0.4 -16,-0.0 1,-0.1 -12,-0.0 -0.565 94.1 -77.7 -93.4 162.2 51.8 44.3 12.7 118 119 A P > - 0 0 49 0, 0.0 3,-2.4 0, 0.0 4,-0.3 -0.320 40.5-111.9 -67.5 145.0 48.2 44.8 11.5 119 120 A M T > S+ 0 0 46 1,-0.3 3,-0.6 2,-0.1 -2,-0.1 0.716 112.3 54.5 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115,-0.1 -1,-0.2 -0.971 49.3-143.6-152.5 136.5 45.7 41.6 37.8 249 255 A T T 3 S+ 0 0 28 -2,-0.3 5,-0.3 1,-0.3 -1,-0.1 0.852 81.5 105.5 -57.8 -31.1 45.3 39.9 41.1 250 256 A I T 3 + 0 0 119 -3,-0.1 2,-0.6 3,-0.1 -1,-0.3 0.572 50.8 84.1 -23.2 -45.2 41.8 39.7 40.0 251 257 A D X - 0 0 15 -3,-1.1 3,-2.4 1,-0.2 4,-0.5 -0.583 66.5-149.7 -80.4 122.5 41.5 36.0 39.1 252 258 A H G > S+ 0 0 117 -2,-0.6 3,-1.3 1,-0.3 -1,-0.2 0.877 97.4 53.3 -46.9 -44.7 40.8 33.8 42.1 253 259 A R G 3 S+ 0 0 112 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.573 98.3 62.8 -74.8 -5.0 42.7 31.0 40.5 254 260 A D G X> S+ 0 0 0 -3,-2.4 3,-1.0 -5,-0.3 4,-0.6 0.470 79.8 88.2 -96.4 -1.1 45.8 32.9 39.9 255 261 A H G X4 S+ 0 0 26 -3,-1.3 3,-1.6 -4,-0.5 -1,-0.1 0.957 76.6 59.8 -62.1 -52.2 46.4 33.5 43.6 256 262 A P G 34 S+ 0 0 65 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.645 111.2 48.1 -52.3 -10.5 48.4 30.4 44.3 257 263 A F G <4 S+ 0 0 27 -3,-1.0 109,-2.3 2,-0.0 2,-0.4 0.595 85.2 98.7-111.3 -10.3 50.8 31.7 41.7 258 264 A I E << -L 365 0B 1 -3,-1.6 2,-0.5 -4,-0.6 107,-0.2 -0.697 64.0-133.9 -90.3 132.2 51.5 35.4 42.6 259 265 A I E -L 364 0B 21 105,-1.1 105,-0.5 -2,-0.4 2,-0.2 -0.657 26.0-179.4 -84.4 120.6 54.5 36.5 44.4 260 266 A G E -M 300 0C 0 40,-1.6 40,-1.4 -2,-0.5 93,-0.3 -0.579 27.3-102.1-111.5 174.7 54.1 38.9 47.3 261 267 A S E -MN 299 352C 1 91,-1.8 91,-2.6 38,-0.2 38,-0.2 -0.694 19.4-170.6-101.1 151.9 56.6 40.6 49.7 262 268 A T + 0 0 43 35,-2.3 88,-0.1 36,-0.9 36,-0.1 0.056 60.2 94.5-132.5 25.4 57.4 39.6 53.3 263 269 A N > - 0 0 35 34,-0.4 3,-1.8 89,-0.1 -1,-0.1 -0.882 45.2-178.8-119.8 90.7 59.6 42.5 54.5 264 270 A P T 3 S+ 0 0 74 0, 0.0 -1,-0.1 0, 0.0 33,-0.0 0.558 78.2 69.0 -70.0 -2.8 57.2 44.9 56.2 265 271 A D T 3 S+ 0 0 151 2,-0.1 2,-0.3 -3,-0.0 32,-0.0 0.531 87.1 77.6 -94.9 -3.4 60.2 47.0 56.8 266 272 A I S < S- 0 0 39 -3,-1.8 -3,-0.1 31,-0.1 3,-0.1 -0.852 79.2-110.8-112.6 147.4 60.9 48.0 53.2 267 273 A Q - 0 0 96 -2,-0.3 2,-0.1 1,-0.1 -1,-0.1 -0.168 39.0-101.3 -61.9 155.5 59.4 50.6 50.8 268 274 A P > - 0 0 48 0, 0.0 4,-1.0 0, 0.0 3,-0.2 -0.495 39.6-114.3 -73.4 152.0 57.3 49.5 47.9 269 275 A L H > S+ 0 0 6 86,-2.2 4,-3.6 1,-0.2 5,-0.3 0.897 100.0 67.5 -55.9 -54.1 59.5 49.8 44.7 270 276 A N H > S+ 0 0 84 87,-0.2 4,-5.6 1,-0.2 -1,-0.2 0.835 102.2 43.2 -36.1 -63.5 57.7 52.5 42.7 271 277 A D H > S+ 0 0 44 2,-0.2 4,-4.8 3,-0.2 5,-0.3 0.939 117.2 48.9 -54.2 -49.5 58.4 55.4 44.9 272 278 A L H X S+ 0 0 31 -4,-1.0 4,-2.7 2,-0.2 5,-0.2 0.979 119.8 36.4 -54.2 -61.4 61.9 54.3 45.4 273 279 A M H X S+ 0 0 11 -4,-3.6 4,-2.1 1,-0.2 -2,-0.2 0.974 118.8 53.2 -52.4 -57.8 62.4 53.8 41.6 274 280 A V H >X S+ 0 0 44 -4,-5.6 4,-2.1 -5,-0.3 3,-0.6 0.900 110.6 45.4 -37.8 -63.3 60.2 56.9 41.1 275 281 A M H >X S+ 0 0 80 -4,-4.8 4,-2.2 1,-0.3 3,-1.0 0.973 108.3 55.2 -49.0 -65.7 62.4 59.0 43.4 276 282 A A H 3< S+ 0 0 10 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.792 107.8 53.1 -37.1 -36.1 65.6 57.8 41.8 277 283 A E H << S+ 0 0 110 -4,-2.1 3,-0.4 -3,-0.6 -1,-0.3 0.935 114.6 39.2 -67.3 -46.3 64.0 59.0 38.6 278 284 A Q H << S+ 0 0 142 -4,-2.1 2,-1.5 -3,-1.0 -2,-0.2 1.000 122.3 44.1 -61.9 -68.3 63.4 62.4 40.1 279 285 A A S < S- 0 0 69 -4,-2.2 -1,-0.3 -5,-0.1 2,-0.2 -0.553 117.1 -93.9 -84.2 80.6 66.7 62.5 41.9 280 286 A G + 0 0 55 -2,-1.5 -1,-0.0 -3,-0.4 0, 0.0 -0.298 59.0 150.2 58.0-124.4 69.3 61.2 39.4 281 287 A K - 0 0 82 -2,-0.2 5,-0.5 4,-0.1 -1,-0.1 0.959 46.3-134.6 51.8 73.9 70.2 57.4 39.3 282 288 A N - 0 0 159 3,-0.1 -2,-0.0 1,-0.1 0, 0.0 0.676 47.8 -69.0 -12.6-108.4 71.1 57.0 35.5 283 289 A G S > S+ 0 0 37 3,-0.0 4,-1.7 0, 0.0 3,-0.1 0.468 132.6 47.6-124.0 -59.5 69.5 53.9 34.1 284 290 A A H > S+ 0 0 70 2,-0.2 4,-2.1 1,-0.2 3,-0.4 0.956 100.7 59.7 -48.4 -80.0 71.5 51.3 35.9 285 291 A E H > S+ 0 0 88 1,-0.3 4,-4.5 2,-0.2 5,-0.4 0.771 108.4 52.7 -15.5 -59.6 71.4 52.6 39.5 286 292 A L H > S+ 0 0 20 -5,-0.5 4,-2.2 1,-0.3 -1,-0.3 0.947 112.1 41.1 -44.6 -64.1 67.7 52.1 38.8 287 293 A Q H X S+ 0 0 90 -4,-1.7 4,-3.3 -3,-0.4 3,-0.4 0.926 116.8 51.8 -52.7 -44.7 68.2 48.6 37.8 288 294 A A H X S+ 0 0 48 -4,-2.1 4,-2.4 1,-0.3 -2,-0.2 0.969 110.3 46.3 -50.7 -65.2 70.7 48.3 40.7 289 295 A I H X S+ 0 0 41 -4,-4.5 4,-1.6 -5,-0.3 -1,-0.3 0.728 113.2 51.5 -51.6 -26.0 68.3 49.6 43.2 290 296 A E H X S+ 0 0 38 -4,-2.2 4,-1.1 -3,-0.4 -1,-0.2 0.925 108.0 50.9 -79.3 -45.2 65.7 47.2 41.7 291 297 A D H X S+ 0 0 79 -4,-3.3 4,-1.1 -5,-0.2 -2,-0.2 0.834 115.8 41.1 -59.4 -37.4 67.9 44.2 42.0 292 298 A E H >X S+ 0 0 102 -4,-2.4 4,-1.9 -5,-0.2 3,-1.8 0.977 109.2 58.2 -74.2 -56.8 68.7 44.9 45.6 293 299 A W H 3X S+ 0 0 15 -4,-1.6 4,-1.2 1,-0.3 -2,-0.2 0.621 111.7 44.0 -43.0 -23.4 65.2 45.9 46.5 294 300 A L H 3< S+ 0 0 44 -4,-1.1 4,-0.3 2,-0.2 5,-0.3 0.690 108.4 54.7 -95.8 -30.6 64.1 42.5 45.3 295 301 A A H << S+ 0 0 89 -3,-1.8 -2,-0.2 -4,-1.1 -3,-0.1 0.663 116.0 41.4 -79.6 -12.5 66.8 40.5 46.9 296 302 A K H < S+ 0 0 127 -4,-1.9 -2,-0.2 1,-0.1 -3,-0.2 0.889 98.6 70.2 -95.7 -50.8 65.9 42.1 50.2 297 303 A A S < S- 0 0 0 -4,-1.2 -35,-2.3 -5,-0.3 -34,-0.4 0.532 90.8-138.9 -47.5 -6.4 62.0 42.0 50.0 298 304 A G - 0 0 32 -4,-0.3 -36,-0.9 -37,-0.2 2,-0.3 0.924 23.0-159.2 42.3 89.9 62.0 38.2 50.4 299 305 A L E +M 261 0C 48 -5,-0.3 2,-0.3 -38,-0.2 -38,-0.2 -0.735 24.8 142.1-101.1 145.3 59.2 37.1 48.0 300 306 A K E -M 260 0C 39 -40,-1.4 -40,-1.6 -2,-0.3 2,-0.3 -0.885 57.0 -84.0-160.8-169.0 57.3 33.8 48.1 301 307 A L - 0 0 24 -2,-0.3 2,-1.2 1,-0.2 3,-0.4 -0.312 46.0-120.1-110.2 54.7 53.8 32.5 47.4 302 308 A F S >>S+ 0 0 9 -2,-0.3 4,-1.5 1,-0.3 5,-0.6 -0.231 114.1 62.7 47.6 -91.0 51.9 33.0 50.6 303 309 A N H >5S+ 0 0 49 -2,-1.2 4,-1.0 1,-0.3 -1,-0.3 0.786 110.6 42.3 -28.8 -35.0 51.2 29.3 50.9 304 310 A D H >5S+ 0 0 83 -3,-0.4 4,-4.1 2,-0.2 3,-0.3 0.954 114.7 49.1 -78.5 -53.2 55.0 29.1 51.2 305 311 A A H >5S+ 0 0 6 1,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.967 111.6 48.6 -44.5 -69.5 55.1 32.1 53.5 306 312 A V H X5S+ 0 0 6 -4,-1.5 4,-1.8 1,-0.3 -1,-0.3 0.806 114.9 47.3 -42.6 -35.2 52.4 30.7 55.7 307 313 A V H XX S+ 0 0 78 -4,-4.1 4,-0.8 1,-0.2 3,-0.7 0.963 106.2 57.8 -43.7 -67.5 57.7 29.0 56.5 309 315 A A H >< S+ 0 0 35 -4,-2.3 3,-2.0 1,-0.3 -2,-0.2 0.788 104.4 49.1 -28.1 -65.4 55.8 30.6 59.4 310 316 A I H >< S+ 0 0 4 -4,-1.8 3,-2.8 1,-0.3 5,-0.4 0.915 106.1 56.8 -42.3 -61.1 54.8 27.3 60.9 311 317 A N H << S+ 0 0 90 -4,-2.1 -1,-0.3 -3,-0.7 -2,-0.2 0.544 107.5 48.3 -50.6 -15.3 58.4 25.9 60.6 312 318 A N T << S+ 0 0 155 -3,-2.0 -1,-0.3 -4,-0.8 -2,-0.2 0.111 93.0 99.5-113.1 17.9 59.8 28.7 62.7 313 319 A S S < S- 0 0 36 -3,-2.8 5,-0.1 2,-0.1 32,-0.0 -0.864 76.7-133.4-108.8 142.9 57.2 28.4 65.4 314 320 A P S S+ 0 0 130 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.222 72.9 131.6 -74.7 12.8 57.8 26.6 68.7 315 321 A L - 0 0 59 -5,-0.4 3,-0.3 1,-0.0 2,-0.3 -0.507 54.7-139.3 -65.4 135.5 54.4 25.4 67.6 316 322 A P S S+ 0 0 91 0, 0.0 5,-0.1 0, 0.0 -1,-0.0 -0.731 73.6 37.1-101.3 155.8 54.4 21.6 67.9 317 323 A N > + 0 0 125 -2,-0.3 4,-1.9 3,-0.1 3,-0.1 0.860 64.2 173.5 77.0 39.4 52.9 19.2 65.4 318 324 A K H >> + 0 0 66 -3,-0.3 3,-1.1 1,-0.2 4,-1.1 0.915 69.6 52.7 -41.7 -74.1 53.8 21.0 62.2 319 325 A K H 3> S+ 0 0 152 1,-0.3 4,-2.6 2,-0.2 5,-0.3 0.848 107.2 53.2 -32.6 -58.7 52.8 18.5 59.6 320 326 A A H 3> S+ 0 0 60 2,-0.2 4,-2.3 3,-0.2 -1,-0.3 0.954 116.1 43.9 -44.5 -52.1 49.3 18.2 61.1 321 327 A A H < S+ 0 0 80 -4,-4.4 3,-1.7 -5,-0.2 -2,-0.2 0.983 115.1 46.8 -60.4 -63.7 44.2 20.7 52.7 328 334 A Q H 3< S+ 0 0 74 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.891 111.6 53.1 -44.5 -51.4 41.5 23.0 53.8 329 335 A S H >< + 0 0 9 -4,-2.4 3,-2.7 -5,-0.4 -1,-0.2 0.429 68.3 137.1 -68.7 -8.3 42.5 25.9 51.5 330 336 A K T << S+ 0 0 153 -3,-1.7 -3,-0.0 -4,-0.5 -4,-0.0 -0.244 84.9 0.6 -46.0 119.1 42.6 24.0 48.1 331 337 A G T 3 S+ 0 0 79 1,-0.2 -1,-0.3 -78,-0.1 -2,-0.1 0.274 99.9 132.5 85.4 -8.9 40.9 26.4 45.7 332 338 A K < - 0 0 93 -3,-2.7 -1,-0.2 1,-0.1 -77,-0.1 -0.239 58.9 -99.1 -76.4 165.1 40.2 29.3 48.0 333 339 A S > - 0 0 18 1,-0.1 4,-2.8 -78,-0.1 5,-0.2 -0.176 30.0-114.6 -70.9 172.5 40.9 33.0 47.5 334 340 A N H > S+ 0 0 14 2,-0.2 4,-3.4 1,-0.2 5,-0.4 0.989 119.4 54.4 -71.6 -61.6 43.9 34.8 49.0 335 341 A L H > S+ 0 0 142 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.884 115.3 47.0 -37.4 -42.0 41.8 36.9 51.3 336 342 A E H >> S+ 0 0 88 2,-0.2 3,-6.0 1,-0.2 4,-0.9 0.994 108.3 46.7 -63.1 -79.4 40.5 33.5 52.3 337 343 A A H 3X S+ 0 0 9 -4,-2.8 4,-3.2 1,-0.3 -2,-0.2 0.845 106.4 64.9 -28.8 -50.9 43.7 31.4 52.8 338 344 A R H 3X S+ 0 0 82 -4,-3.4 4,-1.3 1,-0.2 -1,-0.3 0.812 103.6 47.0 -43.5 -37.2 44.8 34.5 54.7 339 345 A A H +N 261 0C 54 -91,-2.6 -91,-1.8 -2,-0.3 3,-0.7 -0.806 7.0 177.3-128.4 100.1 52.3 42.1 50.2 353 359 A W T 3 S+ 0 0 29 -2,-0.5 -104,-0.1 -93,-0.3 -93,-0.1 -0.206 76.7 55.8 -91.9 46.2 51.8 41.4 46.5 354 360 A E T 3 S+ 0 0 65 -2,-0.6 -1,-0.2 3,-0.1 3,-0.1 0.449 86.9 70.9-144.8 -18.5 51.9 45.1 45.3 355 361 A A S < S+ 0 0 7 -3,-0.7 -86,-2.2 1,-0.2 -2,-0.1 0.592 102.4 50.5 -77.6 -14.4 55.2 46.4 46.6 356 362 A P S S+ 0 0 1 0, 0.0 -1,-0.2 0, 0.0 6,-0.1 0.661 82.8 122.2 -96.7 -19.6 56.8 44.2 44.0 357 363 A R - 0 0 89 4,-0.1 -87,-0.2 1,-0.1 6,-0.2 0.018 63.4-109.4 -39.8 149.2 54.6 45.4 41.0 358 364 A T > - 0 0 24 4,-1.6 3,-3.3 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-3,-0.3 -2,-0.2 0.770 102.9 63.3 -57.5 -32.2 53.5 23.4 -13.1 499 505 A S H <<5S- 0 0 52 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.850 125.3 -98.5 -63.4 -35.4 52.7 27.1 -13.5 500 506 A G T S+ 0 0 71 -5,-0.2 4,-2.6 1,-0.2 5,-0.4 0.968 111.6 58.4 -60.2 -42.2 48.1 23.6 -20.2 503 509 A Y H > S+ 0 0 49 -6,-0.3 4,-1.2 1,-0.2 -1,-0.2 0.904 111.9 37.3 -49.2 -51.8 45.2 24.6 -18.0 504 510 A V H X S+ 0 0 81 -4,-2.0 4,-1.9 2,-0.2 5,-0.3 0.944 115.4 59.0 -65.5 -46.2 45.1 28.1 -19.3 505 511 A D H >X S+ 0 0 71 -4,-3.3 4,-2.3 1,-0.3 3,-0.9 0.952 107.6 40.8 -44.8 -72.0 45.8 26.7 -22.7 506 512 A N H 3X S+ 0 0 60 -4,-2.6 4,-1.6 1,-0.2 -1,-0.3 0.781 109.2 66.7 -49.3 -28.3 42.9 24.5 -23.0 507 513 A M H 3X S+ 0 0 86 -4,-1.2 4,-1.5 -5,-0.4 -1,-0.2 0.937 105.2 38.4 -60.2 -52.6 40.8 27.3 -21.4 508 514 A L H S+ 0 0 91 -4,-1.9 5,-1.2 -3,-0.9 4,-0.9 0.912 112.2 57.1 -66.9 -42.5 41.2 29.6 -24.4 509 515 A K H X5S+ 0 0 132 -4,-2.3 4,-0.5 -5,-0.3 -1,-0.2 0.869 105.4 55.5 -54.9 -32.4 40.9 26.8 -26.8 510 516 A M H <5S+ 0 0 146 -4,-1.6 4,-0.3 -5,-0.3 -1,-0.3 0.907 123.2 22.2 -65.1 -46.6 37.6 26.3 -24.9 511 517 A I H <5S+ 0 0 114 -4,-1.5 -2,-0.2 -3,-0.2 -3,-0.2 0.923 127.7 45.9 -82.4 -77.2 36.4 29.9 -25.6 512 518 A T H <5S+ 0 0 106 -4,-0.9 -3,-0.2 -5,-0.1 -2,-0.2 0.817 100.0 91.5 -30.5 -42.6 38.5 30.8 -28.6 513 519 A G << 0 0 32 -5,-1.2 -3,-0.1 -4,-0.5 -2,-0.1 0.580 360.0 360.0 -26.7-135.0 37.3 27.3 -29.6 514 520 A G 0 0 131 -4,-0.3 -1,-0.2 -5,-0.1 -2,-0.1 0.789 360.0 360.0 55.2 360.0 34.0 27.8 -31.6