==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 19-JAN-10 3LG3 . COMPND 2 MOLECULE: ISOCITRATE LYASE; . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PESTIS; . AUTHOR S.S.SHARMA,J.S.BRUNZELLE,T.SKARINA,A.SAVCHENKO,W.F.ANDERSON, . 833 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40316.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 593 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 78 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 2.6 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 . 3 0.4 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 . 2 0.2 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 . 44 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 321 38.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 2.6 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 4 1 3 2 2 0 2 4 2 2 6 0 0 0 2 2 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 6 6 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 . 4 4 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 0 0 2 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 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 1 A X 0 0 233 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 129.6 -8.5 45.8 43.7 2 2 A T - 0 0 137 1,-0.1 2,-0.6 0, 0.0 0, 0.0 -0.397 360.0-136.7 -65.4 142.3 -10.9 43.1 42.4 3 3 A I - 0 0 89 -2,-0.1 -1,-0.1 4,-0.0 5,-0.0 -0.906 17.1-147.7-108.1 114.0 -10.4 42.1 38.8 4 4 A S > - 0 0 56 -2,-0.6 4,-2.2 1,-0.1 5,-0.2 -0.230 27.2-107.5 -74.6 165.5 -13.5 41.7 36.8 5 5 A R H > S+ 0 0 147 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.907 122.9 51.6 -57.6 -43.8 -14.1 39.3 33.9 6 6 A T H > S+ 0 0 85 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.902 109.3 50.7 -61.1 -41.1 -13.9 42.1 31.4 7 7 A Q H > S+ 0 0 80 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.861 106.4 54.7 -64.6 -36.3 -10.6 43.3 33.0 8 8 A Q H X S+ 0 0 41 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.917 109.8 47.2 -63.0 -42.0 -9.2 39.7 32.7 9 9 A I H X S+ 0 0 29 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.938 113.3 48.1 -63.7 -46.7 -10.0 39.7 29.0 10 10 A Q H X S+ 0 0 108 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.895 110.8 50.8 -60.7 -42.2 -8.4 43.2 28.5 11 11 A Q H X S+ 0 0 107 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.872 110.8 49.0 -66.9 -35.4 -5.3 42.2 30.5 12 12 A L H X S+ 0 0 6 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.933 110.3 50.3 -68.6 -45.8 -4.9 39.1 28.3 13 13 A E H < S+ 0 0 100 -4,-2.6 4,-0.3 1,-0.2 -2,-0.2 0.926 112.5 48.6 -56.6 -44.3 -5.3 41.1 25.1 14 14 A Q H >< S+ 0 0 128 -4,-2.5 3,-1.7 1,-0.2 -2,-0.2 0.917 107.8 53.8 -62.3 -44.1 -2.7 43.5 26.4 15 15 A E H >< S+ 0 0 74 -4,-2.3 3,-1.8 1,-0.3 6,-0.3 0.858 100.0 61.9 -60.9 -33.9 -0.3 40.7 27.4 16 16 A W T 3< S+ 0 0 51 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.572 96.2 60.6 -72.2 -7.2 -0.5 39.3 23.8 17 17 A T T < S+ 0 0 100 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.434 85.9 104.6 -93.5 -1.3 1.0 42.6 22.5 18 18 A S S X S- 0 0 40 -3,-1.8 3,-1.8 -4,-0.2 4,-0.2 -0.326 88.9-103.9 -80.5 162.4 4.2 42.2 24.5 19 19 A P G > S+ 0 0 112 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.797 116.1 69.6 -54.2 -32.2 7.6 41.1 23.1 20 20 A R G 3 S+ 0 0 22 1,-0.3 -4,-0.1 -5,-0.1 -5,-0.0 0.826 104.6 41.4 -54.3 -31.9 7.1 37.6 24.6 21 21 A W G X S+ 0 0 9 -3,-1.8 3,-1.9 -6,-0.3 -1,-0.3 0.276 78.7 139.7-107.4 11.0 4.3 37.0 22.0 22 22 A K T < S+ 0 0 154 -3,-1.5 3,-0.1 1,-0.3 -5,-0.1 -0.293 78.9 5.1 -54.6 133.5 5.9 38.5 18.9 23 23 A N T 3 S+ 0 0 113 1,-0.2 2,-0.5 260,-0.0 -1,-0.3 0.587 96.6 133.7 69.5 12.0 5.2 36.3 15.8 24 24 A I < - 0 0 26 -3,-1.9 2,-0.4 -8,-0.2 -1,-0.2 -0.849 45.0-146.2-102.4 127.6 2.9 33.9 17.7 25 25 A T - 0 0 63 257,-3.0 -3,-0.0 -2,-0.5 0, 0.0 -0.755 15.2-178.1 -93.9 133.1 -0.4 32.8 16.2 26 26 A R - 0 0 37 -2,-0.4 257,-0.0 2,-0.1 -2,-0.0 -0.981 14.0-161.4-128.3 117.6 -3.5 32.1 18.3 27 27 A P S S+ 0 0 78 0, 0.0 2,-0.3 0, 0.0 -2,-0.0 -0.058 73.0 62.7 -89.8 31.3 -6.6 31.0 16.4 28 28 A Y S S- 0 0 37 187,-0.0 2,-0.2 191,-0.0 -2,-0.1 -0.937 82.9-106.4-146.1 168.3 -8.9 31.8 19.4 29 29 A S > - 0 0 48 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.533 21.9-118.3 -98.5 162.1 -9.8 35.0 21.3 30 30 A A H > S+ 0 0 3 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.886 117.8 58.1 -59.9 -38.7 -8.9 36.3 24.7 31 31 A E H > S+ 0 0 130 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.901 104.4 50.6 -58.1 -41.7 -12.6 36.1 25.5 32 32 A D H > S+ 0 0 72 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.874 109.0 51.4 -63.3 -42.0 -12.5 32.3 24.8 33 33 A V H >< S+ 0 0 0 -4,-1.8 3,-1.1 1,-0.2 4,-0.4 0.948 110.7 46.8 -61.9 -47.2 -9.6 31.8 27.0 34 34 A I H >X S+ 0 0 7 -4,-2.4 3,-1.5 1,-0.3 4,-0.5 0.874 102.8 65.0 -65.8 -34.1 -11.2 33.6 30.0 35 35 A K H 3< S+ 0 0 147 -4,-2.1 -1,-0.3 1,-0.3 3,-0.2 0.779 107.1 42.8 -54.6 -29.1 -14.4 31.6 29.4 36 36 A L T << S+ 0 0 93 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.456 95.8 81.4 -96.6 -3.6 -12.5 28.5 30.3 37 37 A R T <4 S- 0 0 40 -3,-1.5 3,-0.2 -4,-0.4 -1,-0.2 0.723 81.8-141.1 -82.3 -22.7 -10.6 29.9 33.3 38 38 A G < - 0 0 51 -4,-0.5 -1,-0.1 -3,-0.2 3,-0.1 -0.148 36.2 -77.2 76.6 176.4 -13.2 29.6 36.1 39 39 A S S S+ 0 0 120 1,-0.2 2,-0.4 -2,-0.0 -1,-0.2 0.641 121.7 47.0 -87.2 -16.6 -13.6 32.3 38.7 40 40 A V - 0 0 111 -3,-0.2 -1,-0.2 2,-0.0 0, 0.0 -0.995 64.4-173.1-128.9 123.8 -10.6 31.1 40.7 41 41 A N - 0 0 51 -2,-0.4 -3,-0.1 -3,-0.1 -4,-0.0 -0.886 24.2-137.5-119.4 94.3 -7.3 30.4 38.8 42 42 A P - 0 0 95 0, 0.0 2,-0.1 0, 0.0 -2,-0.0 -0.236 25.2-108.6 -60.0 140.3 -4.9 28.9 41.3 43 43 A E - 0 0 181 1,-0.1 2,-0.5 2,-0.0 182,-0.1 -0.377 19.8-157.7 -72.4 144.2 -1.3 30.3 41.0 44 44 A C > + 0 0 19 180,-0.2 4,-2.4 1,-0.2 5,-0.2 -0.747 18.1 174.1-120.7 77.2 1.5 28.1 39.6 45 45 A T H > S+ 0 0 85 -2,-0.5 4,-2.7 1,-0.2 5,-0.3 0.897 74.5 48.0 -58.1 -49.7 4.5 29.8 41.1 46 46 A F H > S+ 0 0 56 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.907 114.1 48.4 -60.3 -41.6 7.2 27.4 39.9 47 47 A A H > S+ 0 0 0 130,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.888 111.7 49.1 -65.3 -41.0 5.8 27.4 36.4 48 48 A Q H X S+ 0 0 47 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.957 115.8 43.0 -62.2 -50.4 5.6 31.2 36.2 49 49 A N H X S+ 0 0 87 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.915 115.3 49.5 -63.1 -44.6 9.2 31.6 37.5 50 50 A G H X S+ 0 0 7 -4,-2.7 4,-2.8 -5,-0.3 5,-0.2 0.924 110.5 49.3 -61.3 -47.2 10.5 28.8 35.3 51 51 A A H X S+ 0 0 0 -4,-2.5 4,-2.0 130,-0.2 -1,-0.2 0.893 113.0 47.0 -61.7 -41.2 8.9 30.2 32.1 52 52 A K H X S+ 0 0 119 -4,-2.0 4,-1.9 -5,-0.2 -1,-0.2 0.915 114.4 46.6 -68.2 -41.6 10.2 33.7 32.7 53 53 A K H X S+ 0 0 89 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.911 110.9 52.2 -66.2 -42.3 13.8 32.4 33.5 54 54 A L H X S+ 0 0 3 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.917 108.3 51.2 -62.6 -41.5 13.8 30.1 30.4 55 55 A W H X S+ 0 0 53 -4,-2.0 4,-0.8 -5,-0.2 -1,-0.2 0.922 111.2 48.5 -60.5 -43.5 12.8 33.0 28.2 56 56 A E H ><>S+ 0 0 120 -4,-1.9 5,-2.0 1,-0.2 3,-0.9 0.929 111.2 49.3 -61.7 -45.7 15.6 35.1 29.6 57 57 A L H ><>S+ 0 0 3 -4,-2.7 5,-1.0 4,-0.3 3,-0.9 0.874 108.8 53.8 -60.9 -38.6 18.2 32.3 29.1 58 58 A L H 3<5S+ 0 0 10 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.666 109.6 49.3 -69.9 -19.1 17.0 31.8 25.5 59 59 A H T <<5S- 0 0 96 -3,-0.9 -1,-0.2 -4,-0.8 -2,-0.1 -0.219 138.2 -55.4-121.5 42.3 17.6 35.5 24.7 60 60 A G T < 5S+ 0 0 71 -3,-0.9 -3,-0.2 5,-0.1 -2,-0.1 0.312 108.5 102.0 112.9 -6.9 21.0 36.3 26.0 61 61 A G T < + 0 0 39 -5,-2.0 -4,-0.3 -6,-0.2 -3,-0.1 0.565 57.2 98.6 -87.1 -10.1 20.9 35.3 29.6 62 62 A S S S- 0 0 54 1,-0.1 4,-1.9 50,-0.0 5,-0.2 -0.977 78.1-122.5-135.9 157.1 15.3 12.0 39.7 75 75 A G H > S+ 0 0 5 -2,-0.3 4,-2.6 1,-0.2 5,-0.1 0.894 114.9 55.4 -58.8 -40.9 15.0 15.2 41.7 76 76 A G H > S+ 0 0 34 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.861 104.5 51.8 -62.0 -39.1 18.5 14.5 43.1 77 77 A Q H > S+ 0 0 35 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.935 111.3 47.8 -60.9 -45.3 20.0 14.2 39.6 78 78 A A H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.903 109.1 54.6 -61.2 -42.4 18.5 17.6 38.7 79 79 A L H X S+ 0 0 15 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.904 107.5 48.9 -57.2 -44.8 19.8 19.0 42.0 80 80 A Q H X S+ 0 0 53 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.877 107.9 55.0 -67.6 -34.6 23.4 17.8 41.2 81 81 A Q H X>S+ 0 0 20 -4,-2.0 5,-2.3 2,-0.2 4,-0.8 0.920 108.9 48.2 -59.9 -44.0 23.1 19.4 37.7 82 82 A A H ><5S+ 0 0 6 -4,-2.2 3,-1.0 1,-0.2 -2,-0.2 0.932 110.9 49.7 -61.7 -46.5 22.2 22.7 39.4 83 83 A K H 3<5S+ 0 0 26 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.854 109.8 54.1 -58.9 -33.1 25.1 22.4 41.8 84 84 A A H 3<5S- 0 0 81 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.581 123.2-100.5 -81.2 -13.6 27.3 21.7 38.7 85 85 A G T <<5 + 0 0 53 -3,-1.0 -3,-0.2 -4,-0.8 2,-0.1 0.503 68.3 148.1 107.3 4.6 26.3 24.8 36.8 86 86 A V < - 0 0 27 -5,-2.3 -1,-0.3 -6,-0.2 -17,-0.1 -0.484 36.7-151.1 -67.3 144.2 23.8 23.5 34.3 87 87 A E + 0 0 23 -19,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.607 67.8 17.9-101.2 -13.9 21.2 26.2 33.5 88 88 A A S S- 0 0 0 -20,-0.3 2,-0.5 65,-0.2 -18,-0.3 -0.985 70.3-122.3-153.5 154.7 18.0 24.1 32.7 89 89 A I E - c 0 155A 0 65,-2.8 67,-3.1 -2,-0.3 2,-0.5 -0.865 14.2-149.6-102.2 132.4 16.7 20.6 33.2 90 90 A Y E -bc 71 156A 2 -20,-0.7 -18,-2.4 -2,-0.5 2,-0.6 -0.891 9.9-156.5 -95.2 131.6 15.7 18.4 30.3 91 91 A X E - c 0 157A 0 65,-2.9 67,-1.8 -2,-0.5 2,-0.4 -0.914 11.8-154.9-115.3 104.1 12.9 15.9 31.3 92 92 A S > - 0 0 2 -2,-0.6 4,-1.7 -20,-0.3 5,-0.1 -0.664 18.4-158.6 -89.7 127.7 12.9 12.9 29.0 93 93 A G H > S+ 0 0 0 -2,-0.4 4,-2.8 2,-0.2 5,-0.2 0.837 97.0 58.4 -67.9 -33.6 9.8 10.7 28.3 94 94 A W H > S+ 0 0 98 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.930 107.6 45.8 -60.2 -47.1 12.1 7.9 27.3 95 95 A Q H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.889 112.4 50.8 -64.7 -39.5 13.9 7.9 30.7 96 96 A V H X S+ 0 0 0 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.921 109.6 50.9 -64.2 -43.8 10.5 8.1 32.5 97 97 A A H < S+ 0 0 1 -4,-2.8 10,-2.4 1,-0.2 -1,-0.2 0.909 115.9 43.2 -55.3 -42.7 9.3 5.1 30.4 98 98 A A H < S- 0 0 5 -4,-2.0 -2,-0.2 8,-0.2 -1,-0.2 0.856 138.5 -8.9 -74.7 -37.5 12.4 3.2 31.4 99 99 A D H < S+ 0 0 75 -4,-2.4 -3,-0.2 -5,-0.1 -2,-0.2 0.245 123.1 49.4-158.0 15.4 12.8 3.9 35.1 100 100 A A < + 0 0 24 -4,-2.0 2,-0.2 -5,-0.3 21,-0.1 -0.042 68.8 120.7-159.2 51.9 10.5 6.6 36.5 101 101 A N > - 0 0 13 4,-0.3 3,-1.5 -4,-0.2 -4,-0.0 -0.721 68.0-111.4-117.1 167.9 6.8 6.2 35.7 102 102 A T T 3 S+ 0 0 46 12,-0.3 13,-0.1 1,-0.3 -1,-0.0 0.522 112.5 65.3 -78.9 -3.5 3.7 5.8 37.8 103 103 A A T 3 S- 0 0 33 2,-0.2 -1,-0.3 11,-0.1 3,-0.1 0.430 100.7-134.6 -88.3 -3.0 3.1 2.2 36.6 104 104 A S < + 0 0 117 -3,-1.5 2,-0.3 1,-0.2 -2,-0.1 0.823 65.6 117.6 55.4 36.1 6.3 1.3 38.4 105 105 A S S S- 0 0 53 -8,-0.1 2,-0.6 2,-0.0 -4,-0.3 -0.833 70.9-109.8-132.5 162.8 7.4 -0.6 35.4 106 106 A X + 0 0 146 -2,-0.3 -8,-0.2 -3,-0.1 -7,-0.1 -0.871 44.7 171.3 -99.1 120.5 10.1 -0.7 32.8 107 107 A Y - 0 0 29 -10,-2.4 2,-0.1 -2,-0.6 4,-0.1 -0.943 32.0-122.2-129.1 149.8 8.9 0.3 29.3 108 108 A P - 0 0 82 0, 0.0 2,-1.7 0, 0.0 4,-0.4 -0.252 55.1 -79.8 -74.3 175.4 10.3 1.1 25.9 109 109 A D S S+ 0 0 48 1,-0.2 -15,-0.1 2,-0.1 -14,-0.0 -0.552 91.4 109.9 -89.0 79.1 9.5 4.5 24.3 110 110 A Q S S- 0 0 35 -2,-1.7 -1,-0.2 -16,-0.1 84,-0.1 -0.012 93.3 -94.8-141.7 34.9 6.0 4.0 23.0 111 111 A S S S+ 0 0 19 1,-0.1 -2,-0.1 -3,-0.1 4,-0.1 0.944 80.8 136.0 50.2 53.8 3.7 6.1 25.2 112 112 A L + 0 0 13 -4,-0.4 -1,-0.1 2,-0.1 3,-0.1 0.661 41.0 84.6-101.2 -23.1 2.9 3.1 27.4 113 113 A Y S S- 0 0 5 1,-0.1 421,-0.1 2,-0.1 2,-0.1 -0.346 94.1 -82.4 -80.4 162.9 3.1 4.6 30.9 114 114 A P > - 0 0 2 0, 0.0 3,-2.2 0, 0.0 -12,-0.3 -0.407 39.6-116.8 -69.5 146.3 0.2 6.5 32.5 115 115 A V T 3 S+ 0 0 32 1,-0.3 3,-0.3 2,-0.1 -2,-0.1 0.628 109.4 64.6 -62.0 -17.8 -0.2 10.2 31.5 116 116 A D T 3> S+ 0 0 41 1,-0.2 4,-1.9 2,-0.1 -1,-0.3 0.490 80.1 91.6 -80.4 -0.7 0.5 11.5 35.0 117 117 A S H <> S+ 0 0 1 -3,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.916 83.4 42.3 -67.2 -51.7 4.1 10.2 34.9 118 118 A V H > S+ 0 0 4 -3,-0.3 4,-2.3 -4,-0.2 3,-0.3 0.946 114.3 51.3 -66.8 -44.3 6.2 13.1 33.5 119 119 A P H > S+ 0 0 12 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.903 106.0 58.6 -55.3 -37.0 4.4 15.7 35.6 120 120 A A H X S+ 0 0 34 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.897 108.7 42.9 -59.6 -41.6 5.1 13.5 38.7 121 121 A V H X S+ 0 0 4 -4,-1.6 4,-2.5 -3,-0.3 -1,-0.2 0.859 109.1 57.2 -76.1 -32.5 8.8 13.7 38.1 122 122 A V H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.923 108.2 49.3 -57.9 -43.4 8.7 17.4 37.3 123 123 A K H X S+ 0 0 127 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.923 108.2 52.8 -60.4 -45.8 7.2 17.8 40.7 124 124 A R H X S+ 0 0 168 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.925 110.1 49.1 -55.1 -45.5 9.9 15.7 42.3 125 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-4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.537 102.6 56.1 -74.7 -6.2 38.5 15.3 44.7 390 390 A S T X >S+ 0 0 21 -3,-1.8 5,-1.8 -4,-0.4 3,-1.6 0.373 73.1 98.1-106.4 1.6 35.4 17.3 43.5 391 391 A V G X 5S+ 0 0 83 -3,-1.2 3,-1.5 -4,-0.3 -1,-0.1 0.890 82.6 55.0 -57.1 -39.0 34.9 19.5 46.5 392 392 A D G 3 5S+ 0 0 143 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.596 102.0 58.6 -70.9 -12.0 36.8 22.3 44.7 393 393 A R G < 5S- 0 0 198 -3,-1.6 -1,-0.3 2,-0.1 -2,-0.2 0.458 128.9 -95.7 -91.6 -5.5 34.4 22.0 41.8 394 394 A G T < 5S+ 0 0 38 -3,-1.5 2,-0.4 -4,-0.4 -3,-0.2 0.527 73.1 149.5 101.7 8.1 31.4 22.8 44.2 395 395 A Y < + 0 0 55 -5,-1.8 -1,-0.3 1,-0.1 -2,-0.1 -0.620 13.4 170.4 -74.8 128.5 30.3 19.2 45.0 396 396 A T > + 0 0 55 -2,-0.4 3,-2.0 1,-0.1 7,-0.2 0.504 46.6 97.8-118.3 -6.6 28.9 19.1 48.5 397 397 A F T 3 + 0 0 72 1,-0.3 3,-0.2 5,-0.1 -1,-0.1 0.604 64.7 78.6 -71.7 -10.9 27.3 15.7 48.8 398 398 A A T 3 S+ 0 0 35 1,-0.3 2,-1.6 -11,-0.2 -1,-0.3 0.881 90.9 61.1 -56.7 -33.1 30.3 14.2 50.7 399 399 A S S <> S+ 0 0 76 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-4,-1.8 4,-2.5 -5,-0.3 -1,-0.2 0.901 106.4 49.4 -61.7 -40.8 17.2 20.6 62.9 411 411 A K H X S+ 0 0 73 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.913 110.7 49.8 -62.8 -42.4 16.5 24.3 62.6 412 412 A V H X S+ 0 0 47 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.960 111.6 48.3 -59.3 -51.1 12.7 23.6 62.3 413 413 A T H X S+ 0 0 58 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.917 111.9 49.4 -55.4 -46.3 12.9 21.3 65.4 414 414 A N H X S+ 0 0 98 -4,-2.5 4,-1.2 1,-0.2 -1,-0.2 0.874 110.3 49.9 -63.8 -38.2 14.8 23.9 67.4 415 415 A I H < S+ 0 0 139 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.910 113.0 46.8 -67.5 -42.4 12.3 26.7 66.5 416 416 A I H < S+ 0 0 132 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.924 115.6 44.8 -62.1 -46.1 9.4 24.5 67.5 417 417 A Q H < S- 0 0 151 -4,-2.6 2,-0.4 1,-0.2 -1,-0.2 0.619 100.3-147.9 -80.9 -13.2 11.0 23.4 70.8 418 418 A G < 0 0 54 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.1 -0.707 360.0 360.0 91.0-129.4 12.1 26.9 71.7 419 419 A G 0 0 131 -2,-0.4 -4,-0.0 -4,-0.0 -5,-0.0 -0.933 360.0 360.0 140.6 360.0 15.4 27.4 73.7 420 !* 0 0 0 0, 0.0 0, 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46.4 -60.7 -42.1 -0.0 -27.6 28.9 431 12 B L H X S+ 0 0 17 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.925 110.5 52.0 -67.2 -45.1 -1.4 -24.4 27.3 432 13 B E H < S+ 0 0 100 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.879 110.8 49.6 -58.6 -37.4 -2.5 -26.1 24.2 433 14 B Q H >< S+ 0 0 141 -4,-2.3 3,-1.9 1,-0.2 4,-0.2 0.907 105.6 55.9 -68.0 -42.3 -4.3 -28.7 26.3 434 15 B E H >< S+ 0 0 96 -4,-2.1 3,-1.9 1,-0.3 6,-0.3 0.878 99.3 61.6 -58.0 -37.6 -6.0 -25.9 28.4 435 16 B W T 3< S+ 0 0 50 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.547 95.3 62.2 -68.9 -6.3 -7.4 -24.5 25.1 436 17 B T T < S+ 0 0 100 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.465 84.2 106.4 -94.3 -2.5 -9.3 -27.7 24.5 437 18 B S S X S- 0 0 26 -3,-1.9 3,-2.0 -4,-0.2 4,-0.2 -0.315 88.9-103.0 -77.8 159.9 -11.3 -27.3 27.7 438 19 B P G > S+ 0 0 100 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.786 116.1 69.9 -48.6 -33.3 -15.0 -26.3 27.9 439 20 B R G 3 S+ 0 0 22 1,-0.3 -4,-0.1 -5,-0.1 -5,-0.0 0.810 101.9 44.4 -57.1 -30.3 -14.0 -22.8 28.9 440 21 B W G X S+ 0 0 17 -3,-2.0 3,-1.8 -6,-0.3 -1,-0.3 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134.6 106.2 13.7 -12.1 -4.0 61.0 823 406 B T H > S+ 0 0 25 -6,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.893 112.4 52.7 -66.6 -39.4 -12.5 -6.0 66.0 825 408 B Y H > S+ 0 0 56 -6,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.950 112.4 43.0 -61.5 -49.5 -10.1 -7.6 63.6 826 409 B F H X S+ 0 0 92 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.817 108.8 58.8 -71.1 -28.5 -7.2 -5.3 64.5 827 410 B D H X S+ 0 0 101 -4,-1.9 4,-2.5 -5,-0.3 -1,-0.2 0.912 106.7 49.2 -60.0 -41.9 -8.0 -5.6 68.2 828 411 B K H X S+ 0 0 72 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.900 110.0 50.8 -64.5 -40.4 -7.4 -9.3 67.7 829 412 B V H X S+ 0 0 48 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.948 111.4 48.0 -60.7 -48.4 -4.1 -8.6 66.0 830 413 B T H X S+ 0 0 63 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.919 111.9 49.3 -57.9 -45.7 -3.0 -6.3 68.8 831 414 B N H X S+ 0 0 110 -4,-2.5 4,-1.1 2,-0.2 -1,-0.2 0.845 111.0 49.8 -64.9 -35.8 -4.0 -8.8 71.5 832 415 B I H < S+ 0 0 134 -4,-2.1 3,-0.2 2,-0.2 -1,-0.2 0.918 112.1 47.5 -69.6 -43.9 -2.1 -11.6 69.7 833 416 B I H < S+ 0 0 134 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.927 116.5 43.7 -59.7 -45.2 1.0 -9.5 69.3 834 417 B Q H < 0 0 151 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.638 360.0 360.0 -81.7 -13.9 0.9 -8.4 73.0 835 418 B G < 0 0 95 -4,-1.1 -3,-0.1 -3,-0.2 -4,-0.1 0.484 360.0 360.0 66.0 360.0 0.1 -11.9 74.4