==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 08-AUG-03 1Q5N . COMPND 2 MOLECULE: 3-CARBOXY-CIS,CIS-MUCONATE CYCLOISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ACINETOBACTER CALCOACETICUS; . AUTHOR M.W.VETTING,J.S.BLANCHARD . 431 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21363.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 327 75.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 2.3 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 . 1 0.2 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 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 246 57.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 3 1 1 1 0 1 1 2 2 1 0 0 0 0 1 0 0 1 1 0 0 0 1 1 0 1 1 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 Q > 0 0 219 0, 0.0 4,-0.8 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 -45.0 66.0 57.9 -0.0 2 4 A L T 4 + 0 0 162 1,-0.2 4,-0.3 2,-0.2 3,-0.3 0.868 360.0 44.9 -61.3 -33.8 68.8 55.9 -1.7 3 5 A Y T > S+ 0 0 165 1,-0.2 4,-2.3 2,-0.2 3,-0.5 0.638 93.5 77.9 -83.3 -17.6 71.3 58.5 -0.6 4 6 A A H > S+ 0 0 31 -3,-0.4 4,-1.7 1,-0.3 -1,-0.2 0.849 93.4 53.2 -59.2 -33.9 70.0 58.8 3.0 5 7 A S H < S+ 0 0 99 -4,-0.8 -1,-0.3 -3,-0.3 -2,-0.2 0.793 111.4 45.6 -72.7 -29.8 71.8 55.5 3.7 6 8 A L H 4 S+ 0 0 70 -3,-0.5 -2,-0.2 -4,-0.3 -1,-0.2 0.896 128.9 15.7 -79.9 -44.0 75.1 56.9 2.5 7 9 A F H < S+ 0 0 54 -4,-2.3 -3,-0.2 273,-0.0 -2,-0.2 0.702 110.7 59.9-110.1 -23.7 75.1 60.4 4.1 8 10 A Y S < S- 0 0 43 -4,-1.7 2,-0.5 -5,-0.4 312,-0.1 -0.298 71.0-115.3-106.1-173.0 72.6 60.7 6.9 9 11 A Q > - 0 0 13 310,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.992 24.9-130.3-123.6 127.8 71.9 59.1 10.2 10 12 A R H > S+ 0 0 202 -2,-0.5 4,-1.6 1,-0.2 5,-0.1 0.844 101.0 44.8 -46.3 -52.4 68.5 57.3 10.6 11 13 A D H > S+ 0 0 79 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.914 114.5 47.6 -64.5 -42.1 67.2 58.9 13.8 12 14 A V H > S+ 0 0 0 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.897 110.0 54.2 -68.3 -35.4 68.1 62.5 12.9 13 15 A T H < S+ 0 0 40 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.870 107.8 50.8 -63.0 -35.9 66.5 62.0 9.5 14 16 A E H >< S+ 0 0 129 -4,-1.6 3,-1.5 -5,-0.2 6,-0.4 0.905 103.7 57.3 -69.1 -41.2 63.3 60.8 11.2 15 17 A I H 3< S+ 0 0 20 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.844 113.6 41.1 -58.7 -31.1 63.2 63.9 13.4 16 18 A F T 3< S+ 0 0 27 -4,-1.2 -1,-0.3 -5,-0.1 -2,-0.2 0.249 89.4 116.5-101.1 11.5 63.2 66.1 10.2 17 19 A S S <> S- 0 0 40 -3,-1.5 4,-2.7 -4,-0.1 5,-0.2 -0.333 80.3-108.5 -75.1 161.3 60.8 64.0 8.2 18 20 A D H > S+ 0 0 123 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.918 119.6 52.0 -54.9 -42.1 57.4 65.5 7.1 19 21 A R H > S+ 0 0 136 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.922 111.1 44.2 -64.8 -46.8 55.6 63.2 9.5 20 22 A A H > S+ 0 0 19 -6,-0.4 4,-2.6 2,-0.2 5,-0.2 0.908 110.6 56.2 -66.7 -36.6 57.7 64.2 12.5 21 23 A L H X S+ 0 0 31 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.956 109.6 44.7 -58.6 -49.9 57.5 67.9 11.6 22 24 A V H X S+ 0 0 4 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.856 110.5 57.2 -62.3 -32.8 53.7 67.8 11.6 23 25 A S H X S+ 0 0 51 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.930 107.5 46.3 -61.7 -46.2 53.9 65.8 14.9 24 26 A Y H X S+ 0 0 21 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.834 109.8 54.3 -67.7 -32.0 55.9 68.6 16.5 25 27 A M H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.912 108.2 49.7 -67.7 -39.8 53.5 71.2 15.2 26 28 A V H X S+ 0 0 14 -4,-2.3 4,-2.5 1,-0.2 3,-0.3 0.955 109.5 52.2 -60.7 -47.1 50.6 69.3 16.8 27 29 A E H X S+ 0 0 87 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.889 108.3 50.7 -56.7 -41.6 52.7 69.2 20.0 28 30 A A H X S+ 0 0 0 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.863 109.7 50.1 -62.9 -40.0 53.1 73.0 19.8 29 31 A E H X S+ 0 0 6 -4,-2.1 4,-2.1 -3,-0.3 -2,-0.2 0.923 110.6 50.0 -65.8 -42.4 49.3 73.6 19.3 30 32 A V H X S+ 0 0 22 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.933 109.9 49.8 -61.4 -47.5 48.5 71.4 22.3 31 33 A A H X S+ 0 0 3 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.865 109.6 52.9 -62.2 -34.8 50.9 73.2 24.6 32 34 A L H X S+ 0 0 2 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.894 110.5 45.5 -64.7 -45.6 49.4 76.5 23.5 33 35 A A H X S+ 0 0 4 -4,-2.1 4,-2.4 2,-0.2 5,-0.2 0.911 115.3 48.8 -65.9 -43.3 45.8 75.4 24.3 34 36 A Q H X S+ 0 0 49 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.907 110.6 48.7 -64.2 -43.0 47.0 74.1 27.6 35 37 A A H X S+ 0 0 0 -4,-2.5 4,-0.6 -5,-0.2 -1,-0.2 0.878 113.8 47.9 -65.0 -37.1 49.0 77.2 28.6 36 38 A Q H ><>S+ 0 0 1 -4,-1.9 5,-1.0 2,-0.2 6,-0.9 0.888 111.1 48.8 -70.9 -40.8 46.0 79.4 27.7 37 39 A A H ><5S+ 0 0 12 -4,-2.4 3,-1.4 1,-0.2 7,-0.2 0.927 107.1 58.6 -63.3 -43.6 43.5 77.2 29.7 38 40 A Q H 3<5S+ 0 0 107 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.703 113.1 36.5 -60.5 -22.2 45.8 77.3 32.6 39 41 A V T <<5S- 0 0 42 -3,-0.7 -1,-0.3 -4,-0.6 -2,-0.2 0.273 118.7-102.4-113.8 9.6 45.8 81.1 32.8 40 42 A G T < 5S+ 0 0 59 -3,-1.4 -3,-0.2 -4,-0.3 -4,-0.1 0.199 87.0 118.7 94.9 -18.5 42.2 81.7 31.9 41 43 A V S > - 0 0 56 0, 0.0 4,-1.6 0, 0.0 3,-0.7 -0.369 27.8-131.8 -64.2 134.2 38.1 77.4 28.8 44 46 A Q H 3> S+ 0 0 105 1,-0.3 4,-1.8 -7,-0.2 5,-0.1 0.772 107.1 65.5 -52.8 -27.6 39.8 74.4 30.4 45 47 A S H 3> S+ 0 0 79 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.963 100.9 45.6 -61.8 -52.1 37.1 72.4 28.7 46 48 A A H <> S+ 0 0 1 -3,-0.7 4,-2.6 1,-0.2 5,-0.2 0.898 109.4 55.9 -57.9 -44.3 38.3 73.2 25.1 47 49 A A H X S+ 0 0 1 -4,-1.6 4,-3.0 1,-0.2 -1,-0.2 0.884 106.7 50.8 -56.2 -42.2 42.0 72.5 26.0 48 50 A T H X S+ 0 0 40 -4,-1.8 4,-1.5 2,-0.2 -1,-0.2 0.886 110.8 47.3 -66.7 -38.4 41.0 69.0 27.2 49 51 A V H X S+ 0 0 29 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.905 114.5 46.9 -68.1 -41.3 39.2 68.2 23.9 50 52 A I H X S+ 0 0 5 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.967 110.6 52.2 -63.8 -51.5 42.1 69.6 21.8 51 53 A Q H X S+ 0 0 67 -4,-3.0 4,-0.8 1,-0.2 -1,-0.2 0.829 115.7 41.9 -54.1 -34.1 44.6 67.6 23.9 52 54 A R H < S+ 0 0 168 -4,-1.5 4,-0.3 -5,-0.2 3,-0.2 0.856 112.4 50.6 -83.5 -38.7 42.6 64.4 23.4 53 55 A A H >< S+ 0 0 14 -4,-2.7 3,-1.2 1,-0.2 4,-0.3 0.842 104.8 62.5 -66.3 -30.3 41.8 64.9 19.7 54 56 A A H >X S+ 0 0 13 -4,-2.5 3,-1.6 1,-0.3 4,-0.6 0.855 81.8 77.0 -61.8 -41.2 45.6 65.6 19.1 55 57 A K T 3< S+ 0 0 156 -4,-0.8 -1,-0.3 1,-0.3 -2,-0.2 0.736 113.4 22.2 -45.4 -25.9 46.6 62.1 20.2 56 58 A T T X> S+ 0 0 66 -3,-1.2 4,-1.1 -4,-0.3 3,-0.8 0.321 89.7 104.4-126.6 10.5 45.4 60.8 16.8 57 59 A A H <> S+ 0 0 0 -3,-1.6 4,-1.7 -4,-0.3 3,-0.5 0.866 75.3 64.6 -59.7 -36.0 45.4 63.9 14.5 58 60 A I H 3< S+ 0 0 23 -4,-0.6 -1,-0.2 1,-0.3 -2,-0.1 0.850 103.7 46.6 -56.9 -36.5 48.6 62.7 12.9 59 61 A D H <4 S+ 0 0 119 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.762 113.3 48.8 -78.5 -23.3 46.7 59.6 11.5 60 62 A K H < S+ 0 0 123 -4,-1.1 -2,-0.2 -3,-0.5 2,-0.2 0.656 87.0 104.6 -89.8 -16.6 43.8 61.7 10.4 61 63 A I < - 0 0 12 -4,-1.7 2,-0.9 1,-0.1 19,-0.0 -0.452 68.2-133.7 -71.1 132.5 45.8 64.4 8.5 62 64 A D > - 0 0 82 -2,-0.2 4,-2.8 1,-0.2 5,-0.1 -0.751 17.6-170.6 -89.3 102.6 45.9 64.2 4.6 63 65 A F H > S+ 0 0 63 -2,-0.9 4,-2.2 1,-0.2 -1,-0.2 0.756 84.0 51.8 -67.6 -25.5 49.5 64.7 3.6 64 66 A D H > S+ 0 0 127 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.903 111.6 46.6 -75.1 -41.8 48.7 65.0 -0.1 65 67 A A H > S+ 0 0 39 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.960 113.3 51.9 -61.4 -46.4 46.2 67.7 0.6 66 68 A L H X S+ 0 0 9 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.899 109.8 46.7 -57.8 -45.8 48.7 69.3 2.9 67 69 A A H X S+ 0 0 68 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.959 114.7 46.5 -64.2 -48.5 51.6 69.4 0.3 68 70 A T H X S+ 0 0 101 -4,-2.3 4,-0.9 1,-0.2 3,-0.2 0.931 114.1 48.2 -57.4 -48.5 49.3 70.8 -2.4 69 71 A A H X S+ 0 0 34 -4,-2.8 4,-2.4 -5,-0.2 3,-0.5 0.860 105.3 60.6 -62.0 -35.7 47.9 73.4 -0.1 70 72 A T H X S+ 0 0 31 -4,-2.1 4,-2.6 1,-0.2 5,-0.4 0.899 98.5 55.7 -59.4 -44.0 51.4 74.4 1.1 71 73 A G H < S+ 0 0 67 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.828 113.9 41.8 -60.8 -29.9 52.5 75.4 -2.4 72 74 A L H < S+ 0 0 153 -4,-0.9 -2,-0.2 -3,-0.5 -1,-0.2 0.843 117.4 43.5 -87.1 -34.8 49.6 77.8 -2.5 73 75 A A H < S- 0 0 43 -4,-2.4 -2,-0.2 2,-0.2 -3,-0.2 0.782 101.8-126.0 -81.6 -26.8 49.7 79.2 1.0 74 76 A G S < S+ 0 0 34 -4,-2.6 2,-0.3 -5,-0.2 -3,-0.1 0.474 82.5 44.6 96.1 -4.5 53.5 79.7 1.1 75 77 A N S S- 0 0 17 -5,-0.4 -2,-0.2 -6,-0.2 3,-0.1 -0.952 77.6-121.0-164.1 158.6 54.0 77.7 4.3 76 78 A I S > S+ 0 0 41 -2,-0.3 4,-1.6 1,-0.2 5,-0.2 0.778 99.2 69.9 -74.6 -30.2 52.9 74.5 6.0 77 79 A A H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.893 92.0 57.3 -60.6 -42.4 51.3 76.0 9.1 78 80 A I H > S+ 0 0 72 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.938 113.7 35.6 -56.2 -54.8 48.3 77.6 7.3 79 81 A P H > S+ 0 0 10 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.791 115.8 58.3 -71.5 -25.0 46.8 74.4 5.7 80 82 A F H X S+ 0 0 0 -4,-1.6 4,-2.6 2,-0.2 5,-0.2 0.933 104.0 50.2 -68.4 -43.7 47.9 72.5 8.7 81 83 A V H X S+ 0 0 24 -4,-2.8 4,-2.4 2,-0.2 5,-0.2 0.925 108.5 53.3 -59.6 -45.6 45.8 74.7 11.0 82 84 A K H X S+ 0 0 145 -4,-1.8 4,-2.8 1,-0.2 5,-0.2 0.962 112.5 44.5 -53.2 -55.2 42.8 74.3 8.8 83 85 A Q H X S+ 0 0 42 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.876 112.8 48.9 -58.2 -42.9 43.1 70.5 9.0 84 86 A L H X S+ 0 0 5 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.861 111.7 51.1 -67.3 -34.6 43.7 70.3 12.7 85 87 A T H X S+ 0 0 39 -4,-2.4 4,-2.5 -5,-0.2 3,-0.2 0.967 109.3 48.9 -66.8 -49.9 40.7 72.6 13.3 86 88 A A H X S+ 0 0 55 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.909 111.1 52.9 -56.5 -38.7 38.5 70.4 11.1 87 89 A I H < S+ 0 0 17 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.907 111.2 44.1 -64.1 -40.4 39.8 67.4 13.1 88 90 A V H >X S+ 0 0 2 -4,-2.1 3,-1.1 -3,-0.2 4,-0.9 0.794 107.8 61.5 -73.5 -28.0 38.9 69.0 16.5 89 91 A K H >< S+ 0 0 103 -4,-2.5 3,-1.3 1,-0.3 -2,-0.2 0.938 92.4 62.6 -64.6 -47.5 35.6 70.1 15.2 90 92 A D T 3< S+ 0 0 152 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.1 0.283 111.3 42.2 -63.2 16.2 34.4 66.5 14.5 91 93 A A T <4 S- 0 0 66 -3,-1.1 -1,-0.3 1,-0.0 -2,-0.2 0.468 139.2 -9.5-133.1 -20.7 34.8 66.1 18.2 92 94 A D XX - 0 0 59 -3,-1.3 4,-1.7 -4,-0.9 3,-0.8 -0.412 53.6-151.2 177.2 98.2 33.3 69.3 19.5 93 95 A E T 34 S+ 0 0 131 1,-0.3 4,-0.2 -4,-0.2 -4,-0.1 0.675 99.2 54.8 -51.7 -18.2 32.4 72.3 17.3 94 96 A D T >4 S+ 0 0 88 2,-0.2 3,-1.1 -5,-0.1 4,-0.3 0.861 100.7 50.4 -87.4 -38.9 33.1 74.4 20.2 95 97 A A G X4 S+ 0 0 2 -3,-0.8 3,-2.2 1,-0.2 4,-0.2 0.878 98.9 73.5 -65.7 -32.6 36.6 73.5 21.3 96 98 A A G >< S+ 0 0 10 -4,-1.7 3,-1.2 1,-0.3 -1,-0.2 0.730 83.4 66.4 -52.2 -26.5 37.5 74.0 17.6 97 99 A R G < S+ 0 0 166 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.740 98.6 52.7 -69.8 -22.3 37.2 77.8 18.0 98 100 A Y G X S+ 0 0 68 -3,-2.2 3,-1.3 -4,-0.3 2,-0.3 0.366 77.2 119.1 -96.2 3.5 40.2 77.8 20.3 99 101 A V T < S+ 0 0 14 -3,-1.2 3,-0.2 1,-0.3 -14,-0.1 -0.573 91.7 0.2 -71.7 127.2 42.6 75.9 18.1 100 102 A H T > S- 0 0 34 -2,-0.3 3,-0.8 1,-0.2 2,-0.4 0.804 90.4-175.1 66.7 30.8 45.6 78.1 17.3 101 103 A W T < - 0 0 103 -3,-1.3 -1,-0.2 1,-0.2 3,-0.1 -0.451 64.8 -11.1 -64.5 116.3 44.2 80.9 19.4 102 104 A G T 3 S+ 0 0 12 -2,-0.4 -1,-0.2 1,-0.2 98,-0.2 0.340 105.6 115.4 79.3 -8.0 46.3 84.0 19.1 103 105 A A < - 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0 0 20 -4,-0.9 2,-0.6 -3,-0.1 -69,-0.2 -0.266 38.9-142.7 -51.2 129.1 90.2 50.9 13.4 336 350 A E E -C 265 0C 86 -71,-2.3 -71,-2.0 2,-0.0 2,-0.5 -0.866 12.7-159.7-101.6 116.1 92.9 48.5 12.2 337 351 A V E -C 264 0C 32 -2,-0.6 2,-0.8 -73,-0.2 -73,-0.2 -0.821 4.8-158.8 -98.8 129.6 96.4 49.6 13.0 338 352 A N > - 0 0 55 -75,-2.9 4,-1.8 -2,-0.5 3,-0.3 -0.814 10.7-179.0-111.1 91.0 99.3 48.1 11.0 339 353 A A H > S+ 0 0 44 -2,-0.8 4,-2.0 1,-0.2 -1,-0.2 0.760 77.4 57.9 -59.5 -32.5 102.4 48.6 13.2 340 354 A E H > S+ 0 0 153 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.909 106.1 47.3 -67.4 -44.3 104.8 47.0 10.7 341 355 A N H > S+ 0 0 42 -3,-0.3 4,-2.6 -79,-0.2 5,-0.2 0.890 111.4 52.9 -63.3 -37.7 103.9 49.4 7.9 342 356 A M H X S+ 0 0 0 -4,-1.8 4,-1.3 2,-0.2 -2,-0.2 0.927 111.2 46.3 -62.8 -40.8 104.3 52.2 10.4 343 357 A H H X S+ 0 0 117 -4,-2.0 4,-1.0 1,-0.2 3,-0.3 0.941 113.2 50.3 -66.0 -48.3 107.8 50.9 11.3 344 358 A Q H X S+ 0 0 126 -4,-3.0 4,-0.5 1,-0.2 3,-0.5 0.850 106.4 52.5 -57.2 -40.2 108.7 50.4 7.6 345 359 A N H >< S+ 0 0 22 -4,-2.6 3,-0.8 1,-0.3 4,-0.3 0.827 102.3 60.6 -72.7 -24.1 107.7 53.9 6.6 346 360 A I H >< S+ 0 0 6 -4,-1.3 3,-0.5 -3,-0.3 5,-0.4 0.846 103.3 52.1 -65.9 -29.8 109.9 55.3 9.3 347 361 A E H >< S+ 0 0 74 -4,-1.0 3,-2.3 -3,-0.5 -1,-0.2 0.619 81.7 100.7 -82.7 -6.3 112.8 53.6 7.5 348 362 A C T << S+ 0 0 76 -3,-0.8 -1,-0.2 -4,-0.5 -2,-0.1 0.804 84.0 40.2 -45.8 -46.6 111.9 55.2 4.2 349 363 A T T X S- 0 0 41 -3,-0.5 3,-1.8 -4,-0.3 -1,-0.3 0.287 108.9-120.7 -91.6 12.6 114.6 58.0 4.3 350 364 A H T < S- 0 0 110 -3,-2.3 39,-2.4 1,-0.3 40,-0.1 0.910 75.5 -42.4 50.1 53.2 117.2 55.7 5.7 351 365 A G T > S+ 0 0 2 -5,-0.4 3,-1.7 37,-0.2 -1,-0.3 0.290 107.3 118.5 82.7 -9.5 117.8 57.7 8.9 352 366 A L G X S+ 0 0 66 -3,-1.8 3,-1.7 1,-0.3 4,-0.2 0.866 71.2 60.1 -58.9 -35.3 117.8 61.1 7.3 353 367 A I G 3 S+ 0 0 20 1,-0.3 3,-0.3 -7,-0.2 -1,-0.3 0.675 99.3 59.1 -66.2 -14.0 114.8 62.1 9.4 354 368 A M G <> S+ 0 0 5 -3,-1.7 4,-2.4 1,-0.2 -1,-0.3 0.379 74.8 104.4 -92.9 5.3 116.9 61.5 12.6 355 369 A A H <> S+ 0 0 19 -3,-1.7 4,-1.9 1,-0.2 -1,-0.2 0.879 79.8 45.8 -55.3 -43.9 119.5 64.0 11.5 356 370 A E H > S+ 0 0 98 -3,-0.3 4,-2.1 -4,-0.2 -1,-0.2 0.899 109.0 55.6 -72.7 -30.8 118.4 66.7 14.0 357 371 A A H > S+ 0 0 7 -4,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.936 109.3 48.5 -61.7 -44.8 118.2 64.1 16.8 358 372 A V H X S+ 0 0 2 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.898 109.8 52.6 -61.6 -39.1 121.9 63.2 16.1 359 373 A M H X S+ 0 0 17 -4,-1.9 4,-1.7 -5,-0.2 -1,-0.2 0.879 108.0 49.8 -64.8 -39.0 122.8 66.9 16.1 360 374 A M H < S+ 0 0 86 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.869 109.2 52.2 -67.0 -39.8 121.2 67.5 19.5 361 375 A A H < S+ 0 0 24 -4,-2.0 4,-0.4 1,-0.2 -1,-0.2 0.828 115.5 42.2 -65.0 -32.3 123.0 64.5 21.0 362 376 A L H X S+ 0 0 2 -4,-1.5 4,-0.8 -5,-0.2 3,-0.3 0.737 92.5 82.9 -85.1 -28.3 126.3 65.9 19.7 363 377 A A H >X S+ 0 0 22 -4,-1.7 4,-3.8 1,-0.2 3,-0.8 0.842 89.8 51.3 -45.5 -48.7 125.8 69.6 20.6 364 378 A P H 34 S+ 0 0 100 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.920 116.0 38.9 -59.1 -48.6 126.9 69.3 24.2 365 379 A H H 34 S+ 0 0 92 -4,-0.4 -2,-0.2 -3,-0.3 -3,-0.1 0.488 134.4 22.3 -82.6 2.9 130.2 67.5 23.4 366 380 A M H << S- 0 0 31 -4,-0.8 4,-0.3 -3,-0.8 -3,-0.2 0.642 104.2-100.8-142.4 -23.1 130.9 69.7 20.4 367 381 A G X - 0 0 30 -4,-3.8 4,-2.4 -5,-0.3 5,-0.2 0.253 40.0 -97.0 97.3 133.1 129.1 73.1 20.2 368 382 A R H > S+ 0 0 182 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.820 123.4 54.4 -53.1 -35.3 126.0 73.4 18.1 369 383 A L H > S+ 0 0 146 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.952 112.3 43.2 -62.5 -51.5 127.9 74.8 15.1 370 384 A N H > S+ 0 0 84 -4,-0.3 4,-1.8 2,-0.2 -2,-0.2 0.855 114.2 50.4 -62.1 -40.0 130.3 71.9 15.1 371 385 A A H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 5,-0.2 0.942 109.9 50.6 -65.5 -48.9 127.5 69.4 15.6 372 386 A H H X S+ 0 0 101 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.905 110.5 50.8 -56.9 -40.0 125.5 70.9 12.7 373 387 A H H X S+ 0 0 116 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.868 108.9 47.9 -71.4 -35.1 128.5 70.7 10.5 374 388 A V H X S+ 0 0 22 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.907 114.2 47.7 -70.3 -35.7 129.4 67.1 11.1 375 389 A V H X S+ 0 0 7 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.910 109.7 51.5 -72.0 -42.1 125.8 66.0 10.6 376 390 A E H X S+ 0 0 82 -4,-2.2 4,-1.9 -5,-0.2 -1,-0.2 0.907 110.9 48.0 -62.7 -40.7 125.3 67.9 7.3 377 391 A A H X S+ 0 0 41 -4,-1.6 4,-2.1 1,-0.2 -1,-0.2 0.894 111.2 52.3 -67.2 -36.3 128.5 66.5 5.8 378 392 A A H X S+ 0 0 3 -4,-1.8 4,-2.9 2,-0.2 -2,-0.2 0.863 106.4 52.8 -65.9 -36.1 127.3 63.0 6.9 379 393 A C H X S+ 0 0 29 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.924 109.1 49.7 -66.2 -42.1 123.9 63.5 5.2 380 394 A K H X S+ 0 0 145 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.895 114.1 45.5 -59.6 -44.7 125.7 64.4 1.9 381 395 A T H X S+ 0 0 56 -4,-2.1 4,-3.1 2,-0.2 5,-0.2 0.923 111.3 51.7 -66.1 -45.3 127.9 61.3 2.2 382 396 A A H X>S+ 0 0 4 -4,-2.9 5,-1.7 1,-0.2 4,-0.8 0.860 112.7 46.3 -62.5 -36.5 125.0 59.0 3.1 383 397 A V H <5S+ 0 0 88 -4,-2.3 3,-0.5 3,-0.2 -1,-0.2 0.950 113.2 48.6 -72.2 -43.4 123.0 60.3 0.1 384 398 A A H <5S+ 0 0 85 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.915 120.7 36.4 -60.1 -43.4 126.1 59.9 -2.2 385 399 A E H <5S- 0 0 91 -4,-3.1 -1,-0.2 -5,-0.1 -2,-0.2 0.517 103.7-131.1 -85.0 -6.2 126.8 56.3 -1.0 386 400 A Q T <5 + 0 0 182 -4,-0.8 2,-0.3 -3,-0.5 -3,-0.2 0.946 61.1 137.5 51.4 52.1 123.0 55.5 -0.6 387 401 A K < - 0 0 105 -5,-1.7 -1,-0.2 -6,-0.1 2,-0.1 -0.814 64.8 -87.0-120.0 165.2 123.7 54.2 2.9 388 402 A H > - 0 0 37 -2,-0.3 4,-1.5 1,-0.1 3,-0.4 -0.438 37.1-122.7 -69.1 141.2 121.8 54.6 6.1 389 403 A L H > S+ 0 0 0 -39,-2.4 4,-2.8 1,-0.2 5,-0.2 0.824 111.7 61.4 -55.4 -31.0 122.8 57.7 7.9 390 404 A K H > S+ 0 0 65 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.941 100.7 53.3 -63.4 -43.6 123.7 55.6 11.0 391 405 A D H 4 S+ 0 0 75 -3,-0.4 4,-0.4 1,-0.2 -1,-0.2 0.886 114.3 42.2 -56.8 -39.0 126.3 53.7 8.9 392 406 A I H >< S+ 0 0 7 -4,-1.5 3,-1.2 1,-0.2 -2,-0.2 0.938 114.2 47.2 -77.0 -47.8 128.0 56.9 7.9 393 407 A I H >< S+ 0 0 1 -4,-2.8 3,-1.7 1,-0.2 6,-0.2 0.887 104.1 63.1 -63.9 -33.5 127.9 58.8 11.2 394 408 A S T 3< S+ 0 0 46 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.674 102.5 49.5 -66.4 -18.3 129.2 55.7 13.1 395 409 A Q T < S+ 0 0 121 -3,-1.2 2,-0.5 -4,-0.4 -1,-0.3 0.276 84.0 109.2-104.1 14.7 132.5 55.8 11.2 396 410 A V X> - 0 0 32 -3,-1.7 4,-1.8 -4,-0.2 3,-0.6 -0.781 64.3-143.3 -89.7 123.2 133.1 59.6 11.8 397 411 A D H 3> S+ 0 0 110 -2,-0.5 4,-1.8 1,-0.2 3,-0.2 0.911 94.4 56.6 -52.2 -60.3 136.0 60.1 14.2 398 412 A E H 34 S+ 0 0 98 1,-0.2 4,-0.2 2,-0.2 -1,-0.2 0.836 112.7 48.5 -39.2 -41.9 134.9 63.1 16.2 399 413 A V H X> S+ 0 0 2 -3,-0.6 3,-2.4 1,-0.2 4,-1.6 0.907 102.4 55.1 -69.6 -50.5 131.8 61.0 17.0 400 414 A K H 3< S+ 0 0 125 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.792 97.2 71.5 -57.0 -25.4 133.4 57.8 18.1 401 415 A Q T 3< S+ 0 0 151 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.756 112.7 23.5 -60.1 -27.0 135.2 60.0 20.5 402 416 A Y T <4 S+ 0 0 92 -3,-2.4 2,-0.4 -4,-0.2 -2,-0.2 0.557 118.6 49.8-118.7 -12.8 131.9 60.5 22.5 403 417 A F < - 0 0 24 -4,-1.6 -1,-0.2 -9,-0.1 0, 0.0 -0.987 60.0-143.8-138.1 135.6 129.6 57.5 21.8 404 418 A N > - 0 0 89 -2,-0.4 4,-1.8 1,-0.1 3,-0.3 -0.377 43.1 -99.4 -80.6 168.5 129.9 53.7 21.8 405 419 A P H > S+ 0 0 104 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.913 124.8 54.0 -57.1 -38.5 127.9 51.7 19.2 406 420 A S H > S+ 0 0 74 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.897 106.8 49.7 -65.0 -37.9 125.2 51.0 21.7 407 421 A Q H > S+ 0 0 77 -3,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.821 110.1 53.1 -67.4 -30.9 124.7 54.7 22.5 408 422 A L H X S+ 0 0 9 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.883 104.5 54.0 -70.0 -40.4 124.5 55.4 18.8 409 423 A D H < S+ 0 0 65 -4,-2.2 4,-0.2 1,-0.2 -2,-0.2 0.856 110.1 48.9 -63.1 -31.4 121.8 52.8 18.3 410 424 A E H >< S+ 0 0 111 -4,-1.4 3,-1.4 1,-0.2 -2,-0.2 0.907 106.6 54.1 -73.4 -42.3 119.8 54.6 21.0 411 425 A I H 3< S+ 0 0 26 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.871 108.7 51.9 -59.4 -33.6 120.3 58.0 19.5 412 426 A F T 3< S+ 0 0 15 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.441 81.9 108.4 -85.9 1.0 118.8 56.6 16.2 413 427 A K X - 0 0 99 -3,-1.4 3,-2.3 -4,-0.2 4,-0.2 -0.689 69.5-136.8 -81.9 129.1 115.6 55.1 17.7 414 428 A P G > S+ 0 0 22 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.841 102.9 62.7 -48.8 -40.5 112.4 57.0 16.7 415 429 A E G > S+ 0 0 113 1,-0.3 3,-0.5 2,-0.1 -5,-0.0 0.669 91.0 65.6 -60.5 -22.9 111.2 56.7 20.3 416 430 A S G < S+ 0 0 67 -3,-2.3 -1,-0.3 1,-0.2 3,-0.2 0.513 99.8 51.6 -84.4 1.6 114.1 58.7 21.6 417 431 A Y G < + 0 0 55 -3,-1.8 -1,-0.2 -4,-0.2 -2,-0.1 -0.322 68.4 111.5-132.3 55.9 113.0 61.9 19.8 418 432 A L X - 0 0 30 -3,-0.5 3,-1.9 1,-0.3 -1,-0.1 0.281 54.6-161.2-108.9 6.0 109.3 62.4 20.9 419 433 A G T 3 - 0 0 82 1,-0.2 3,-0.4 -3,-0.2 -1,-0.3 -0.131 65.8 -20.3 48.0-131.8 109.8 65.5 23.0 420 434 A N T 3> S+ 0 0 83 1,-0.2 4,-2.0 2,-0.1 -1,-0.2 0.026 93.0 124.3 -99.6 34.0 106.9 66.1 25.3 421 435 A I H <> S+ 0 0 12 -3,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.859 74.1 52.3 -58.4 -35.7 104.3 64.0 23.5 422 436 A Q H > S+ 0 0 47 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.886 106.9 52.5 -70.2 -36.1 103.5 61.8 26.6 423 437 A D H > S+ 0 0 107 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.911 110.8 49.1 -62.6 -41.7 102.9 64.9 28.7 424 438 A Q H X S+ 0 0 79 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.931 111.0 48.2 -65.4 -43.5 100.4 66.1 26.0 425 439 A I H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.929 113.8 47.4 -63.5 -41.0 98.6 62.8 25.9 426 440 A D H X S+ 0 0 65 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.897 108.0 56.8 -63.6 -41.8 98.4 62.8 29.8 427 441 A A H X S+ 0 0 57 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.923 109.9 43.8 -58.1 -43.1 97.2 66.4 29.7 428 442 A V H < S+ 0 0 17 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.838 109.1 56.3 -74.6 -27.6 94.2 65.4 27.5 429 443 A L H < S+ 0 0 40 -4,-1.9 3,-0.4 -5,-0.2 -1,-0.2 0.819 109.7 49.3 -68.0 -29.8 93.5 62.3 29.5 430 444 A Q H < S+ 0 0 160 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.890 94.8 65.5 -76.1 -40.7 93.1 64.5 32.5 431 445 A E < 0 0 87 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.1 0.670 360.0 360.0 -58.3 -6.1 90.8 67.2 31.1 432 446 A A 0 0 81 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.2 0.658 360.0 360.0 -85.7 360.0 88.4 64.2 31.0