==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 30-OCT-02 1N40 . COMPND 2 MOLECULE: CYTOCHROME P450 121; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR D.LEYS,C.G.MOWAT,K.J.MCLEAN,A.RICHMOND,S.K.CHAPMAN, . 394 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16951.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 266 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 7.6 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 16 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 148 37.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 1 1 2 1 2 2 0 0 1 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 1 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 0 0 PARALLEL BRIDGES PER LADDER . 3 3 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 A 0 0 162 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 138.4 13.4 -9.6 13.6 2 4 A T - 0 0 138 1,-0.0 3,-0.1 3,-0.0 2,-0.0 -0.900 360.0-108.3-122.2 153.6 11.2 -6.6 13.9 3 5 A V - 0 0 107 -2,-0.3 3,-0.1 1,-0.1 2,-0.1 -0.259 48.6 -78.2 -73.9 163.1 8.9 -5.0 11.4 4 6 A L - 0 0 43 1,-0.1 29,-0.2 28,-0.1 -1,-0.1 -0.404 66.4 -84.6 -56.3 135.2 9.5 -1.7 9.7 5 7 A L - 0 0 57 26,-0.3 28,-2.4 27,-0.1 2,-0.3 -0.208 51.4-140.0 -48.5 126.3 8.7 1.3 12.0 6 8 A E B -a 33 0A 125 26,-0.2 28,-0.2 -3,-0.1 -1,-0.1 -0.653 16.7-110.8 -94.8 143.7 5.0 2.0 11.8 7 9 A V S S+ 0 0 15 26,-2.3 28,-0.2 -2,-0.3 2,-0.1 -0.937 85.8 44.2-117.3 152.1 3.3 5.4 11.7 8 10 A P - 0 0 64 0, 0.0 3,-0.1 0, 0.0 272,-0.1 0.536 66.0-159.5 -77.6 163.3 1.6 7.0 13.4 9 11 A F - 0 0 55 1,-0.3 2,-0.3 -2,-0.1 -3,-0.1 0.885 68.3 -8.7 -73.4 -45.2 3.4 6.6 16.7 10 12 A S - 0 0 37 269,-0.2 -1,-0.3 2,-0.1 375,-0.0 -0.950 44.9-144.1-157.0 141.5 0.6 7.5 19.2 11 13 A A + 0 0 29 -2,-0.3 2,-0.3 -3,-0.1 375,-0.2 0.476 68.3 115.8 -80.8 -6.7 -2.8 9.0 19.1 12 14 A R - 0 0 67 1,-0.1 3,-0.3 366,-0.1 -2,-0.1 -0.518 44.7-171.6 -70.5 131.0 -2.2 10.9 22.3 13 15 A G S S+ 0 0 6 -2,-0.3 263,-0.4 1,-0.2 -1,-0.1 0.248 73.1 71.4-105.7 12.8 -2.2 14.6 21.9 14 16 A D S S+ 0 0 37 1,-0.2 2,-0.3 261,-0.1 -1,-0.2 0.343 103.4 27.4-107.7 -1.4 -1.0 15.6 25.4 15 17 A R S S- 0 0 85 -3,-0.3 -1,-0.2 261,-0.1 -3,-0.0 -0.971 71.4-126.2-159.0 143.9 2.6 14.4 25.0 16 18 A I - 0 0 45 -2,-0.3 -3,-0.1 -3,-0.1 5,-0.1 -0.825 37.2-114.8 -89.4 135.6 5.2 14.0 22.2 17 19 A P >> - 0 0 34 0, 0.0 3,-1.7 0, 0.0 4,-0.6 -0.350 16.3-129.6 -63.5 143.3 6.7 10.5 22.1 18 20 A D H 3> S+ 0 0 139 1,-0.3 4,-1.5 2,-0.2 3,-0.4 0.796 103.3 77.4 -72.6 -8.5 10.4 10.6 22.9 19 21 A A H 3> S+ 0 0 46 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.766 84.2 64.5 -56.5 -32.7 10.8 8.5 19.8 20 22 A V H <> S+ 0 0 1 -3,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.962 103.7 43.2 -61.9 -47.1 10.4 11.7 17.8 21 23 A A H X S+ 0 0 45 -4,-0.6 4,-2.1 -3,-0.4 -1,-0.2 0.856 113.4 53.4 -66.6 -33.4 13.5 13.4 19.2 22 24 A E H X S+ 0 0 80 -4,-1.5 4,-2.6 2,-0.2 5,-0.3 0.932 111.4 44.6 -66.4 -46.5 15.5 10.1 18.7 23 25 A L H X S+ 0 0 18 -4,-2.6 4,-3.1 2,-0.2 -2,-0.2 0.907 111.6 53.6 -57.3 -49.5 14.4 9.9 15.0 24 26 A R H < S+ 0 0 21 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.921 115.2 39.4 -58.2 -43.4 15.2 13.5 14.5 25 27 A T H < S+ 0 0 126 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.919 127.7 31.6 -67.4 -47.5 18.7 13.1 15.9 26 28 A R H < S+ 0 0 84 -4,-2.6 -3,-0.2 1,-0.2 -2,-0.2 0.853 139.5 1.3 -84.1 -38.7 19.5 9.7 14.3 27 29 A E < - 0 0 83 -4,-3.1 -1,-0.2 -5,-0.3 -2,-0.2 -0.536 57.4-178.7-158.0 73.5 17.6 9.6 11.1 28 30 A P S S+ 0 0 35 0, 0.0 16,-2.5 0, 0.0 17,-0.6 0.575 86.4 38.6 -70.4 -7.7 15.6 12.8 10.3 29 31 A I E S+ B 0 43A 6 14,-0.2 2,-0.3 -6,-0.1 14,-0.2 -0.955 85.0 155.4-131.4 118.4 14.4 11.2 7.1 30 32 A R E - B 0 42A 57 12,-2.0 12,-3.2 -2,-0.4 2,-0.2 -0.986 43.8 -98.7-146.8 153.6 13.6 7.6 7.5 31 33 A K E + B 0 41A 30 -2,-0.3 -26,-0.3 10,-0.2 2,-0.3 -0.517 43.8 168.0 -75.3 138.2 11.5 4.8 6.1 32 34 A V E - B 0 40A 0 8,-2.7 8,-2.2 -2,-0.2 2,-0.4 -0.890 32.3-119.1-138.1 167.3 8.2 3.9 7.7 33 35 A R E -aB 6 39A 83 -28,-2.4 -26,-2.3 -2,-0.3 6,-0.2 -0.960 26.6-146.4-112.0 130.8 5.1 1.8 7.0 34 36 A T > - 0 0 6 4,-2.7 3,-2.0 -2,-0.4 38,-0.1 -0.327 35.0 -93.6 -87.2 173.1 1.7 3.5 6.9 35 37 A I T 3 S+ 0 0 58 36,-0.6 135,-0.1 1,-0.3 37,-0.1 0.712 125.4 57.3 -61.5 -20.0 -1.6 2.0 8.0 36 38 A T T 3 S- 0 0 50 34,-0.5 -1,-0.3 35,-0.4 3,-0.1 0.605 120.1-107.2 -82.7 -11.2 -2.2 0.9 4.4 37 39 A G S < S+ 0 0 37 -3,-2.0 -2,-0.1 1,-0.4 34,-0.1 0.278 76.8 135.7 95.5 -7.5 1.0 -1.1 4.3 38 40 A A - 0 0 17 32,-0.5 -4,-2.7 -5,-0.1 -1,-0.4 -0.370 54.6-122.7 -67.0 151.4 2.7 1.4 2.0 39 41 A E E +B 33 0A 100 -6,-0.2 263,-0.5 -3,-0.1 2,-0.3 -0.669 36.8 169.9 -87.4 152.8 6.3 2.5 2.6 40 42 A A E -B 32 0A 2 -8,-2.2 -8,-2.7 -2,-0.3 2,-0.6 -0.974 37.0-109.8-154.9 162.6 7.0 6.2 3.1 41 43 A W E -Bc 31 303A 39 261,-2.5 263,-3.1 -2,-0.3 2,-0.6 -0.903 28.4-153.0 -98.0 119.3 9.7 8.6 4.1 42 44 A L E -Bc 30 304A 3 -12,-3.2 -12,-2.0 -2,-0.6 2,-0.5 -0.809 8.5-160.4 -95.1 121.0 9.0 10.2 7.5 43 45 A V E +Bc 29 305A 0 261,-2.8 263,-2.5 -2,-0.6 -14,-0.2 -0.912 18.9 165.8-108.5 125.9 10.7 13.6 7.7 44 46 A S + 0 0 0 -16,-2.5 2,-0.3 -2,-0.5 -20,-0.1 0.397 41.1 87.6-131.1 2.6 11.2 15.0 11.2 45 47 A S S > S- 0 0 13 -17,-0.6 4,-2.8 1,-0.1 265,-0.3 -0.771 73.6-124.9-101.6 154.5 13.6 17.9 11.3 46 48 A Y H > S+ 0 0 24 263,-0.4 4,-2.4 -2,-0.3 5,-0.2 0.934 110.4 51.5 -58.0 -46.6 12.7 21.5 10.8 47 49 A A H > S+ 0 0 65 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.915 115.5 39.0 -60.1 -46.2 15.2 21.9 8.0 48 50 A L H > S+ 0 0 20 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.869 113.4 54.7 -78.1 -32.5 14.1 18.9 6.0 49 51 A C H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.923 111.1 46.3 -62.0 -44.7 10.3 19.5 6.7 50 52 A T H X S+ 0 0 16 -4,-2.4 4,-2.0 -5,-0.3 -2,-0.2 0.924 110.0 54.1 -62.5 -43.8 10.7 23.0 5.3 51 53 A Q H < S+ 0 0 66 -4,-1.9 4,-0.4 -5,-0.2 -2,-0.2 0.934 111.8 44.4 -55.8 -47.7 12.7 21.7 2.3 52 54 A V H >< S+ 0 0 0 -4,-2.4 3,-1.3 1,-0.2 6,-0.3 0.943 114.0 47.8 -65.6 -46.7 9.9 19.3 1.4 53 55 A L H 3< S+ 0 0 5 -4,-2.4 287,-0.5 1,-0.3 288,-0.3 0.776 112.0 50.7 -69.4 -22.5 7.0 21.7 1.9 54 56 A E T 3< S+ 0 0 111 -4,-2.0 2,-0.6 -5,-0.2 -1,-0.3 0.409 97.1 75.0 -94.2 2.1 8.7 24.4 -0.2 55 57 A D X - 0 0 29 -3,-1.3 3,-2.3 -4,-0.4 -1,-0.1 -0.933 64.3-162.0-117.4 104.0 9.5 22.1 -3.2 56 58 A R T 3 S+ 0 0 163 -2,-0.6 -1,-0.1 1,-0.3 4,-0.1 0.648 82.7 82.6 -65.6 -10.7 6.3 21.5 -5.2 57 59 A R T 3 S+ 0 0 116 1,-0.2 230,-2.4 2,-0.1 2,-1.0 0.713 81.3 70.2 -64.5 -17.2 8.0 18.5 -6.8 58 60 A F E < S-D 286 0A 3 -3,-2.3 2,-0.4 -6,-0.3 228,-0.2 -0.895 96.7-157.6 -89.1 96.8 6.8 16.9 -3.6 59 61 A S E -D 285 0A 21 226,-2.8 226,-2.4 -2,-1.0 4,-0.4 -0.684 37.0-169.3 -95.9 131.5 3.3 17.2 -4.8 60 62 A M S > S+ 0 0 49 -2,-0.4 3,-1.5 224,-0.2 4,-0.4 0.929 93.9 55.2 -69.3 -50.9 0.0 17.2 -2.9 61 63 A K G > S+ 0 0 130 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.894 103.2 54.9 -50.7 -45.5 -2.0 16.8 -6.0 62 64 A E G > S+ 0 0 36 1,-0.3 3,-1.8 223,-0.2 -1,-0.3 0.656 85.6 79.8 -72.6 -13.5 -0.2 13.6 -7.1 63 65 A T G < S+ 0 0 13 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.769 89.7 58.9 -59.5 -23.1 -0.9 11.8 -3.8 64 66 A A G < S+ 0 0 13 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.474 78.6 123.9 -83.2 -4.4 -4.4 11.2 -5.2 65 67 A A S X S- 0 0 45 -3,-1.8 3,-1.8 1,-0.1 -3,-0.0 -0.306 72.4-103.9 -60.8 140.8 -3.0 9.2 -8.2 66 68 A A T 3 S+ 0 0 106 1,-0.3 -1,-0.1 -2,-0.0 -2,-0.1 -0.338 105.8 18.2 -59.3 135.6 -4.3 5.7 -8.8 67 69 A G T 3 S+ 0 0 88 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.413 90.6 136.1 82.8 -1.5 -1.7 3.2 -7.7 68 70 A A < - 0 0 17 -3,-1.8 -1,-0.3 1,-0.1 2,-0.2 -0.422 68.4 -96.2 -71.5 152.7 0.4 5.6 -5.6 69 71 A P - 0 0 40 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.547 52.6-146.2 -63.1 136.6 1.6 4.5 -2.1 70 72 A R - 0 0 56 -2,-0.2 -32,-0.5 1,-0.1 -34,-0.5 -0.881 31.1-157.9-118.5 139.0 -0.9 5.9 0.3 71 73 A L S S- 0 0 15 -2,-0.4 -36,-0.6 1,-0.3 -35,-0.4 0.911 87.9 -25.3 -64.3 -47.0 -0.9 7.3 3.8 72 74 A N S S- 0 0 18 -37,-0.1 -1,-0.3 -38,-0.1 98,-0.2 -0.920 84.8 -70.8-159.2 170.3 -4.6 6.4 4.1 73 75 A A - 0 0 8 96,-2.9 96,-0.3 -2,-0.3 98,-0.1 -0.455 54.7-100.0 -73.8 146.2 -7.6 6.0 1.9 74 76 A L - 0 0 54 -2,-0.2 99,-0.4 1,-0.1 -1,-0.1 -0.413 28.9-172.3 -58.7 138.5 -9.2 8.9 0.1 75 77 A T S S+ 0 0 28 97,-0.1 -1,-0.1 2,-0.1 105,-0.1 0.368 73.7 43.8-111.1 3.4 -12.3 10.2 1.9 76 78 A V S S- 0 0 41 104,-0.0 5,-0.1 1,-0.0 101,-0.1 -0.887 106.4 -74.7-135.2 164.8 -13.1 12.6 -1.0 77 79 A P >> - 0 0 32 0, 0.0 3,-1.5 0, 0.0 4,-0.6 -0.306 50.7-113.0 -59.0 147.9 -13.1 12.3 -4.8 78 80 A P G >4 S+ 0 0 67 0, 0.0 3,-1.3 0, 0.0 4,-0.4 0.848 115.0 57.3 -57.2 -37.3 -9.5 12.3 -6.1 79 81 A E G >4 S+ 0 0 107 1,-0.3 3,-1.2 2,-0.2 7,-0.2 0.798 96.3 66.1 -61.9 -27.8 -9.9 15.6 -7.9 80 82 A V G X4 S+ 0 0 14 -3,-1.5 3,-1.8 1,-0.3 -1,-0.3 0.698 82.7 73.4 -72.4 -17.1 -10.8 17.2 -4.6 81 83 A V G << S+ 0 0 33 -3,-1.3 3,-0.3 -4,-0.6 -1,-0.3 0.872 98.7 49.7 -59.7 -32.1 -7.3 16.5 -3.2 82 84 A N G <> S+ 0 0 25 -3,-1.2 4,-2.5 -4,-0.4 -1,-0.3 0.008 76.2 133.1 -92.1 28.2 -6.3 19.4 -5.6 83 85 A N H <> + 0 0 8 -3,-1.8 4,-2.5 1,-0.2 -1,-0.2 0.873 69.0 47.4 -52.3 -49.4 -9.1 21.6 -4.2 84 86 A M H > S+ 0 0 47 -3,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.925 112.8 49.8 -64.0 -39.6 -7.0 24.8 -3.7 85 87 A G H > S+ 0 0 17 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.897 110.4 50.7 -59.8 -40.9 -5.5 24.4 -7.2 86 88 A N H X S+ 0 0 45 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.909 110.4 49.4 -64.1 -42.9 -9.0 24.0 -8.6 87 89 A I H <>S+ 0 0 0 -4,-2.5 5,-2.4 -5,-0.2 6,-0.5 0.935 113.2 46.7 -59.1 -47.1 -10.1 27.2 -6.8 88 90 A A H ><5S+ 0 0 45 -4,-2.6 3,-1.6 1,-0.2 -2,-0.2 0.921 110.2 52.1 -64.0 -44.0 -7.1 29.1 -8.1 89 91 A D H 3<5S+ 0 0 138 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.814 106.8 55.1 -62.5 -30.5 -7.6 27.8 -11.7 90 92 A A T 3<5S- 0 0 19 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.463 117.0-114.7 -78.9 -5.5 -11.3 29.0 -11.5 91 93 A G T < 5S+ 0 0 47 -3,-1.6 4,-0.2 -4,-0.3 -3,-0.2 0.686 87.9 112.1 79.5 18.8 -10.2 32.5 -10.5 92 94 A L >< + 0 0 0 -5,-2.4 4,-2.5 -6,-0.2 5,-0.3 0.435 38.4 96.2-103.8 -3.8 -11.8 32.2 -7.1 93 95 A R H > S+ 0 0 119 -6,-0.5 4,-2.6 1,-0.2 5,-0.2 0.902 84.4 47.6 -61.9 -47.8 -8.8 32.1 -4.7 94 96 A K H > S+ 0 0 132 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.924 115.9 44.6 -59.7 -45.7 -8.7 35.8 -3.8 95 97 A A H > S+ 0 0 29 -4,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.895 114.0 49.0 -67.9 -40.3 -12.4 35.9 -3.0 96 98 A V H X S+ 0 0 1 -4,-2.5 4,-0.8 2,-0.2 -2,-0.2 0.954 113.8 46.5 -63.7 -47.5 -12.4 32.6 -1.1 97 99 A M H >< S+ 0 0 56 -4,-2.6 3,-1.0 -5,-0.3 -2,-0.2 0.918 110.5 52.9 -64.7 -39.4 -9.5 33.8 1.0 98 100 A K H >< S+ 0 0 139 -4,-2.3 3,-0.9 1,-0.2 -1,-0.2 0.862 106.6 53.5 -61.3 -39.7 -11.0 37.2 1.6 99 101 A A H 3< S+ 0 0 28 -4,-1.9 -1,-0.2 1,-0.2 101,-0.2 0.663 106.7 52.4 -69.8 -18.3 -14.3 35.6 2.9 100 102 A I T << S+ 0 0 11 -3,-1.0 248,-0.4 -4,-0.8 -1,-0.2 0.219 82.8 103.1-113.2 17.7 -12.5 33.4 5.5 101 103 A T S < S- 0 0 52 -3,-0.9 3,-0.4 -4,-0.2 244,-0.0 -0.387 80.6-117.6 -79.4 170.3 -10.4 36.0 7.3 102 104 A P S S+ 0 0 21 0, 0.0 6,-0.3 0, 0.0 5,-0.1 0.233 91.1 97.2 -86.2 15.1 -11.6 37.2 10.8 103 105 A K + 0 0 81 -5,-0.2 3,-0.1 4,-0.1 -4,-0.1 0.613 44.2 113.3 -89.7 -17.9 -12.0 40.7 9.4 104 106 A A S > S- 0 0 58 -3,-0.4 3,-2.0 1,-0.1 4,-0.5 -0.215 81.1 -91.7 -59.0 142.3 -15.7 41.1 8.5 105 107 A P T 3 S+ 0 0 136 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.329 110.7 11.4 -52.4 131.1 -17.6 43.6 10.7 106 108 A G T 3> S+ 0 0 52 -3,-0.1 4,-2.2 1,-0.0 5,-0.1 0.296 94.3 111.3 85.1 -8.2 -19.1 41.9 13.7 107 109 A L H <> S+ 0 0 11 -3,-2.0 4,-2.4 2,-0.2 5,-0.2 0.939 79.8 43.1 -66.0 -51.2 -17.2 38.6 13.3 108 110 A E H > S+ 0 0 75 -4,-0.5 4,-2.5 -6,-0.3 -1,-0.2 0.914 114.4 52.2 -60.8 -41.9 -15.0 38.9 16.4 109 111 A Q H > S+ 0 0 94 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.905 108.8 51.1 -59.5 -41.4 -18.0 40.2 18.4 110 112 A F H X S+ 0 0 52 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.912 109.9 49.5 -61.4 -42.8 -20.0 37.2 17.2 111 113 A L H X S+ 0 0 1 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.926 113.1 46.3 -63.2 -45.2 -17.2 34.8 18.3 112 114 A R H X S+ 0 0 69 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.930 113.5 48.4 -62.6 -47.2 -17.0 36.5 21.7 113 115 A D H X S+ 0 0 81 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.896 113.5 47.6 -59.8 -43.2 -20.7 36.4 22.2 114 116 A T H X S+ 0 0 24 -4,-2.5 4,-2.6 -5,-0.2 -2,-0.2 0.943 112.9 47.8 -64.4 -48.3 -20.9 32.8 21.2 115 117 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.922 113.2 48.7 -58.3 -45.8 -18.0 31.7 23.5 116 118 A N H X S+ 0 0 49 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.885 111.0 49.7 -64.7 -39.5 -19.6 33.6 26.4 117 119 A S H X S+ 0 0 67 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.926 111.1 49.0 -63.1 -46.6 -23.0 32.1 25.8 118 120 A L H X S+ 0 0 34 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.912 113.9 46.7 -59.0 -45.5 -21.5 28.6 25.7 119 121 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.895 108.7 53.9 -64.6 -43.4 -19.5 29.2 28.9 120 122 A D H X S+ 0 0 65 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.911 108.0 51.9 -59.2 -38.6 -22.5 30.7 30.7 121 123 A N H X S+ 0 0 110 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.910 109.7 48.9 -64.0 -41.7 -24.5 27.5 29.8 122 124 A L H X S+ 0 0 15 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.900 111.1 49.8 -61.6 -43.1 -21.7 25.3 31.3 123 125 A I H < S+ 0 0 64 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.924 111.0 49.3 -64.5 -42.0 -21.6 27.4 34.4 124 126 A T H < S+ 0 0 122 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.912 111.7 48.6 -62.4 -42.7 -25.4 27.1 34.9 125 127 A E H < S- 0 0 106 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.864 110.4-134.6 -69.3 -29.9 -25.3 23.4 34.4 126 128 A G < - 0 0 30 -4,-2.0 -2,-0.1 -5,-0.2 -1,-0.1 0.137 37.8 -17.1 89.6 151.6 -22.4 23.0 36.9 127 129 A A S S+ 0 0 55 -4,-0.1 266,-0.1 267,-0.1 2,-0.1 -0.321 97.8 59.2 -65.0 150.1 -19.1 21.1 36.8 128 130 A P + 0 0 96 0, 0.0 2,-0.3 0, 0.0 265,-0.2 0.483 69.0 177.3 -81.4 154.5 -18.0 18.9 35.3 129 131 A A E -F 392 0B 8 263,-2.3 263,-2.7 -2,-0.1 2,-0.8 -0.910 29.5-130.7-116.5 149.6 -18.2 20.4 31.8 130 132 A D E > -F 391 0B 24 -2,-0.3 4,-2.1 261,-0.2 5,-0.1 -0.851 17.4-168.4-101.7 103.7 -17.0 18.9 28.6 131 133 A L T 4>S+ 0 0 0 259,-2.6 5,-3.0 -2,-0.8 6,-0.2 0.599 82.3 48.8 -73.3 -11.5 -14.9 21.5 26.9 132 134 A R T >4>S+ 0 0 7 3,-0.2 5,-2.4 4,-0.2 3,-0.7 0.908 120.9 28.4 -84.5 -63.9 -14.7 19.6 23.6 133 135 A N T 345S+ 0 0 59 1,-0.2 -2,-0.2 255,-0.2 256,-0.1 0.788 132.9 34.6 -69.9 -28.6 -18.3 18.7 22.9 134 136 A D T 3<5S+ 0 0 84 -4,-2.1 -1,-0.2 3,-0.1 -3,-0.2 0.271 133.7 12.0-114.6 9.3 -19.9 21.6 24.8 135 137 A F T <>5S+ 0 0 0 -3,-0.7 4,-2.4 -5,-0.1 5,-0.2 0.335 122.0 37.6-141.3 -72.9 -17.4 24.4 24.1 136 138 A A H > S+ 0 0 39 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.880 112.2 51.9 -62.8 -32.9 -19.8 24.2 19.0 139 141 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.936 112.1 46.1 -66.4 -45.1 -17.7 27.4 18.9 140 142 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.915 114.1 48.5 -57.9 -46.4 -15.9 26.2 15.8 141 143 A T H X S+ 0 0 14 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.932 112.5 47.1 -62.9 -47.8 -19.3 25.1 14.2 142 144 A A H X S+ 0 0 8 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.910 111.5 52.3 -60.5 -44.6 -21.0 28.4 15.0 143 145 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 -5,-0.2 -1,-0.2 0.919 110.8 46.7 -57.0 -46.9 -18.0 30.4 13.7 144 146 A H H X S+ 0 0 10 -4,-2.2 4,-2.4 2,-0.2 6,-0.3 0.844 108.3 53.8 -74.0 -30.1 -18.0 28.5 10.4 145 147 A C H X>S+ 0 0 0 -4,-2.3 5,-1.7 2,-0.2 4,-1.4 0.947 113.3 45.6 -62.6 -43.3 -21.8 28.8 9.8 146 148 A K H <5S+ 0 0 59 -4,-2.2 3,-0.3 2,-0.2 -2,-0.2 0.939 113.5 48.1 -62.3 -47.8 -21.3 32.5 10.3 147 149 A V H <5S+ 0 0 9 -4,-2.8 53,-2.6 1,-0.2 -1,-0.2 0.890 116.3 43.8 -62.5 -38.6 -18.3 32.6 8.0 148 150 A L H <5S- 0 0 1 -4,-2.4 53,-2.2 51,-0.3 54,-0.5 0.691 108.3-124.8 -77.2 -19.9 -20.1 30.6 5.3 149 151 A G T <5 + 0 0 12 -4,-1.4 49,-0.4 -3,-0.3 48,-0.2 0.652 64.8 134.3 80.4 18.7 -23.3 32.6 5.7 150 152 A I < - 0 0 8 -5,-1.7 -1,-0.3 -6,-0.3 -2,-0.1 -0.633 65.7 -81.1-101.8 157.9 -25.4 29.5 6.3 151 153 A P > - 0 0 48 0, 0.0 3,-1.9 0, 0.0 4,-0.4 -0.269 29.5-132.9 -60.6 137.9 -28.0 29.1 9.0 152 154 A Q G > S+ 0 0 82 1,-0.3 3,-1.7 2,-0.2 -7,-0.1 0.865 106.2 63.5 -54.0 -38.0 -26.7 28.2 12.5 153 155 A E G 3 S+ 0 0 164 1,-0.3 4,-0.3 2,-0.2 -1,-0.3 0.686 96.3 58.3 -65.9 -15.5 -29.3 25.5 12.8 154 156 A D G <> S+ 0 0 34 -3,-1.9 4,-1.6 1,-0.2 -1,-0.3 0.563 85.7 83.8 -85.1 -12.5 -27.6 23.7 9.9 155 157 A G H <> S+ 0 0 0 -3,-1.7 4,-2.8 -4,-0.4 5,-0.2 0.918 82.1 55.1 -59.5 -51.7 -24.3 23.4 11.7 156 158 A P H > S+ 0 0 88 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.896 107.9 47.5 -55.0 -40.9 -24.9 20.3 13.8 157 159 A K H > S+ 0 0 81 -4,-0.3 4,-0.6 1,-0.2 -2,-0.2 0.928 114.1 47.2 -70.1 -40.9 -25.8 18.1 10.9 158 160 A L H >< S+ 0 0 5 -4,-1.6 3,-1.2 1,-0.2 4,-0.3 0.905 111.6 53.7 -60.0 -43.9 -22.8 19.2 8.9 159 161 A F H >< S+ 0 0 52 -4,-2.8 3,-2.0 1,-0.3 4,-0.4 0.858 96.9 63.9 -58.0 -40.8 -20.7 18.7 12.0 160 162 A R H 3< S+ 0 0 64 -4,-2.1 3,-0.4 1,-0.3 -1,-0.3 0.689 92.4 64.0 -67.5 -14.1 -21.8 15.2 12.4 161 163 A S T XX S+ 0 0 4 -3,-1.2 4,-2.8 -4,-0.6 3,-1.3 0.726 87.9 76.5 -66.5 -23.8 -20.2 14.2 9.1 162 164 A L H <> S+ 0 0 8 -3,-2.0 4,-1.9 -4,-0.3 -1,-0.2 0.766 77.2 64.4 -72.8 -29.2 -16.8 15.0 10.5 163 165 A S H 34 S+ 0 0 54 -4,-0.4 -1,-0.3 -3,-0.4 -2,-0.1 0.676 120.9 27.6 -65.0 -18.5 -16.0 12.0 12.8 164 166 A I H X4 S+ 0 0 41 -3,-1.3 3,-1.9 -4,-0.2 -2,-0.2 0.720 114.9 60.2-104.4 -42.0 -16.0 10.0 9.6 165 167 A A H 3< S+ 0 0 28 -4,-2.8 -3,-0.2 1,-0.3 -2,-0.2 0.813 109.8 44.2 -62.4 -31.9 -15.0 12.5 6.9 166 168 A F T 3< S+ 0 0 33 -4,-1.9 217,-3.0 -5,-0.2 -1,-0.3 0.164 84.8 132.1-103.1 22.7 -11.7 13.1 8.7 167 169 A M B < -H 382 0C 65 -3,-1.9 2,-0.6 215,-0.3 215,-0.3 -0.329 52.7-142.7 -63.7 153.0 -10.9 9.4 9.4 168 170 A S + 0 0 4 213,-2.4 2,-0.3 212,-0.1 -94,-0.1 -0.888 39.9 168.9-118.5 89.1 -7.4 8.2 8.6 169 171 A S - 0 0 29 -2,-0.6 -96,-2.9 -96,-0.3 -133,-0.1 -0.749 47.4-137.6-113.0 149.9 -8.3 4.7 7.4 170 172 A A S S+ 0 0 35 -2,-0.3 -1,-0.1 -98,-0.2 -100,-0.1 0.773 93.5 36.6 -70.4 -26.0 -6.5 1.9 5.6 171 173 A D S S- 0 0 108 -98,-0.1 -98,-0.2 1,-0.1 -2,-0.1 -0.880 99.8 -81.0-128.7 155.7 -9.5 1.3 3.4 172 174 A P - 0 0 101 0, 0.0 -97,-0.1 0, 0.0 -1,-0.1 -0.201 43.5-133.5 -53.7 148.5 -12.3 3.4 1.7 173 175 A I >> - 0 0 27 -99,-0.4 4,-1.2 1,-0.2 3,-1.0 -0.901 10.1-159.5-115.5 107.5 -15.1 4.4 4.0 174 176 A P H 3> S+ 0 0 103 0, 0.0 4,-1.9 0, 0.0 3,-0.5 0.901 93.2 54.2 -56.1 -41.5 -18.6 3.8 2.8 175 177 A A H 3> S+ 0 0 33 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.804 100.0 62.2 -61.5 -30.3 -20.1 6.3 5.2 176 178 A A H <> S+ 0 0 5 -3,-1.0 4,-2.5 1,-0.2 -1,-0.2 0.910 105.5 45.9 -63.2 -40.5 -17.7 9.0 4.1 177 179 A K H X S+ 0 0 134 -4,-1.2 4,-2.7 -3,-0.5 5,-0.3 0.917 110.9 52.7 -68.6 -42.2 -19.2 8.8 0.6 178 180 A I H X S+ 0 0 119 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.956 115.7 40.1 -55.6 -50.7 -22.8 8.9 1.9 179 181 A N H X S+ 0 0 44 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.875 113.6 54.2 -69.9 -37.9 -22.1 12.0 4.0 180 182 A W H X S+ 0 0 25 -4,-2.5 4,-2.7 -5,-0.2 5,-0.2 0.951 110.3 46.3 -58.7 -51.8 -20.0 13.7 1.2 181 183 A D H X S+ 0 0 71 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.900 114.5 48.0 -62.5 -39.2 -22.8 13.3 -1.3 182 184 A R H X S+ 0 0 67 -4,-1.9 4,-2.2 -5,-0.3 -1,-0.2 0.909 112.4 47.9 -64.5 -43.2 -25.4 14.6 1.1 183 185 A D H X S+ 0 0 20 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.868 110.2 52.3 -70.4 -36.4 -23.3 17.6 2.2 184 186 A I H X S+ 0 0 17 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.919 109.1 50.6 -61.8 -45.4 -22.6 18.4 -1.5 185 187 A E H X S+ 0 0 147 -4,-2.1 4,-2.1 -5,-0.2 -2,-0.2 0.908 109.7 51.1 -59.7 -41.7 -26.3 18.3 -2.2 186 188 A Y H X S+ 0 0 51 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.941 112.0 45.7 -60.2 -48.7 -26.9 20.6 0.8 187 189 A M H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.876 109.2 55.0 -66.4 -35.4 -24.3 23.1 -0.5 188 190 A A H X S+ 0 0 44 -4,-2.7 4,-1.0 1,-0.2 -1,-0.2 0.907 109.2 48.8 -59.8 -42.7 -25.7 23.0 -4.0 189 191 A G H >X S+ 0 0 39 -4,-2.1 3,-0.5 -5,-0.2 4,-0.5 0.894 107.0 56.0 -64.7 -38.4 -29.0 23.9 -2.5 190 192 A I H >< S+ 0 0 5 -4,-2.2 3,-1.2 1,-0.2 6,-0.3 0.905 102.9 55.2 -57.8 -42.3 -27.4 26.8 -0.5 191 193 A L H 3< S+ 0 0 4 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.787 113.1 41.9 -64.4 -26.6 -26.1 28.2 -3.8 192 194 A E H << S+ 0 0 85 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.406 91.4 103.8 -96.8 0.5 -29.6 28.3 -5.2 193 195 A N X< - 0 0 50 -3,-1.2 3,-2.0 -4,-0.5 12,-0.1 -0.738 60.4-154.2 -90.7 114.8 -31.2 29.6 -1.9 194 196 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.675 90.3 66.8 -66.8 -15.0 -32.0 33.3 -2.2 195 197 A N T 3 S+ 0 0 132 1,-0.1 2,-1.2 2,-0.0 3,-0.2 0.685 81.3 86.0 -73.8 -16.4 -31.8 33.7 1.6 196 198 A I < + 0 0 11 -3,-2.0 -1,-0.1 -6,-0.3 -46,-0.1 -0.717 45.0 132.2 -95.6 97.7 -28.1 33.0 1.5 197 199 A T + 0 0 80 -2,-1.2 2,-0.2 -48,-0.2 -1,-0.2 0.437 52.3 64.1-125.1 -5.8 -26.5 36.4 0.7 198 200 A T S > S+ 0 0 87 -49,-0.4 4,-1.9 -3,-0.2 3,-0.2 -0.670 82.9 18.2-116.8 172.3 -23.7 36.8 3.3 199 201 A G H > S- 0 0 31 -2,-0.2 4,-2.2 2,-0.2 -51,-0.3 -0.045 109.5 -39.2 69.2-167.7 -20.4 35.0 4.0 200 202 A L H > S+ 0 0 1 -53,-2.6 4,-2.9 -101,-0.2 5,-0.2 0.909 139.9 47.5 -62.2 -45.2 -18.4 32.7 1.7 201 203 A M H > S+ 0 0 0 -53,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.861 109.8 53.2 -71.9 -31.6 -21.5 31.0 0.3 202 204 A G H X S+ 0 0 1 -4,-1.9 4,-1.5 -54,-0.5 -1,-0.2 0.918 112.7 45.5 -62.0 -43.3 -23.3 34.3 -0.3 203 205 A E H X S+ 0 0 61 -4,-2.2 4,-2.6 2,-0.2 3,-0.3 0.949 113.2 47.8 -65.8 -49.4 -20.2 35.5 -2.3 204 206 A L H X S+ 0 0 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216 A S T < S+ 0 0 88 -3,-1.3 -2,-0.1 1,-0.3 -1,-0.1 0.753 81.6 45.8 -63.2 -24.4 -20.0 31.0 -16.2 215 217 A H T 3 S+ 0 0 179 -4,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.362 84.5 107.9-104.8 18.1 -17.8 28.1 -17.0 216 218 A V S < S- 0 0 23 -3,-1.8 2,-0.1 -8,-0.1 -3,-0.1 -0.678 78.1-109.1 -87.0 136.5 -16.8 27.2 -13.4 217 219 A S > - 0 0 62 -2,-0.3 4,-1.8 1,-0.1 3,-0.2 -0.333 4.6-133.0 -73.7 148.5 -18.6 24.0 -12.4 218 220 A D H > S+ 0 0 93 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.863 109.4 60.8 -58.1 -36.5 -21.5 23.8 -10.0 219 221 A E H > S+ 0 0 86 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.911 102.4 49.7 -60.3 -42.8 -19.6 20.9 -8.5 220 222 A L H > S+ 0 0 21 -3,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.941 109.3 51.5 -63.7 -46.1 -16.6 23.1 -7.6 221 223 A F H X S+ 0 0 0 -4,-1.8 4,-1.3 1,-0.2 -1,-0.2 0.922 113.6 43.7 -56.1 -46.0 -18.8 25.8 -6.0 222 224 A A H X S+ 0 0 2 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.902 111.3 55.7 -66.7 -39.4 -20.5 23.2 -3.8 223 225 A T H X S+ 0 0 4 -4,-2.5 4,-2.7 -5,-0.2 5,-0.3 0.868 101.1 57.6 -61.2 -39.3 -17.2 21.5 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