==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 10-FEB-10 2X5L . COMPND 2 MOLECULE: PUTATIVE CYTOCHROME P450 125; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR H.OUELLET,P.M.KELLS,P.R.ORTIZ DE MONTELLANO,L.M.PODUST . 414 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18068.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 287 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 7.7 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 . 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 . 31 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 152 36.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.2 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 2 1 0 0 4 2 1 0 0 1 0 1 0 2 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 3 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 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 20 A P 0 0 69 0, 0.0 2,-1.5 0, 0.0 26,-0.1 0.000 360.0 360.0 360.0 159.4 10.5 1.7 71.2 2 21 A N + 0 0 140 24,-0.1 24,-0.1 21,-0.0 25,-0.1 -0.647 360.0 130.1 -83.0 85.0 7.2 2.4 69.6 3 22 A L - 0 0 26 -2,-1.5 3,-0.1 23,-0.1 4,-0.0 -0.960 63.7 -95.2-135.6 147.9 7.5 -0.0 66.7 4 23 A P > - 0 0 74 0, 0.0 3,-2.1 0, 0.0 2,-0.0 -0.299 53.0 -91.6 -59.3 147.9 4.9 -2.7 65.4 5 24 A P T 3 S+ 0 0 140 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.350 113.4 20.1 -68.7 136.7 5.5 -6.1 66.7 6 25 A G T 3 S+ 0 0 65 1,-0.3 33,-0.2 -3,-0.1 30,-0.0 0.401 83.9 163.4 93.5 -3.9 7.7 -8.1 64.3 7 26 A F < - 0 0 24 -3,-2.1 2,-0.5 1,-0.1 -1,-0.3 -0.270 17.9-167.2 -59.5 134.0 9.1 -5.0 62.7 8 27 A D > - 0 0 15 1,-0.1 3,-2.2 28,-0.0 6,-0.2 -0.952 17.4-157.1-127.6 115.6 12.3 -5.8 60.7 9 28 A F T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.3 -2,-0.1 0.569 96.7 54.3 -68.0 -10.4 14.6 -3.0 59.5 10 29 A T T 3 S+ 0 0 0 69,-0.1 -1,-0.3 4,-0.0 286,-0.0 0.287 76.3 128.9 -97.0 7.7 16.0 -5.2 56.8 11 30 A D X> - 0 0 55 -3,-2.2 3,-1.5 1,-0.2 4,-1.1 -0.457 49.7-154.9 -70.8 115.2 12.6 -6.1 55.4 12 31 A P H 3> S+ 0 0 4 0, 0.0 4,-2.0 0, 0.0 381,-0.4 0.792 91.1 69.6 -64.6 -22.5 12.7 -5.5 51.6 13 32 A A H 34 S+ 0 0 42 1,-0.2 4,-0.3 2,-0.2 5,-0.1 0.817 98.6 50.9 -63.9 -26.8 8.9 -5.0 51.6 14 33 A I H X> S+ 0 0 14 -3,-1.5 4,-2.4 -6,-0.2 3,-1.9 0.977 110.9 46.0 -66.7 -56.4 9.5 -1.8 53.5 15 34 A Y H 3< S+ 0 0 0 -4,-1.1 -2,-0.2 1,-0.3 -1,-0.1 0.719 99.9 66.5 -69.8 -24.9 12.1 -0.4 51.1 16 35 A A T 3< S+ 0 0 35 -4,-2.0 374,-0.5 1,-0.2 -1,-0.3 0.747 119.8 25.7 -62.5 -20.9 10.0 -1.3 48.0 17 36 A E T <4 S- 0 0 147 -3,-1.9 2,-0.3 1,-0.3 -2,-0.2 0.762 130.5 -28.1-107.3 -36.9 7.6 1.4 49.4 18 37 A R < - 0 0 80 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.0 -0.985 58.2 -91.4-168.9 165.0 9.7 3.8 51.5 19 38 A L - 0 0 32 -2,-0.3 2,-2.2 -3,-0.1 3,-0.3 -0.870 43.0-126.2 -92.1 130.6 12.7 4.5 53.7 20 39 A P > + 0 0 0 0, 0.0 4,-2.2 0, 0.0 5,-0.2 -0.366 52.5 152.5 -77.7 61.6 11.6 3.9 57.4 21 40 A V H > + 0 0 53 -2,-2.2 4,-2.4 1,-0.2 5,-0.2 0.888 67.7 49.4 -63.0 -46.9 12.7 7.3 58.5 22 41 A A H > S+ 0 0 71 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.909 111.1 49.9 -61.5 -41.5 10.2 7.6 61.4 23 42 A E H > S+ 0 0 32 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.878 110.4 49.3 -69.1 -38.3 11.1 4.2 62.8 24 43 A F H X S+ 0 0 1 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.932 111.1 50.9 -60.8 -45.3 14.9 5.0 62.7 25 44 A A H X S+ 0 0 30 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.889 107.0 54.5 -58.4 -39.4 14.3 8.2 64.5 26 45 A E H X S+ 0 0 55 -4,-2.2 4,-2.9 1,-0.2 5,-0.5 0.922 110.2 46.1 -63.8 -43.8 12.3 6.3 67.1 27 46 A L H X S+ 0 0 0 -4,-2.1 4,-2.1 3,-0.2 -2,-0.2 0.926 108.8 54.1 -65.9 -39.6 15.2 4.0 67.8 28 47 A R H < S+ 0 0 15 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.912 118.8 36.3 -58.4 -38.3 17.8 6.8 67.9 29 48 A S H < S+ 0 0 104 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.889 134.4 20.9 -74.7 -44.2 15.6 8.5 70.6 30 49 A A H < S+ 0 0 56 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.729 139.2 4.8-106.1 -28.1 14.3 5.4 72.5 31 50 A A < + 0 0 17 -4,-2.1 -1,-0.2 -5,-0.5 -2,-0.1 -0.465 58.9 179.5-161.0 75.9 16.6 2.4 71.8 32 51 A P S S+ 0 0 52 0, 0.0 23,-1.6 0, 0.0 2,-0.5 0.750 85.2 37.5 -70.7 -22.9 19.7 3.4 69.8 33 52 A I E S+A 54 0A 16 21,-0.2 2,-0.4 -6,-0.1 21,-0.2 -0.982 87.1 171.9-120.0 120.6 21.1 -0.1 69.8 34 53 A W E -A 53 0A 55 19,-1.8 19,-3.3 -2,-0.5 2,-0.7 -0.974 37.9-119.5-138.9 131.5 18.1 -2.5 69.6 35 54 A W E -A 52 0A 91 -2,-0.4 2,-1.1 17,-0.2 17,-0.2 -0.668 23.8-160.9 -77.5 116.8 17.7 -6.2 69.1 36 55 A N E -A 51 0A 0 15,-3.2 15,-1.1 -2,-0.7 -1,-0.1 -0.759 14.8-155.5 -97.9 84.5 15.7 -6.7 65.9 37 56 A G E -A 50 0A 35 -2,-1.1 2,-0.4 13,-0.2 13,-0.3 -0.262 2.2-152.0 -60.9 151.1 14.4 -10.4 66.3 38 57 A Q - 0 0 17 11,-2.5 5,-0.1 -30,-0.1 3,-0.1 -0.993 14.6-122.4-127.1 133.9 13.6 -12.3 63.1 39 58 A D > - 0 0 102 -2,-0.4 3,-2.3 3,-0.2 10,-0.1 -0.248 46.9 -73.1 -69.6 157.7 11.0 -15.1 63.0 40 59 A P T 3 S+ 0 0 125 0, 0.0 -1,-0.2 0, 0.0 7,-0.0 -0.247 122.0 12.7 -45.1 128.1 11.8 -18.7 61.9 41 60 A G T 3 S+ 0 0 55 -3,-0.1 3,-0.2 1,-0.1 4,-0.1 0.256 110.2 88.4 90.8 -16.5 12.4 -18.8 58.2 42 61 A K < + 0 0 120 -3,-2.3 -3,-0.2 1,-0.2 -1,-0.1 -0.244 46.2 112.0-119.2 46.9 12.6 -15.0 57.8 43 62 A G S > S- 0 0 9 40,-0.3 3,-1.5 -5,-0.1 -1,-0.2 0.300 83.7-116.0-101.5 6.8 16.3 -14.2 58.4 44 63 A G T 3 S- 0 0 0 1,-0.2 37,-1.9 -3,-0.2 39,-0.2 0.778 87.5 -42.5 60.2 24.9 17.3 -13.0 54.9 45 64 A G T 3 S+ 0 0 5 38,-0.5 2,-0.5 1,-0.3 -1,-0.2 0.253 121.7 106.2 104.6 -10.4 19.6 -16.1 54.8 46 65 A F < - 0 0 7 -3,-1.5 3,-0.4 33,-0.1 -1,-0.3 -0.930 50.6-165.1-106.5 130.4 20.9 -15.8 58.4 47 66 A H + 0 0 158 -2,-0.5 -1,-0.1 1,-0.2 -3,-0.0 -0.130 59.8 102.2-110.8 41.7 19.5 -18.4 60.8 48 67 A D S S- 0 0 69 -5,-0.1 -1,-0.2 2,-0.1 269,-0.0 0.445 91.7-110.9-109.5 -1.0 20.5 -16.8 64.1 49 68 A G S S- 0 0 39 -3,-0.4 -11,-2.5 -10,-0.1 2,-0.3 0.455 76.1 -33.7 86.4 2.4 17.1 -15.3 65.1 50 69 A G E -A 37 0A 0 -13,-0.3 267,-0.4 -7,-0.1 2,-0.3 -0.913 56.3-116.2 145.2-171.9 18.0 -11.6 64.6 51 70 A F E -A 36 0A 0 -15,-1.1 -15,-3.2 -2,-0.3 2,-0.6 -0.961 33.9 -90.9-156.1 163.1 20.7 -8.9 64.8 52 71 A W E -Ab 35 318A 38 265,-2.6 267,-3.2 -2,-0.3 2,-0.6 -0.779 35.9-139.9 -83.3 119.2 21.5 -5.7 66.6 53 72 A A E -Ab 34 319A 0 -19,-3.3 -19,-1.8 -2,-0.6 2,-0.6 -0.745 15.6-158.2 -76.7 120.5 20.1 -2.6 64.8 54 73 A I E +Ab 33 320A 0 265,-2.8 267,-2.5 -2,-0.6 271,-0.2 -0.943 23.3 161.8-104.8 119.3 22.8 0.2 65.0 55 74 A T + 0 0 0 -23,-1.6 2,-0.4 -2,-0.6 -1,-0.1 0.588 42.7 83.3-118.6 -13.9 21.3 3.6 64.5 56 75 A K S > S- 0 0 27 -24,-0.4 4,-2.2 1,-0.1 3,-0.4 -0.755 70.5-132.8-101.4 140.8 23.7 6.2 65.9 57 76 A L H > S+ 0 0 3 -2,-0.4 4,-3.0 268,-0.3 5,-0.2 0.882 104.5 54.2 -57.1 -43.5 26.6 7.6 63.9 58 77 A N H > S+ 0 0 92 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.860 109.5 48.0 -63.3 -32.8 29.2 7.2 66.7 59 78 A D H > S+ 0 0 9 -3,-0.4 4,-2.5 2,-0.2 5,-0.2 0.884 109.5 53.0 -73.3 -39.6 28.3 3.5 67.1 60 79 A V H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.948 112.3 46.9 -58.2 -45.4 28.6 3.0 63.3 61 80 A K H X S+ 0 0 50 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.901 110.8 51.2 -62.2 -41.5 32.1 4.6 63.6 62 81 A E H X S+ 0 0 43 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.941 112.6 44.9 -62.5 -46.0 33.1 2.5 66.6 63 82 A I H < S+ 0 0 0 -4,-2.5 7,-0.3 1,-0.2 -1,-0.2 0.908 113.7 51.2 -59.9 -46.7 32.1 -0.8 64.8 64 83 A S H < S+ 0 0 5 -4,-2.5 291,-0.6 -5,-0.2 3,-0.4 0.882 112.5 45.1 -61.4 -40.7 33.8 0.3 61.6 65 84 A R H < S+ 0 0 116 -4,-2.5 2,-1.3 1,-0.2 3,-0.3 0.859 105.2 62.5 -69.5 -38.9 37.1 1.2 63.4 66 85 A H >X + 0 0 57 -4,-2.2 4,-2.8 -5,-0.2 3,-1.6 -0.364 57.1 144.9 -91.7 61.5 37.1 -2.0 65.5 67 86 A S T 34 + 0 0 41 -2,-1.3 -1,-0.2 -3,-0.4 5,-0.2 0.681 63.1 73.7 -72.8 -18.4 37.4 -4.4 62.6 68 87 A D T 34 S+ 0 0 117 -3,-0.3 -1,-0.3 1,-0.1 3,-0.1 0.767 115.5 22.4 -60.8 -25.8 39.6 -6.6 64.8 69 88 A V T <4 S+ 0 0 2 -3,-1.6 233,-2.8 1,-0.2 2,-1.0 0.740 119.2 61.1-102.1 -41.0 36.3 -7.5 66.6 70 89 A F E < S-C 301 0A 0 -4,-2.8 231,-0.2 -7,-0.3 2,-0.2 -0.767 78.8-158.1-103.5 98.7 33.6 -6.7 64.0 71 90 A S E -C 300 0A 0 229,-2.8 229,-2.0 -2,-1.0 4,-0.3 -0.487 26.5-170.6 -84.3 139.3 34.3 -9.0 61.1 72 91 A S S > S+ 0 0 1 -2,-0.2 4,-0.9 227,-0.2 3,-0.2 0.793 88.8 55.2 -85.1 -33.5 33.2 -8.6 57.4 73 92 A Y T 4 S+ 0 0 97 1,-0.2 3,-0.1 2,-0.2 21,-0.1 0.860 91.1 70.2 -68.7 -37.4 34.3 -12.1 56.5 74 93 A E T 4 S- 0 0 84 1,-0.3 -1,-0.2 226,-0.2 -2,-0.1 0.878 128.7 -5.3 -60.8 -42.0 32.4 -14.2 59.0 75 94 A N T 4 S- 0 0 23 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.2 0.218 104.5-113.8-128.1 17.9 28.9 -13.6 57.6 76 95 A G < - 0 0 2 -4,-0.9 -1,-0.3 23,-0.2 -3,-0.1 -0.019 30.8 -90.2 63.2 178.2 29.7 -11.1 54.8 77 96 A V S S+ 0 0 0 220,-0.1 221,-2.8 -3,-0.1 -1,-0.1 0.609 94.7 96.4-103.2 -15.9 28.4 -7.6 54.9 78 97 A I - 0 0 25 219,-0.2 219,-0.1 1,-0.1 3,-0.1 -0.657 56.4-162.7 -76.4 125.6 25.1 -7.8 53.1 79 98 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 -33,-0.1 0.440 67.2 41.6 -93.3 6.1 22.4 -8.1 55.8 80 99 A R + 0 0 19 -35,-0.1 314,-0.2 -69,-0.0 2,-0.2 -0.895 52.6 152.8-159.6 122.5 19.6 -9.5 53.6 81 100 A F - 0 0 37 -37,-1.9 -35,-0.1 -2,-0.3 104,-0.0 -0.726 65.6 -55.2-122.5 179.8 19.2 -12.0 50.8 82 101 A K > - 0 0 126 -2,-0.2 3,-2.2 1,-0.1 -1,-0.1 -0.322 61.3-115.5 -52.4 142.5 16.2 -14.1 49.7 83 102 A N T 3 S+ 0 0 54 1,-0.3 -38,-0.5 -39,-0.2 -40,-0.3 0.766 112.0 48.2 -60.7 -30.0 15.2 -16.0 52.9 84 103 A D T 3 S+ 0 0 122 -40,-0.1 -1,-0.3 -42,-0.1 -2,-0.1 0.251 78.0 142.5 -98.0 9.7 16.0 -19.4 51.5 85 104 A I < - 0 0 34 -3,-2.2 2,-0.2 1,-0.1 -4,-0.1 -0.243 56.6-112.6 -46.7 136.8 19.4 -18.6 50.1 86 105 A A >> - 0 0 44 1,-0.1 3,-1.2 4,-0.0 4,-0.9 -0.489 20.4-122.8 -69.7 145.9 22.0 -21.4 50.4 87 106 A R H >> S+ 0 0 92 1,-0.3 4,-2.5 2,-0.2 3,-1.0 0.860 110.2 61.5 -60.3 -36.6 24.8 -20.7 52.9 88 107 A E H 3> S+ 0 0 144 1,-0.3 4,-1.5 2,-0.2 -1,-0.3 0.843 99.3 56.8 -61.2 -29.3 27.5 -21.3 50.2 89 108 A D H <4 S+ 0 0 44 -3,-1.2 -1,-0.3 2,-0.2 4,-0.2 0.740 108.1 46.9 -76.3 -24.4 26.0 -18.4 48.2 90 109 A I H X< S+ 0 0 1 -3,-1.0 3,-1.5 -4,-0.9 -2,-0.2 0.883 113.0 49.9 -73.5 -46.3 26.5 -16.1 51.2 91 110 A E H >< S+ 0 0 72 -4,-2.5 3,-1.9 1,-0.3 -2,-0.2 0.732 92.9 72.7 -68.4 -21.4 30.1 -17.4 51.6 92 111 A V G >< S+ 0 0 77 -4,-1.5 3,-1.8 1,-0.3 -1,-0.3 0.764 82.5 74.4 -67.0 -17.6 31.0 -16.9 47.9 93 112 A Q G X S+ 0 0 25 -3,-1.5 3,-2.0 1,-0.3 6,-0.4 0.750 77.4 77.2 -59.3 -25.2 31.1 -13.2 48.8 94 113 A R G < S+ 0 0 45 -3,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.598 75.7 75.5 -64.2 -10.2 34.4 -13.8 50.6 95 114 A F G < S+ 0 0 114 -3,-1.8 2,-0.3 -4,-0.1 -1,-0.3 0.628 87.9 70.4 -76.4 -13.1 36.1 -13.9 47.3 96 115 A V S X S- 0 0 18 -3,-2.0 3,-2.1 -4,-0.1 146,-0.1 -0.801 90.3-118.0-108.9 151.9 35.9 -10.1 47.0 97 116 A M G > S+ 0 0 12 -2,-0.3 3,-1.8 1,-0.3 12,-0.1 0.786 108.8 67.7 -55.2 -33.7 37.9 -7.6 49.2 98 117 A L G 3 S+ 0 0 51 1,-0.3 -1,-0.3 -5,-0.1 -4,-0.1 0.795 105.4 43.4 -56.5 -31.0 34.7 -6.1 50.7 99 118 A N G < S+ 0 0 4 -3,-2.1 2,-0.3 -6,-0.4 -1,-0.3 -0.003 97.0 98.3-111.8 27.6 34.1 -9.4 52.5 100 119 A M < - 0 0 25 -3,-1.8 2,-0.3 -5,-0.1 -28,-0.2 -0.797 56.7-147.5-110.6 153.7 37.6 -10.1 53.7 101 120 A D >> - 0 0 31 -2,-0.3 4,-2.5 -29,-0.1 3,-0.6 -0.768 41.0 -50.7-110.4 164.0 39.3 -9.5 57.1 102 121 A A T 34 S+ 0 0 70 1,-0.3 -1,-0.1 -2,-0.3 253,-0.0 -0.418 114.6 31.3 -60.8 148.1 42.9 -8.6 57.9 103 122 A P T 3> S+ 0 0 97 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 -0.995 129.5 39.5 -83.9 -11.4 45.5 -9.8 57.1 104 123 A H H <> S+ 0 0 142 -3,-0.6 4,-2.1 1,-0.2 -2,-0.3 0.943 119.0 48.9 -64.2 -41.9 44.1 -10.9 53.8 105 124 A H H X S+ 0 0 6 -4,-2.5 4,-3.2 1,-0.2 5,-0.3 0.893 106.9 57.7 -59.4 -43.4 42.1 -7.7 53.4 106 125 A T H > S+ 0 0 81 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.917 107.8 45.2 -59.3 -44.4 45.2 -5.6 54.3 107 126 A R H X S+ 0 0 78 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.945 116.5 44.7 -65.3 -49.3 47.3 -7.0 51.4 108 127 A L H X S+ 0 0 13 -4,-2.1 4,-3.3 1,-0.2 5,-0.3 0.911 111.1 53.0 -65.3 -38.6 44.6 -6.7 48.8 109 128 A R H X S+ 0 0 53 -4,-3.2 4,-2.0 1,-0.2 -1,-0.2 0.893 107.4 52.1 -64.7 -38.0 43.6 -3.2 49.8 110 129 A K H < S+ 0 0 142 -4,-1.9 4,-0.4 -5,-0.3 -1,-0.2 0.912 114.9 41.9 -63.9 -41.5 47.2 -2.0 49.5 111 130 A I H >< S+ 0 0 2 -4,-1.9 3,-1.9 1,-0.2 4,-0.2 0.950 114.4 49.6 -68.9 -49.5 47.4 -3.4 46.0 112 131 A I H >< S+ 0 0 4 -4,-3.3 3,-2.4 1,-0.3 4,-0.2 0.808 95.3 74.8 -62.9 -27.6 43.9 -2.2 44.9 113 132 A S G >< S+ 0 0 47 -4,-2.0 3,-1.9 1,-0.3 -1,-0.3 0.763 79.9 73.6 -53.8 -25.3 44.8 1.3 46.3 114 133 A R G X S+ 0 0 29 -3,-1.9 3,-0.6 -4,-0.4 -1,-0.3 0.803 94.2 52.7 -61.3 -30.4 47.1 1.7 43.1 115 134 A G G < S+ 0 0 0 -3,-2.4 -1,-0.3 -4,-0.2 -2,-0.2 0.489 109.3 48.2 -79.4 -5.9 43.8 2.1 41.1 116 135 A F G < S+ 0 0 31 -3,-1.9 -1,-0.2 -4,-0.2 -2,-0.2 0.080 73.8 130.3-128.4 23.6 42.4 4.9 43.3 117 136 A T S <> S- 0 0 54 -3,-0.6 4,-2.3 -4,-0.2 5,-0.3 -0.281 74.6-106.0 -67.0 158.8 45.3 7.3 43.7 118 137 A P H > S+ 0 0 112 0, 0.0 4,-2.8 0, 0.0 5,-0.1 0.889 123.7 49.4 -53.0 -36.9 44.4 11.0 43.0 119 138 A R H > S+ 0 0 149 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.899 108.8 50.6 -68.7 -45.2 46.4 10.7 39.7 120 139 A A H 4 S+ 0 0 7 2,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.915 119.3 36.6 -56.9 -44.0 44.6 7.5 38.7 121 140 A V H >< S+ 0 0 12 -4,-2.3 3,-1.7 1,-0.2 4,-0.3 0.900 113.0 57.9 -77.6 -43.6 41.2 9.0 39.3 122 141 A G H >< S+ 0 0 24 -4,-2.8 3,-1.7 -5,-0.3 4,-0.4 0.843 96.4 65.0 -50.8 -42.0 42.2 12.5 38.0 123 142 A R T 3< S+ 0 0 119 -4,-2.2 4,-0.4 1,-0.3 3,-0.3 0.780 98.8 54.7 -56.2 -24.0 43.2 10.9 34.7 124 143 A L T <> S+ 0 0 11 -3,-1.7 4,-2.3 -4,-0.4 -1,-0.3 0.541 81.2 93.2 -87.1 -8.7 39.5 10.0 34.1 125 144 A H H <> S+ 0 0 59 -3,-1.7 4,-2.4 -4,-0.3 5,-0.2 0.904 84.1 45.9 -52.9 -53.5 38.2 13.5 34.6 126 145 A D H > S+ 0 0 118 -4,-0.4 4,-2.4 -3,-0.3 -1,-0.2 0.917 114.2 45.8 -65.8 -41.8 38.2 14.7 30.9 127 146 A E H > S+ 0 0 70 -4,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.912 115.7 47.6 -67.2 -38.0 36.6 11.6 29.4 128 147 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.848 110.0 50.9 -71.4 -33.1 34.0 11.5 32.1 129 148 A Q H X S+ 0 0 84 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.950 112.1 48.4 -69.7 -40.4 33.2 15.2 31.8 130 149 A E H X S+ 0 0 137 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.936 114.4 46.0 -61.1 -44.6 32.8 14.7 27.9 131 150 A R H X S+ 0 0 43 -4,-2.5 4,-3.0 2,-0.2 -1,-0.2 0.899 109.7 53.8 -67.7 -40.7 30.5 11.7 28.5 132 151 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.910 110.0 48.6 -59.8 -42.4 28.4 13.5 31.2 133 152 A Q H X S+ 0 0 57 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.915 111.9 47.8 -66.1 -41.1 27.8 16.3 28.8 134 153 A K H X S+ 0 0 127 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.906 111.3 52.1 -64.4 -43.8 26.8 13.9 26.0 135 154 A I H X S+ 0 0 4 -4,-3.0 4,-2.1 2,-0.2 -2,-0.2 0.929 113.2 43.1 -54.9 -50.9 24.5 12.0 28.4 136 155 A A H X S+ 0 0 0 -4,-2.3 4,-3.0 1,-0.2 5,-0.2 0.924 113.0 51.6 -71.8 -40.1 22.7 15.2 29.5 137 156 A A H X S+ 0 0 37 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.927 111.0 47.5 -58.9 -44.5 22.4 16.6 26.1 138 157 A E H X S+ 0 0 119 -4,-2.5 4,-0.8 1,-0.2 -1,-0.2 0.871 113.2 48.7 -64.9 -40.6 20.9 13.4 24.7 139 158 A A H >X S+ 0 0 3 -4,-2.1 3,-1.2 -5,-0.2 4,-0.6 0.950 109.7 51.6 -64.7 -45.6 18.4 13.2 27.6 140 159 A A H >< S+ 0 0 29 -4,-3.0 3,-1.5 1,-0.3 -2,-0.2 0.903 106.9 54.8 -56.9 -38.5 17.4 16.9 27.1 141 160 A A H 3< S+ 0 0 91 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.700 99.5 60.7 -70.6 -21.5 16.8 16.2 23.4 142 161 A A H << S- 0 0 54 -3,-1.2 2,-1.8 -4,-0.8 -1,-0.3 0.625 96.0-148.1 -76.9 -15.3 14.4 13.3 24.3 143 162 A G << + 0 0 21 -3,-1.5 263,-1.5 -4,-0.6 264,-1.1 -0.283 67.4 8.0 77.6 -53.1 12.2 15.9 26.2 144 163 A S E S+E 405 0B 43 -2,-1.8 2,-0.3 261,-0.3 261,-0.2 -0.980 77.7 114.3-149.9 164.5 11.0 13.6 28.8 145 164 A G E -E 404 0B 7 259,-2.4 259,-2.7 -2,-0.3 2,-0.8 -0.987 67.7 -31.0 163.0-167.2 11.7 10.0 29.9 146 165 A D E > -E 403 0B 18 -2,-0.3 4,-3.2 257,-0.2 5,-0.3 -0.662 45.1-161.4 -85.1 106.1 13.1 7.8 32.7 147 166 A F H >>S+ 0 0 0 255,-2.8 4,-2.9 -2,-0.8 5,-2.1 0.838 88.2 59.0 -53.7 -35.0 15.8 9.8 34.5 148 167 A V H 4>S+ 0 0 3 254,-0.3 5,-2.3 3,-0.2 4,-0.2 0.978 115.5 32.9 -65.3 -46.7 17.3 6.7 36.0 149 168 A E H 45S+ 0 0 130 1,-0.2 5,-0.3 3,-0.2 -2,-0.2 0.914 126.9 40.7 -71.8 -44.2 17.9 5.1 32.5 150 169 A Q H <5S+ 0 0 58 -4,-3.2 -3,-0.2 3,-0.1 -11,-0.2 0.734 134.0 9.0 -86.4 -22.8 18.6 8.3 30.7 151 170 A V T <5S+ 0 0 0 -4,-2.9 4,-0.5 -5,-0.3 -3,-0.2 0.700 126.7 42.8-123.1 -39.3 20.8 10.3 33.2 152 171 A S T S+ 0 0 68 -5,-0.3 4,-2.6 1,-0.2 5,-0.2 0.881 97.6 56.4 -75.3 -45.4 25.5 5.5 32.3 155 174 A L H > S+ 0 0 0 -4,-0.5 4,-2.3 1,-0.2 -1,-0.2 0.914 105.3 51.0 -61.1 -42.0 28.2 7.6 33.9 156 175 A P H > S+ 0 0 1 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.920 113.0 48.0 -59.7 -37.2 29.0 5.3 36.9 157 176 A L H X S+ 0 0 6 -4,-1.0 4,-2.6 1,-0.2 -2,-0.2 0.895 110.5 51.3 -69.0 -42.2 29.4 2.4 34.4 158 177 A Q H X S+ 0 0 6 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.821 106.1 55.7 -63.2 -29.6 31.7 4.6 32.2 159 178 A A H X S+ 0 0 4 -4,-2.3 4,-2.6 -5,-0.2 -2,-0.2 0.935 109.3 45.4 -66.1 -43.0 33.8 5.4 35.2 160 179 A I H X S+ 0 0 10 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.920 115.0 48.6 -63.1 -48.6 34.4 1.6 35.9 161 180 A A H X>S+ 0 0 0 -4,-2.6 5,-2.4 1,-0.2 4,-0.5 0.919 113.0 47.1 -62.5 -38.4 35.1 1.1 32.1 162 181 A G H ><5S+ 0 0 11 -4,-2.5 3,-0.9 1,-0.2 -1,-0.2 0.913 110.6 52.0 -66.3 -44.7 37.5 4.0 32.0 163 182 A L H 3<5S+ 0 0 7 -4,-2.6 57,-0.3 1,-0.2 58,-0.3 0.904 116.6 39.2 -54.7 -44.5 39.3 2.9 35.1 164 183 A L H 3<5S- 0 0 5 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.411 107.9-124.2 -90.7 2.4 39.8 -0.6 33.7 165 184 A G T <<5 - 0 0 48 -3,-0.9 -3,-0.2 -4,-0.5 -4,-0.1 0.872 40.5-177.5 51.9 48.2 40.5 0.6 30.2 166 185 A V < - 0 0 2 -5,-2.4 -1,-0.2 -6,-0.2 5,-0.1 -0.546 32.3-109.4 -77.1 124.0 37.8 -1.5 28.7 167 186 A P >> - 0 0 49 0, 0.0 3,-2.2 0, 0.0 4,-0.5 -0.201 26.1-116.5 -52.5 145.3 37.7 -1.1 24.9 168 187 A Q G >4 S+ 0 0 106 1,-0.3 3,-1.4 2,-0.2 4,-0.5 0.867 113.2 56.6 -50.7 -40.4 34.7 0.9 23.6 169 188 A E G 34 S+ 0 0 154 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.601 106.8 50.1 -74.7 -8.0 33.4 -2.1 21.7 170 189 A D G <> S+ 0 0 32 -3,-2.2 4,-2.2 2,-0.1 -1,-0.3 0.437 86.5 87.8-102.8 -5.1 33.3 -4.3 24.8 171 190 A R H S+ 0 0 54 -4,-0.5 4,-2.2 1,-0.2 -1,-0.2 0.946 112.3 41.9 -65.2 -44.8 27.9 -2.8 26.1 173 192 A K H > S+ 0 0 98 -4,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.910 114.5 51.7 -65.6 -41.7 28.5 -6.3 27.1 174 193 A L H X S+ 0 0 3 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.920 112.7 46.2 -57.9 -44.5 30.5 -5.3 30.3 175 194 A F H X S+ 0 0 26 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.874 110.1 54.1 -68.8 -41.2 27.5 -3.0 31.3 176 195 A H H X S+ 0 0 103 -4,-2.2 4,-0.8 -5,-0.3 -2,-0.2 0.952 112.2 44.0 -54.3 -46.9 25.0 -5.8 30.6 177 196 A W H >< S+ 0 0 22 -4,-2.7 3,-1.0 1,-0.2 4,-0.4 0.939 113.9 50.0 -65.8 -46.3 26.9 -8.2 32.9 178 197 A S H >< S+ 0 0 1 -4,-2.6 3,-1.4 1,-0.2 4,-0.4 0.865 105.4 56.5 -59.6 -37.1 27.3 -5.5 35.6 179 198 A N H 3< S+ 0 0 62 -4,-2.3 -1,-0.2 1,-0.3 3,-0.2 0.673 106.0 52.4 -76.8 -12.5 23.6 -4.6 35.5 180 199 A E T << S+ 0 0 43 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.505 97.1 71.5 -92.3 -2.1 22.7 -8.2 36.3 181 200 A M < + 0 0 17 -3,-1.4 2,-1.0 -4,-0.4 -2,-0.1 0.543 68.9 79.9 -99.7 -9.9 25.0 -8.6 39.3 182 201 A T S S- 0 0 8 -4,-0.4 -1,-0.1 -3,-0.2 2,-0.1 -0.888 80.3-141.6 -96.4 102.5 23.6 -6.6 42.2 183 202 A G + 0 0 40 -2,-1.0 2,-0.3 2,-0.1 -2,-0.1 -0.352 29.0 166.0 -67.9 148.8 21.0 -9.0 43.4 184 203 A N - 0 0 46 5,-0.1 209,-0.2 2,-0.1 -102,-0.1 -0.963 43.8-123.5-153.3 168.1 17.6 -7.9 44.6 185 204 A E + 0 0 62 207,-1.5 208,-0.1 -2,-0.3 5,-0.1 0.120 62.1 136.5-103.8 29.3 14.3 -9.4 45.3 186 205 A D > - 0 0 5 206,-0.2 3,-2.3 1,-0.2 4,-0.2 -0.575 55.3-139.9 -88.3 130.9 12.4 -7.1 43.0 187 206 A P G > S+ 0 0 99 0, 0.0 3,-1.1 0, 0.0 4,-0.2 0.792 100.8 66.7 -61.1 -21.1 9.8 -8.8 40.8 188 207 A E G 3 S+ 0 0 71 1,-0.2 3,-0.2 2,-0.1 -2,-0.0 0.816 111.8 33.1 -67.5 -22.3 10.8 -6.6 37.9 189 208 A Y G X S+ 0 0 63 -3,-2.3 3,-1.8 1,-0.1 -1,-0.2 0.145 80.3 118.2-119.7 22.9 14.2 -8.4 37.8 190 209 A A T < S+ 0 0 84 -3,-1.1 -1,-0.1 1,-0.3 -2,-0.1 0.680 72.4 58.0 -70.6 -14.7 13.1 -11.9 38.9 191 210 A H T 3 S+ 0 0 151 -3,-0.2 2,-0.3 -4,-0.2 -1,-0.3 0.495 85.3 100.1 -91.7 -8.0 14.3 -13.4 35.6 192 211 A I < - 0 0 43 -3,-1.8 -3,-0.0 1,-0.0 -12,-0.0 -0.630 56.3-158.0 -83.4 139.2 17.9 -12.3 36.0 193 212 A D >> - 0 0 87 -2,-0.3 4,-1.2 1,-0.1 3,-0.6 -0.906 3.5-168.0-114.8 99.2 20.7 -14.7 37.3 194 213 A P H 3> S+ 0 0 46 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.877 80.5 67.9 -49.1 -39.7 23.7 -12.9 38.7 195 214 A K H 3> S+ 0 0 123 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.873 101.1 44.4 -58.5 -42.0 25.8 -16.1 38.8 196 215 A A H <> S+ 0 0 53 -3,-0.6 4,-2.0 2,-0.2 -1,-0.2 0.937 115.3 47.1 -68.6 -43.6 26.1 -16.5 35.0 197 216 A S H X S+ 0 0 4 -4,-1.2 4,-2.6 1,-0.2 5,-0.2 0.909 111.6 53.5 -60.5 -38.1 26.8 -12.8 34.4 198 217 A S H X S+ 0 0 33 -4,-2.9 4,-2.5 1,-0.2 5,-0.2 0.930 107.5 49.3 -65.7 -42.2 29.4 -12.9 37.2 199 218 A A H X S+ 0 0 63 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.892 111.1 50.3 -67.4 -33.2 31.2 -15.8 35.6 200 219 A E H X S+ 0 0 108 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.931 111.9 47.5 -68.9 -42.8 31.3 -14.1 32.2 201 220 A L H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.923 110.8 50.5 -64.2 -42.2 32.7 -10.9 33.7 202 221 A I H X S+ 0 0 31 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.921 111.4 48.9 -64.2 -39.8 35.4 -12.7 35.7 203 222 A G H X S+ 0 0 29 -4,-2.0 4,-1.9 -5,-0.2 -1,-0.2 0.921 111.8 48.9 -66.1 -37.5 36.5 -14.6 32.6 204 223 A Y H X S+ 0 0 35 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.941 112.6 48.3 -65.5 -43.2 36.7 -11.4 30.6 205 224 A A H X S+ 0 0 1 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.906 108.7 52.9 -63.6 -40.8 38.7 -9.7 33.4 206 225 A M H X S+ 0 0 64 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.883 107.6 51.7 -65.5 -34.3 41.1 -12.6 33.7 207 226 A K H X S+ 0 0 128 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.901 108.4 52.2 -68.2 -35.0 41.8 -12.5 30.0 208 227 A M H X S+ 0 0 16 -4,-2.0 4,-2.7 1,-0.2 5,-0.2 0.931 108.2 50.6 -67.1 -41.0 42.5 -8.8 30.3 209 228 A A H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.905 109.7 50.4 -60.7 -43.7 45.0 -9.5 33.1 210 229 A E H X S+ 0 0 107 -4,-2.0 4,-1.1 1,-0.2 -1,-0.2 0.923 113.6 46.1 -60.4 -42.7 46.8 -12.1 31.0 211 230 A E H X S+ 0 0 129 -4,-2.2 4,-1.7 1,-0.2 3,-0.2 0.894 110.2 50.9 -69.9 -42.3 47.1 -9.7 28.1 212 231 A K H < S+ 0 0 52 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.848 104.6 57.8 -68.9 -30.5 48.3 -6.7 30.1 213 232 A A H < S+ 0 0 56 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.878 111.2 44.7 -64.6 -32.8 51.0 -8.8 31.8 214 233 A K H < S+ 0 0 137 -4,-1.1 -2,-0.2 1,-0.2 -1,-0.2 0.775 127.6 27.4 -78.4 -27.7 52.3 -9.5 28.3 215 234 A N S < S- 0 0 123 -4,-1.7 -1,-0.2 -5,-0.1 -2,-0.1 -0.610 84.1-165.1-135.7 73.1 52.0 -6.0 27.1 216 235 A P - 0 0 61 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 -0.255 10.5-180.0 -65.3 146.0 52.3 -3.6 30.0 217 236 A A - 0 0 46 2,-0.1 2,-2.1 -5,-0.0 6,-0.1 -0.853 44.4 -87.7-135.7 173.8 51.2 -0.0 29.7 218 237 A D S S+ 0 0 113 -2,-0.3 2,-0.3 4,-0.1 3,-0.0 -0.529 89.4 105.0 -84.5 70.7 51.0 3.2 31.7 219 238 A D S > S- 0 0 41 -2,-2.1 4,-1.7 1,-0.1 5,-0.1 -0.921 84.0 -99.9-146.0 170.7 47.6 2.3 33.1 220 239 A I H > S+ 0 0 15 -57,-0.3 4,-2.2 -2,-0.3 5,-0.2 0.893 115.6 54.7 -65.1 -41.6 45.8 1.1 36.3 221 240 A V H > S+ 0 0 2 -58,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.929 107.7 50.0 -60.4 -42.8 45.4 -2.5 35.2 222 241 A T H > S+ 0 0 4 1,-0.2 4,-1.1 2,-0.2 3,-0.3 0.928 109.6 52.2 -58.8 -46.5 49.1 -2.9 34.5 223 242 A Q H < S+ 0 0 83 -4,-1.7 3,-0.4 1,-0.2 -1,-0.2 0.899 109.3 50.0 -56.8 -39.8 49.9 -1.4 38.0 224 243 A L H < S+ 0 0 0 -4,-2.2 10,-3.0 1,-0.2 -1,-0.2 0.814 115.0 41.1 -68.7 -34.1 47.6 -3.9 39.6 225 244 A I H < S+ 0 0 7 -4,-1.7 2,-0.4 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