==== 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 OXIDOREDUCTASE 02-SEP-09 3IW0 . COMPND 2 MOLECULE: CYTOCHROME P450 CYP125; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR K.J.MCLEAN,C.LEVY,A.W.MUNRO,D.LEYS . 407 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16967.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 288 70.8 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 7.9 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 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 153 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 3 2 1 0 0 2 3 2 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 68 0, 0.0 2,-1.6 0, 0.0 26,-0.1 0.000 360.0 360.0 360.0 157.8 -23.2 -42.4 25.6 2 21 A N + 0 0 140 24,-0.1 24,-0.1 21,-0.1 25,-0.1 -0.601 360.0 131.0 -84.3 84.8 -26.5 -40.6 25.7 3 22 A L - 0 0 25 -2,-1.6 3,-0.1 23,-0.1 4,-0.0 -0.966 60.6 -95.3-133.9 150.1 -26.3 -38.6 22.4 4 23 A P > - 0 0 75 0, 0.0 3,-1.5 0, 0.0 2,-0.1 -0.217 49.3 -93.7 -57.8 149.0 -28.7 -38.1 19.5 5 24 A P T 3 S+ 0 0 136 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.450 113.9 21.2 -57.5 137.8 -28.4 -40.3 16.4 6 25 A G T 3 S+ 0 0 65 1,-0.2 2,-0.3 -2,-0.1 33,-0.1 0.553 85.7 159.9 78.6 7.1 -26.2 -38.5 13.8 7 26 A F < - 0 0 25 -3,-1.5 2,-0.5 31,-0.0 -1,-0.2 -0.495 16.7-174.8 -70.7 126.3 -24.6 -36.3 16.4 8 27 A D > - 0 0 13 -2,-0.3 3,-2.1 1,-0.1 6,-0.2 -0.971 22.4-152.5-126.7 117.8 -21.3 -34.8 15.2 9 28 A F T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.3 -2,-0.0 0.526 98.8 53.7 -68.7 -5.7 -19.2 -32.7 17.5 10 29 A T T 3 S+ 0 0 0 69,-0.1 -1,-0.3 4,-0.0 286,-0.0 0.298 76.3 129.6-104.8 7.5 -17.7 -30.8 14.5 11 30 A D X> - 0 0 54 -3,-2.1 3,-1.6 1,-0.2 4,-1.1 -0.455 50.4-153.7 -68.1 112.4 -21.2 -29.9 13.1 12 31 A P H 3> S+ 0 0 2 0, 0.0 4,-2.1 0, 0.0 381,-0.4 0.789 91.1 71.2 -58.3 -25.3 -21.2 -26.1 12.4 13 32 A A H 34 S+ 0 0 40 1,-0.2 4,-0.3 2,-0.2 5,-0.1 0.794 98.6 49.0 -59.1 -32.1 -25.0 -26.1 12.9 14 33 A I H X> S+ 0 0 16 -3,-1.6 4,-2.9 -6,-0.2 3,-1.9 0.964 110.6 47.8 -67.6 -55.5 -24.3 -26.7 16.7 15 34 A Y H 3< S+ 0 0 0 -4,-1.1 -2,-0.2 1,-0.3 -1,-0.1 0.744 99.0 67.3 -68.0 -24.7 -21.8 -23.9 17.1 16 35 A A T 3< S+ 0 0 33 -4,-2.1 374,-0.5 1,-0.2 -1,-0.3 0.767 120.1 22.3 -58.2 -26.3 -23.9 -21.4 15.3 17 36 A E T <4 S- 0 0 151 -3,-1.9 2,-0.3 1,-0.3 -2,-0.2 0.741 129.7 -22.8-109.7 -40.7 -26.3 -21.7 18.3 18 37 A R < - 0 0 81 -4,-2.9 -1,-0.3 -5,-0.1 -2,-0.0 -0.982 58.7 -93.0-164.0 167.7 -24.3 -23.0 21.3 19 38 A L - 0 0 34 -2,-0.3 2,-2.2 -3,-0.1 3,-0.3 -0.864 41.0-126.8 -92.6 132.7 -21.3 -24.9 22.7 20 39 A P > + 0 0 0 0, 0.0 4,-2.3 0, 0.0 5,-0.2 -0.352 52.2 151.6 -80.3 63.3 -22.2 -28.6 23.2 21 40 A V H > + 0 0 51 -2,-2.2 4,-2.3 1,-0.2 5,-0.2 0.909 68.4 47.8 -65.7 -46.0 -21.1 -28.5 26.9 22 41 A A H > S+ 0 0 71 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.894 111.2 52.3 -62.0 -37.9 -23.6 -31.2 28.1 23 42 A E H > S+ 0 0 32 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.925 110.0 46.9 -68.5 -43.1 -22.6 -33.5 25.3 24 43 A F H X S+ 0 0 2 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.923 111.2 52.7 -60.6 -43.2 -18.9 -33.2 26.0 25 44 A A H X S+ 0 0 29 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.885 106.1 54.4 -62.0 -38.7 -19.6 -33.8 29.7 26 45 A E H X S+ 0 0 60 -4,-2.3 4,-2.8 1,-0.2 5,-0.4 0.910 109.2 47.6 -61.0 -42.8 -21.5 -37.0 28.7 27 46 A L H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.934 107.8 53.7 -65.3 -44.5 -18.5 -38.3 26.7 28 47 A R H < S+ 0 0 16 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.883 118.5 38.9 -57.1 -35.5 -16.0 -37.6 29.5 29 48 A S H < S+ 0 0 105 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.915 132.9 17.7 -75.5 -49.6 -18.3 -39.6 31.8 30 49 A A H < S+ 0 0 57 -4,-2.8 -3,-0.2 1,-0.2 -2,-0.2 0.651 139.0 7.1-106.3 -25.7 -19.5 -42.5 29.6 31 50 A A < + 0 0 18 -4,-2.3 -1,-0.2 -5,-0.4 -2,-0.1 -0.411 59.0 179.2-163.4 68.9 -17.1 -42.7 26.6 32 51 A P S S+ 0 0 51 0, 0.0 23,-1.7 0, 0.0 2,-0.5 0.719 85.1 36.9 -59.7 -27.1 -14.1 -40.4 26.9 33 52 A I E S+A 54 0A 19 21,-0.2 2,-0.4 22,-0.1 21,-0.2 -0.992 87.5 170.9-121.1 118.1 -12.6 -41.6 23.5 34 53 A W E -A 53 0A 56 19,-1.6 19,-3.0 -2,-0.5 2,-0.6 -0.989 38.7-116.7-139.1 129.6 -15.6 -42.2 21.2 35 54 A W E -A 52 0A 89 -2,-0.4 2,-1.0 17,-0.2 17,-0.2 -0.587 24.4-159.9 -70.5 115.7 -16.0 -42.9 17.5 36 55 A N E -A 51 0A 0 15,-3.1 15,-1.6 -2,-0.6 2,-0.1 -0.824 15.1-156.6 -96.4 87.8 -17.9 -40.0 16.0 37 56 A G E -A 50 0A 37 -2,-1.0 2,-0.4 13,-0.2 13,-0.3 -0.393 2.8-151.7 -65.7 148.7 -19.2 -41.6 12.8 38 57 A Q - 0 0 18 11,-2.9 5,-0.1 -2,-0.1 3,-0.1 -0.993 13.1-121.7-127.1 134.8 -20.0 -39.2 9.9 39 58 A D > - 0 0 98 -2,-0.4 3,-2.3 3,-0.2 10,-0.1 -0.250 46.3 -73.5 -69.6 158.3 -22.7 -39.8 7.2 40 59 A P T 3 S+ 0 0 126 0, 0.0 -1,-0.2 0, 0.0 7,-0.0 -0.226 120.6 10.2 -50.9 132.5 -21.9 -40.0 3.5 41 60 A G T 3 S+ 0 0 51 -3,-0.1 3,-0.2 1,-0.1 4,-0.1 0.258 109.8 90.1 81.2 -10.2 -21.2 -36.5 2.1 42 61 A K < + 0 0 118 -3,-2.3 -3,-0.2 1,-0.2 -1,-0.1 -0.223 45.4 111.6-115.8 43.1 -21.1 -34.9 5.6 43 62 A G S > S- 0 0 7 40,-0.2 3,-1.5 -5,-0.1 -1,-0.2 0.314 82.8-119.0 -98.3 4.7 -17.4 -35.3 6.4 44 63 A G T 3 S- 0 0 0 1,-0.3 37,-2.1 -3,-0.2 39,-0.2 0.796 86.7 -40.3 56.9 32.6 -16.4 -31.6 6.4 45 64 A G T 3 S+ 0 0 6 38,-0.5 2,-0.5 1,-0.2 -1,-0.3 0.266 123.0 103.5 102.0 -11.2 -14.0 -32.4 3.6 46 65 A F < - 0 0 6 -3,-1.5 3,-0.4 33,-0.2 -1,-0.2 -0.936 49.7-168.4-108.5 122.4 -12.8 -35.7 5.0 47 66 A H + 0 0 156 -2,-0.5 -1,-0.1 1,-0.2 -3,-0.1 -0.100 57.9 103.3-105.3 34.8 -14.3 -38.8 3.3 48 67 A D S S- 0 0 75 -5,-0.1 -1,-0.2 2,-0.1 269,-0.0 0.534 92.7-108.6 -98.2 -9.5 -13.1 -41.4 5.8 49 68 A G S S- 0 0 36 -3,-0.4 -11,-2.9 -10,-0.1 2,-0.3 0.393 74.4 -41.8 99.3 -3.3 -16.5 -42.0 7.6 50 69 A G E -A 37 0A 0 -13,-0.3 267,-0.4 -7,-0.1 2,-0.3 -0.939 55.1-112.2 146.9-163.4 -15.6 -40.2 10.9 51 70 A F E -A 36 0A 0 -15,-1.6 -15,-3.1 -2,-0.3 2,-0.6 -0.973 32.6 -88.9-158.6 164.1 -13.0 -39.7 13.7 52 71 A W E -Ab 35 318A 41 265,-2.6 267,-3.3 -2,-0.3 2,-0.6 -0.764 36.2-140.5 -86.0 122.6 -12.2 -40.3 17.3 53 72 A A E -Ab 34 319A 0 -19,-3.0 -19,-1.6 -2,-0.6 2,-0.6 -0.753 14.3-158.5 -80.7 121.5 -13.5 -37.6 19.6 54 73 A I E +Ab 33 320A 0 265,-2.9 267,-2.5 -2,-0.6 271,-0.2 -0.920 22.4 162.7-108.4 118.8 -10.9 -37.0 22.3 55 74 A T + 0 0 0 -23,-1.7 2,-0.4 -2,-0.6 -1,-0.1 0.544 43.5 83.7-118.5 -12.5 -12.5 -35.4 25.4 56 75 A K >> - 0 0 26 -24,-0.4 4,-2.1 1,-0.1 3,-0.6 -0.835 69.9-134.1-104.2 140.7 -10.0 -35.7 28.3 57 76 A L H 3> S+ 0 0 4 -2,-0.4 4,-2.6 268,-0.3 5,-0.2 0.869 104.9 53.9 -60.7 -41.3 -7.1 -33.4 29.0 58 77 A N H 3> S+ 0 0 100 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.878 109.3 48.9 -65.3 -31.7 -4.6 -36.1 29.6 59 78 A D H <> S+ 0 0 11 -3,-0.6 4,-2.6 2,-0.2 -1,-0.2 0.885 109.7 51.8 -72.3 -39.9 -5.4 -37.8 26.2 60 79 A V H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.928 111.7 48.4 -58.0 -46.9 -5.1 -34.4 24.5 61 80 A K H X S+ 0 0 51 -4,-2.6 4,-2.2 -5,-0.2 -2,-0.2 0.932 110.2 50.5 -59.4 -43.8 -1.7 -34.0 26.1 62 81 A E H X S+ 0 0 43 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.943 112.9 45.7 -64.5 -45.5 -0.6 -37.5 25.1 63 82 A I H < S+ 0 0 0 -4,-2.6 7,-0.3 1,-0.2 -1,-0.2 0.924 113.5 49.7 -58.8 -44.8 -1.6 -37.0 21.4 64 83 A S H < S+ 0 0 6 -4,-2.4 291,-0.5 1,-0.2 3,-0.3 0.841 112.7 46.9 -65.9 -37.4 0.0 -33.6 21.3 65 84 A R H < S+ 0 0 129 -4,-2.2 2,-1.3 1,-0.2 3,-0.3 0.833 104.2 62.0 -71.0 -39.3 3.3 -35.0 22.8 66 85 A H >X + 0 0 50 -4,-2.2 4,-2.7 -5,-0.2 3,-1.3 -0.423 58.5 147.7 -90.7 61.6 3.4 -38.0 20.5 67 86 A S T 34 + 0 0 41 -2,-1.3 -1,-0.2 -3,-0.3 5,-0.2 0.648 62.8 71.2 -73.2 -15.7 3.7 -36.0 17.3 68 87 A D T 34 S+ 0 0 115 -3,-0.3 -1,-0.3 1,-0.1 3,-0.1 0.756 114.9 25.5 -63.2 -29.6 5.9 -38.8 15.8 69 88 A V T <4 S+ 0 0 2 -3,-1.3 233,-2.9 1,-0.2 2,-0.9 0.778 118.6 60.3 -96.7 -43.4 2.7 -40.9 15.7 70 89 A F E < S-C 301 0A 0 -4,-2.7 231,-0.2 -7,-0.3 2,-0.2 -0.805 79.4-155.3-103.2 100.6 -0.0 -38.2 15.5 71 90 A S E -C 300 0A 0 229,-2.9 229,-1.8 -2,-0.9 4,-0.3 -0.472 27.4-172.9 -85.2 137.8 0.6 -36.1 12.3 72 91 A S S > S+ 0 0 0 -2,-0.2 4,-0.9 227,-0.2 3,-0.2 0.754 89.4 54.3 -86.7 -33.6 -0.5 -32.5 11.6 73 92 A Y T 4 S+ 0 0 100 1,-0.2 3,-0.1 2,-0.2 21,-0.1 0.872 91.0 69.5 -69.4 -40.1 0.7 -32.8 7.9 74 93 A E T 4 S- 0 0 82 1,-0.3 -1,-0.2 226,-0.2 -2,-0.1 0.856 128.9 -4.5 -57.1 -45.7 -1.2 -35.9 6.8 75 94 A N T 4 S- 0 0 22 1,-0.3 -1,-0.3 -4,-0.3 -2,-0.2 0.182 103.7-112.3-126.5 12.8 -4.7 -34.3 6.9 76 95 A G < - 0 0 2 -4,-0.9 -1,-0.3 23,-0.2 -3,-0.1 -0.059 30.7 -94.1 68.8 175.1 -4.0 -30.8 8.3 77 96 A V S S+ 0 0 0 220,-0.1 221,-2.5 -3,-0.1 -1,-0.1 0.567 93.7 98.5-105.2 -15.1 -5.3 -29.9 11.8 78 97 A I - 0 0 25 219,-0.2 219,-0.1 1,-0.1 3,-0.1 -0.665 57.5-162.1 -73.6 123.7 -8.6 -28.1 10.9 79 98 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 -33,-0.2 0.462 66.0 40.9 -89.6 0.4 -11.3 -30.8 11.4 80 99 A R + 0 0 18 -35,-0.1 314,-0.2 -69,-0.0 2,-0.2 -0.907 52.9 153.3-156.2 122.5 -14.1 -29.2 9.4 81 100 A F - 0 0 36 -37,-2.1 -35,-0.1 -2,-0.3 104,-0.1 -0.694 64.3 -53.5-121.2-177.9 -14.4 -27.4 6.2 82 101 A K > - 0 0 111 -2,-0.2 3,-1.9 1,-0.1 -1,-0.2 -0.336 59.5-115.6 -54.0 140.6 -17.4 -27.1 3.8 83 102 A N T 3 S+ 0 0 56 1,-0.3 -38,-0.5 -39,-0.2 -40,-0.2 0.773 112.6 45.4 -56.2 -31.4 -18.5 -30.6 3.0 84 103 A D T 3 S+ 0 0 140 -40,-0.1 -1,-0.3 -42,-0.1 -2,-0.1 0.202 77.6 139.2-101.8 7.1 -17.6 -30.3 -0.8 85 104 A I < - 0 0 33 -3,-1.9 2,-0.2 1,-0.1 -4,-0.1 -0.302 59.0-111.4 -44.6 136.8 -14.1 -28.6 -0.4 86 105 A A >> - 0 0 55 1,-0.1 3,-1.2 4,-0.0 4,-1.0 -0.532 19.3-121.3 -74.2 144.2 -11.6 -30.0 -2.9 87 106 A R H >> S+ 0 0 88 1,-0.3 4,-2.5 -2,-0.2 3,-0.7 0.845 111.7 64.5 -53.8 -38.3 -8.8 -32.1 -1.3 88 107 A E H 3> S+ 0 0 64 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.863 98.2 53.6 -53.0 -40.3 -6.3 -29.7 -2.9 89 108 A D H <4 S+ 0 0 52 -3,-1.2 4,-0.3 1,-0.2 -1,-0.2 0.771 109.3 48.4 -73.2 -24.0 -7.6 -26.9 -0.7 90 109 A I H X< S+ 0 0 2 -4,-1.0 3,-1.2 -3,-0.7 -2,-0.2 0.919 112.3 49.0 -72.6 -46.3 -7.1 -29.0 2.4 91 110 A E H >< S+ 0 0 75 -4,-2.5 3,-2.1 1,-0.3 -2,-0.2 0.795 95.7 70.3 -68.6 -24.5 -3.5 -29.9 1.3 92 111 A V G >< S+ 0 0 76 -4,-1.8 3,-1.8 1,-0.3 -1,-0.3 0.766 83.9 73.0 -65.4 -21.7 -2.5 -26.3 0.6 93 112 A Q G X S+ 0 0 27 -3,-1.2 3,-1.9 -4,-0.3 6,-0.4 0.724 77.1 78.7 -61.3 -21.4 -2.6 -25.7 4.3 94 113 A R G < S+ 0 0 45 -3,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.602 74.6 76.8 -64.0 -14.3 0.6 -27.8 4.5 95 114 A F G < S+ 0 0 114 -3,-1.8 2,-0.3 -4,-0.1 -1,-0.3 0.634 87.2 71.3 -70.0 -16.1 2.4 -24.6 3.3 96 115 A V S X S- 0 0 22 -3,-1.9 3,-1.9 -4,-0.1 146,-0.1 -0.802 90.6-118.5-106.2 151.7 2.2 -23.2 6.9 97 116 A M G > S+ 0 0 12 -2,-0.3 3,-1.7 1,-0.3 12,-0.1 0.787 107.6 68.3 -58.6 -32.2 4.1 -24.4 9.9 98 117 A L G 3 S+ 0 0 52 1,-0.3 -1,-0.3 -5,-0.1 -4,-0.1 0.806 104.8 43.3 -55.5 -33.8 1.0 -25.4 11.8 99 118 A N G < S+ 0 0 4 -3,-1.9 2,-0.3 -6,-0.4 -1,-0.3 -0.050 97.4 97.6-109.0 27.8 0.3 -28.2 9.3 100 119 A M < - 0 0 7 -3,-1.7 2,-0.3 -5,-0.1 -28,-0.1 -0.840 56.6-149.0-112.2 152.3 3.9 -29.5 9.0 101 120 A D >> - 0 0 35 -2,-0.3 4,-2.6 -29,-0.1 3,-0.5 -0.727 41.3 -47.6-109.2 165.0 5.6 -32.5 10.7 102 121 A A T 34 S+ 0 0 71 1,-0.3 -1,-0.1 -2,-0.3 253,-0.0 -0.443 115.2 30.9 -61.2 148.3 9.2 -32.9 11.7 103 122 A P T 3> S+ 0 0 113 0, 0.0 4,-1.8 0, 0.0 -1,-0.3 -0.991 129.1 39.9 -82.8 -14.3 11.8 -32.5 10.4 104 123 A H H <> S+ 0 0 87 -3,-0.5 4,-2.0 1,-0.2 -2,-0.3 0.938 118.8 48.6 -61.1 -47.4 10.4 -29.6 8.3 105 124 A H H X S+ 0 0 8 -4,-2.6 4,-3.0 1,-0.2 5,-0.3 0.904 106.9 57.4 -54.6 -43.0 8.4 -28.2 11.2 106 125 A T H > S+ 0 0 84 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.912 107.7 46.1 -59.6 -45.9 11.5 -28.4 13.4 107 126 A R H X S+ 0 0 71 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.939 115.5 45.2 -61.9 -51.0 13.6 -26.1 11.2 108 127 A L H X S+ 0 0 10 -4,-2.0 4,-3.1 1,-0.2 5,-0.2 0.914 110.8 52.5 -63.5 -44.3 10.8 -23.6 10.7 109 128 A R H X S+ 0 0 55 -4,-3.0 4,-2.0 -5,-0.2 -1,-0.2 0.894 107.6 52.6 -62.2 -37.5 9.9 -23.4 14.3 110 129 A K H < S+ 0 0 130 -4,-1.9 4,-0.4 -5,-0.3 -1,-0.2 0.925 114.2 42.7 -63.6 -43.3 13.5 -22.8 15.3 111 130 A I H >< S+ 0 0 2 -4,-1.9 3,-1.7 1,-0.2 4,-0.2 0.958 114.0 50.1 -63.3 -49.7 13.7 -19.9 12.9 112 131 A I H >< S+ 0 0 4 -4,-3.1 3,-2.3 1,-0.3 4,-0.3 0.787 92.9 75.0 -66.4 -27.6 10.3 -18.4 13.7 113 132 A S G >< S+ 0 0 46 -4,-2.0 3,-1.7 1,-0.3 -1,-0.3 0.742 78.8 77.0 -55.2 -24.8 11.1 -18.5 17.5 114 133 A R G < S+ 0 0 37 -3,-1.7 3,-0.5 -4,-0.4 -1,-0.3 0.818 94.8 49.2 -50.5 -33.4 13.3 -15.4 16.7 115 134 A G G < S+ 0 0 0 -3,-2.3 -1,-0.3 -4,-0.2 -2,-0.2 0.501 111.2 48.2 -85.5 -8.0 10.1 -13.4 16.6 116 135 A F S < S+ 0 0 30 -3,-1.7 -1,-0.2 -4,-0.3 -2,-0.2 0.091 73.0 133.3-128.9 20.1 8.6 -14.7 19.9 117 136 A T S > S- 0 0 57 -3,-0.5 4,-2.5 -4,-0.3 5,-0.3 -0.329 71.5-109.7 -62.4 153.3 11.5 -14.4 22.3 118 137 A P H > S+ 0 0 122 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.887 121.9 51.1 -51.1 -40.0 10.6 -12.8 25.7 119 138 A R H > S+ 0 0 120 2,-0.2 4,-1.7 1,-0.2 -3,-0.0 0.947 109.5 47.9 -65.3 -47.5 12.6 -9.8 24.6 120 139 A A H 4 S+ 0 0 8 2,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.909 116.9 42.1 -59.3 -46.2 10.8 -9.4 21.2 121 140 A V H >< S+ 0 0 13 -4,-2.5 3,-1.6 1,-0.2 4,-0.4 0.917 110.7 57.3 -68.8 -41.9 7.3 -9.7 22.6 122 141 A G H >< S+ 0 0 41 -4,-2.4 3,-1.5 -5,-0.3 4,-0.4 0.823 95.8 64.7 -57.3 -33.5 8.2 -7.5 25.6 123 142 A R T 3< S+ 0 0 145 -4,-1.7 4,-0.4 1,-0.3 3,-0.3 0.756 98.2 56.1 -63.4 -21.8 9.2 -4.7 23.2 124 143 A L T <> S+ 0 0 10 -3,-1.6 4,-2.3 -4,-0.4 5,-0.3 0.596 82.4 91.0 -83.6 -11.2 5.6 -4.6 22.1 125 144 A H H <> S+ 0 0 63 -3,-1.5 4,-2.2 -4,-0.4 -1,-0.2 0.896 85.4 45.7 -51.7 -50.7 4.2 -4.0 25.6 126 145 A D H > S+ 0 0 116 -4,-0.4 4,-2.2 -3,-0.3 -1,-0.2 0.911 114.4 45.3 -70.9 -42.4 4.2 -0.2 25.6 127 146 A E H > S+ 0 0 66 -4,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.883 114.0 50.2 -67.8 -37.5 2.7 0.4 22.1 128 147 A L H X S+ 0 0 1 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.852 109.6 51.7 -69.0 -33.7 -0.0 -2.2 22.8 129 148 A Q H X S+ 0 0 87 -4,-2.2 4,-2.2 -5,-0.3 -2,-0.2 0.949 111.5 46.2 -61.0 -50.8 -0.8 -0.5 26.2 130 149 A E H X S+ 0 0 139 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.955 115.3 47.2 -58.3 -48.4 -1.2 2.9 24.5 131 150 A R H X S+ 0 0 75 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.913 109.5 53.1 -60.0 -44.5 -3.3 1.3 21.8 132 151 A A H X S+ 0 0 1 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.893 108.9 49.5 -59.5 -42.2 -5.5 -0.6 24.2 133 152 A Q H X S+ 0 0 53 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.917 112.2 47.7 -64.3 -44.2 -6.2 2.6 26.2 134 153 A K H X S+ 0 0 113 -4,-2.0 4,-2.8 2,-0.2 5,-0.2 0.924 111.0 50.9 -60.8 -49.9 -7.2 4.5 23.0 135 154 A I H X S+ 0 0 6 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.939 113.7 45.1 -53.4 -50.0 -9.4 1.6 21.8 136 155 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.2 -2,-0.2 0.910 113.3 49.4 -63.6 -43.4 -11.2 1.6 25.2 137 156 A A H X S+ 0 0 40 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.900 111.5 49.8 -63.0 -39.2 -11.5 5.4 25.4 138 157 A E H X S+ 0 0 116 -4,-2.8 4,-1.1 2,-0.2 -2,-0.2 0.901 111.8 47.6 -67.0 -40.6 -13.0 5.5 21.8 139 158 A A H >X S+ 0 0 3 -4,-2.1 4,-0.7 -5,-0.2 3,-0.6 0.925 110.8 50.8 -64.5 -48.3 -15.5 2.8 22.6 140 159 A A H >< S+ 0 0 30 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.912 108.0 53.6 -56.4 -43.5 -16.6 4.5 25.8 141 160 A A H 3< S+ 0 0 91 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.752 101.7 59.4 -62.7 -27.3 -17.0 7.8 23.9 142 161 A A H << S- 0 0 56 -4,-1.1 2,-1.4 -3,-0.6 -1,-0.3 0.661 95.7-148.6 -73.7 -20.3 -19.3 5.9 21.4 143 162 A G << + 0 0 19 -3,-1.3 263,-1.9 -4,-0.7 264,-1.0 -0.237 66.3 3.9 83.3 -49.9 -21.6 5.1 24.4 144 163 A S E S+E 405 0B 56 -2,-1.4 2,-0.3 261,-0.3 261,-0.2 -0.938 76.1 109.9-152.5 173.8 -22.8 1.8 23.0 145 164 A G E -E 404 0B 11 259,-1.8 259,-2.7 -2,-0.3 2,-0.8 -0.949 68.7 -21.3 149.1-165.4 -22.2 -0.5 20.0 146 165 A D E > -E 403 0B 13 -2,-0.3 4,-3.0 257,-0.2 5,-0.3 -0.684 45.4-160.7 -82.2 108.5 -20.7 -3.8 18.9 147 166 A F H >>S+ 0 0 0 255,-3.0 4,-2.4 -2,-0.8 5,-1.9 0.830 89.6 57.2 -56.5 -36.6 -18.2 -4.9 21.5 148 167 A V H 4>S+ 0 0 6 254,-0.3 5,-2.2 3,-0.2 -1,-0.2 0.959 116.1 34.1 -63.1 -50.1 -16.5 -7.3 19.0 149 168 A E H 45S+ 0 0 134 3,-0.2 5,-0.3 1,-0.2 -2,-0.2 0.909 126.1 39.9 -69.2 -45.5 -15.8 -4.5 16.5 150 169 A Q H <5S+ 0 0 44 -4,-3.0 -11,-0.2 3,-0.1 -3,-0.2 0.713 134.8 9.3 -82.7 -27.7 -15.2 -1.7 19.0 151 170 A V T <5S+ 0 0 0 -4,-2.4 4,-0.4 -5,-0.3 -3,-0.2 0.703 127.4 40.9-123.3 -39.3 -13.2 -3.5 21.6 152 171 A S T S+ 0 0 68 -5,-0.3 4,-2.6 1,-0.2 5,-0.2 0.866 97.3 60.0 -75.8 -41.3 -8.2 -4.2 16.8 155 174 A L H > S+ 0 0 0 -4,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.912 103.4 50.6 -63.3 -43.2 -5.6 -5.1 19.4 156 175 A P H > S+ 0 0 1 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.935 113.4 47.5 -56.3 -42.8 -4.8 -8.6 18.2 157 176 A L H X S+ 0 0 3 -4,-0.9 4,-2.6 1,-0.2 -2,-0.2 0.900 110.8 50.7 -65.2 -39.6 -4.3 -7.2 14.7 158 177 A Q H X S+ 0 0 9 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.830 106.8 55.5 -67.0 -29.9 -2.1 -4.4 16.1 159 178 A A H X S+ 0 0 4 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.946 110.2 45.0 -64.9 -44.9 -0.1 -7.0 17.9 160 179 A I H X S+ 0 0 11 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.946 115.0 48.2 -62.2 -48.6 0.6 -8.8 14.6 161 180 A A H X>S+ 0 0 0 -4,-2.6 5,-2.5 1,-0.2 4,-0.7 0.876 112.5 48.6 -61.3 -40.5 1.4 -5.6 12.8 162 181 A G H ><5S+ 0 0 13 -4,-2.3 3,-0.7 3,-0.2 -1,-0.2 0.917 109.5 52.1 -67.8 -42.9 3.7 -4.4 15.6 163 182 A L H 3<5S+ 0 0 9 -4,-2.5 57,-0.3 1,-0.2 58,-0.2 0.917 116.8 39.3 -56.4 -44.2 5.6 -7.7 15.7 164 183 A L H 3<5S- 0 0 4 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.466 108.3-123.0 -85.8 -5.9 6.2 -7.6 11.9 165 184 A G T <<5 - 0 0 48 -3,-0.7 -3,-0.2 -4,-0.7 -4,-0.1 0.861 41.3-177.0 61.0 38.7 6.9 -3.8 11.9 166 185 A V < - 0 0 1 -5,-2.5 -1,-0.2 -6,-0.2 5,-0.1 -0.495 31.4-109.0 -67.2 125.0 4.1 -3.1 9.4 167 186 A P >> - 0 0 51 0, 0.0 3,-2.3 0, 0.0 4,-0.7 -0.257 22.8-121.2 -52.9 139.3 4.0 0.6 8.3 168 187 A Q H >> S+ 0 0 70 1,-0.3 3,-1.4 2,-0.2 4,-0.5 0.872 112.9 58.0 -47.1 -44.5 0.9 2.4 9.7 169 188 A E H 34 S+ 0 0 155 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.609 107.9 47.9 -66.4 -14.1 -0.2 3.3 6.2 170 189 A D H <> S+ 0 0 34 -3,-2.3 4,-2.1 2,-0.1 -1,-0.3 0.512 87.8 86.3-101.4 -8.1 -0.3 -0.4 5.3 171 190 A R H S+ 0 0 90 -4,-0.2 4,-2.6 2,-0.2 5,-0.2 0.910 114.8 53.0 -68.1 -40.6 -5.2 -3.3 4.0 174 193 A L H X S+ 0 0 4 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.917 112.3 45.6 -59.5 -43.9 -3.3 -5.9 6.1 175 194 A F H X S+ 0 0 26 -4,-3.0 4,-2.5 2,-0.2 -1,-0.2 0.911 110.1 53.8 -68.1 -43.4 -6.2 -6.0 8.6 176 195 A H H < S+ 0 0 106 -4,-2.3 4,-0.4 -5,-0.3 -2,-0.2 0.953 113.7 42.3 -52.9 -52.9 -8.8 -6.2 5.8 177 196 A W H >< S+ 0 0 21 -4,-2.6 3,-1.5 1,-0.2 4,-0.3 0.940 113.7 51.9 -59.6 -49.8 -7.0 -9.3 4.2 178 197 A S H >< S+ 0 0 1 -4,-2.7 3,-1.2 1,-0.3 4,-0.3 0.853 105.4 55.6 -56.9 -37.5 -6.4 -10.9 7.6 179 198 A N T 3< S+ 0 0 54 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.522 109.3 47.7 -77.7 -5.4 -10.1 -10.6 8.6 180 199 A E T < S+ 0 0 46 -3,-1.5 -1,-0.2 -4,-0.4 -2,-0.2 0.324 93.6 80.1-107.0 5.8 -11.1 -12.5 5.5 181 200 A M < + 0 0 18 -3,-1.2 2,-0.7 -4,-0.3 -2,-0.1 0.601 66.8 82.8-100.2 -12.2 -8.6 -15.4 5.7 182 201 A T S S- 0 0 15 -4,-0.3 2,-0.0 65,-0.1 -1,-0.0 -0.850 78.7-130.8 -94.2 114.6 -10.2 -17.8 8.3 183 202 A G + 0 0 44 -2,-0.7 2,-0.3 2,-0.1 -2,-0.1 -0.327 37.9 155.0 -65.2 141.4 -12.7 -20.0 6.5 184 203 A N - 0 0 37 5,-0.1 209,-0.2 2,-0.1 -102,-0.1 -0.951 45.6-128.0-152.1 171.7 -16.2 -20.5 7.9 185 204 A E + 0 0 60 207,-1.8 208,-0.1 -2,-0.3 5,-0.1 0.044 57.4 138.0-116.2 33.5 -19.6 -21.4 6.7 186 205 A D > - 0 0 6 206,-0.3 3,-2.1 1,-0.1 4,-0.3 -0.576 55.5-136.7 -78.7 129.4 -21.4 -18.4 8.2 187 206 A P G > S+ 0 0 103 0, 0.0 3,-1.0 0, 0.0 4,-0.2 0.804 102.1 66.6 -55.9 -28.2 -24.0 -16.8 5.9 188 207 A E G 3 S+ 0 0 72 1,-0.2 3,-0.1 2,-0.1 -2,-0.0 0.753 112.8 31.0 -62.3 -24.3 -22.8 -13.4 7.0 189 208 A Y G X S+ 0 0 58 -3,-2.1 3,-2.0 1,-0.1 -1,-0.2 0.161 80.3 117.6-122.3 18.4 -19.4 -14.1 5.3 190 209 A A T < S+ 0 0 73 -3,-1.0 -2,-0.1 1,-0.3 -1,-0.1 0.716 75.1 56.6 -61.6 -23.7 -20.5 -16.3 2.4 191 210 A H T 3 S+ 0 0 150 -4,-0.2 -1,-0.3 -3,-0.1 2,-0.2 0.497 84.8 104.8 -85.9 -8.7 -19.3 -13.8 -0.1 192 211 A I < - 0 0 38 -3,-2.0 -3,-0.1 1,-0.0 -12,-0.0 -0.516 57.9-151.4 -80.7 146.7 -15.7 -13.6 1.2 193 212 A D >> - 0 0 82 -2,-0.2 4,-1.7 1,-0.1 3,-0.5 -0.866 10.8-175.2-120.0 93.9 -12.9 -15.3 -0.7 194 213 A P H 3> S+ 0 0 46 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.852 82.8 61.1 -56.5 -35.1 -10.1 -16.4 1.6 195 214 A K H 3> S+ 0 0 123 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.889 105.6 45.7 -58.9 -43.5 -7.9 -17.6 -1.3 196 215 A A H <> S+ 0 0 40 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.920 113.6 48.3 -67.8 -44.8 -7.7 -14.1 -2.8 197 216 A S H X S+ 0 0 3 -4,-1.7 4,-2.5 1,-0.2 -2,-0.2 0.910 112.4 50.1 -62.4 -40.4 -7.0 -12.4 0.5 198 217 A S H X S+ 0 0 34 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.900 109.0 50.2 -65.8 -42.8 -4.3 -14.9 1.2 199 218 A A H X S+ 0 0 63 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.908 112.0 49.6 -64.1 -38.3 -2.6 -14.5 -2.2 200 219 A E H X S+ 0 0 101 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.923 112.0 46.8 -65.1 -45.2 -2.6 -10.7 -1.6 201 220 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.896 110.3 52.1 -65.1 -40.1 -1.1 -10.9 1.9 202 221 A I H X S+ 0 0 32 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.911 109.8 50.5 -65.4 -36.6 1.6 -13.4 0.7 203 222 A G H X S+ 0 0 41 -4,-1.9 4,-2.1 -5,-0.2 -2,-0.2 0.935 112.2 46.8 -61.5 -46.2 2.6 -10.9 -2.1 204 223 A Y H X S+ 0 0 35 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.930 114.3 47.1 -60.7 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18.2 -4.9 0.7 215 234 A N S < S- 0 0 65 -4,-2.7 -1,-0.3 -5,-0.1 -2,-0.2 -0.554 81.7-168.4-123.1 65.7 17.7 -2.6 3.7 216 235 A P + 0 0 71 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 -0.265 12.6 172.6 -57.9 137.3 18.5 -4.6 6.9 217 236 A A - 0 0 50 2,-0.1 2,-1.5 -5,-0.1 5,-0.1 -0.799 47.0 -85.6-132.4 175.1 17.4 -2.9 10.1 218 237 A D S S+ 0 0 131 -2,-0.3 2,-0.3 4,-0.1 3,-0.0 -0.691 86.7 105.6 -86.1 86.9 17.3 -3.9 13.8 219 238 A D S > S- 0 0 43 -2,-1.5 4,-1.7 1,-0.1 -2,-0.1 -0.944 82.1 -97.6-153.5 174.7 13.9 -5.6 13.7 220 239 A I H > S+ 0 0 21 -57,-0.3 4,-2.1 -2,-0.3 5,-0.2 0.894 117.2 54.7 -66.3 -41.6 12.2 -9.0 13.8 221 240 A V H > S+ 0 0 1 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.942 108.2 49.6 -60.1 -46.0 11.7 -9.3 10.1 222 241 A T H > S+ 0 0 5 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.916 109.6 52.2 -57.9 -42.3 15.4 -8.8 9.4 223 242 A Q H < S+ 0 0 85 -4,-1.7 3,-0.2 1,-0.2 -1,-0.2 0.878 109.5 50.1 -61.5 -37.7 16.2 -11.4 12.0 224 243 A L H < S+ 0 0 0 -4,-2.1 10,-2.9 1,-0.2 -1,-0.2 0.841 115.6 40.2 -70.5 -35.5 13.9 -13.9 10.3 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