==== 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 2X5W . COMPND 2 MOLECULE: PUTATIVE CYTOCHROME P450 125; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR H.OUELLET,S.GUAN,J.B.JOHNSTON,E.D.CHOW,P.M.KELLS,A.L.BURLING . 409 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17011.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 288 70.4 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 . 35 8.6 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 27 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 159 38.9 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 2 1 2 1 0 2 3 1 1 0 1 0 0 2 1 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 4 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 . 3 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 19 A S 0 0 143 0, 0.0 31,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 145.6 82.8 49.3 59.3 2 20 A P - 0 0 19 0, 0.0 2,-1.5 0, 0.0 26,-0.1 -0.333 360.0-107.9 -71.1 156.1 79.6 50.9 60.6 3 21 A N + 0 0 136 24,-0.1 24,-0.1 21,-0.0 25,-0.1 -0.697 69.9 132.5 -86.9 87.5 79.8 53.6 63.3 4 22 A L - 0 0 26 -2,-1.5 3,-0.1 23,-0.1 4,-0.0 -0.964 62.6 -91.5-133.2 154.2 78.5 51.6 66.3 5 23 A P > - 0 0 75 0, 0.0 3,-2.1 0, 0.0 -2,-0.0 -0.326 54.0 -93.6 -60.6 139.0 79.7 51.1 69.9 6 24 A P T 3 S+ 0 0 136 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.304 113.3 16.2 -50.4 141.2 82.0 48.1 70.4 7 25 A G T 3 S+ 0 0 65 1,-0.2 33,-0.1 -3,-0.1 30,-0.0 0.461 85.8 161.9 71.7 3.2 79.9 45.1 71.5 8 26 A F < - 0 0 26 -3,-2.1 2,-0.5 1,-0.1 -1,-0.2 -0.298 19.1-166.3 -62.6 138.2 76.6 46.7 70.4 9 27 A D > - 0 0 16 1,-0.1 3,-2.0 28,-0.1 6,-0.2 -0.976 18.8-152.9-131.9 119.9 74.0 44.0 70.0 10 28 A F T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.3 -2,-0.1 0.536 97.3 54.5 -74.8 -3.0 70.7 44.8 68.2 11 29 A T T 3 S+ 0 0 0 69,-0.1 -1,-0.3 4,-0.0 286,-0.0 0.239 75.5 130.1-104.3 8.5 68.8 42.2 70.3 12 30 A D X> - 0 0 56 -3,-2.0 3,-1.4 1,-0.2 4,-1.0 -0.489 50.8-153.0 -68.1 117.2 69.9 43.7 73.6 13 31 A P H 3> S+ 0 0 3 0, 0.0 4,-1.8 0, 0.0 381,-0.4 0.771 90.3 70.9 -67.3 -22.3 66.7 44.1 75.7 14 32 A A H 3> S+ 0 0 48 1,-0.2 4,-0.5 2,-0.2 5,-0.1 0.842 97.5 51.4 -56.4 -30.6 68.4 47.0 77.6 15 33 A I H X> S+ 0 0 15 -3,-1.4 4,-3.0 -6,-0.2 3,-2.1 0.988 109.3 47.6 -68.0 -51.9 68.1 49.1 74.4 16 34 A Y H 3< S+ 0 0 0 -4,-1.0 -2,-0.2 1,-0.3 -1,-0.2 0.724 99.5 66.6 -69.9 -23.9 64.4 48.4 73.9 17 35 A A H 3< S+ 0 0 35 -4,-1.8 374,-0.5 1,-0.2 -1,-0.3 0.772 119.5 24.0 -57.6 -27.2 63.5 49.2 77.6 18 36 A E H << S- 0 0 152 -3,-2.1 2,-0.3 -4,-0.5 -2,-0.2 0.751 129.9 -26.0-108.4 -37.2 64.5 52.8 76.8 19 37 A R < - 0 0 94 -4,-3.0 -1,-0.3 -5,-0.1 0, 0.0 -0.970 59.8 -90.5-168.9 169.9 64.1 53.3 73.0 20 38 A L - 0 0 30 -2,-0.3 2,-2.2 -3,-0.1 3,-0.3 -0.907 41.8-126.3 -97.5 137.2 64.1 51.9 69.5 21 39 A P > + 0 0 0 0, 0.0 4,-2.2 0, 0.0 5,-0.2 -0.359 53.0 151.5 -85.0 63.4 67.6 52.0 68.0 22 40 A V H > + 0 0 54 -2,-2.2 4,-2.6 1,-0.2 5,-0.2 0.921 69.8 46.8 -64.6 -47.4 66.5 53.9 64.9 23 41 A A H > S+ 0 0 75 -3,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.899 112.0 53.5 -68.9 -34.6 69.8 55.8 64.2 24 42 A E H > S+ 0 0 32 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.926 110.7 44.7 -63.6 -42.9 71.7 52.4 64.7 25 43 A F H X S+ 0 0 2 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.910 112.4 53.2 -63.9 -42.6 69.5 50.6 62.1 26 44 A A H X S+ 0 0 27 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.895 106.9 52.8 -60.5 -36.1 69.9 53.6 59.8 27 45 A E H X S+ 0 0 57 -4,-2.3 4,-2.9 1,-0.2 5,-0.4 0.913 109.7 47.5 -67.7 -43.7 73.6 53.4 60.1 28 46 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.908 109.4 52.3 -58.7 -44.6 73.6 49.7 59.2 29 47 A R H < S+ 0 0 16 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.876 118.0 39.9 -63.9 -35.2 71.4 50.2 56.1 30 48 A S H < S+ 0 0 105 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.919 133.4 18.2 -72.5 -47.8 73.8 53.0 55.0 31 49 A A H < S+ 0 0 51 -4,-2.9 -3,-0.2 1,-0.2 -2,-0.2 0.690 139.1 6.9-103.2 -29.2 77.2 51.3 55.9 32 50 A A < + 0 0 17 -4,-2.5 -1,-0.2 -5,-0.4 -2,-0.1 -0.464 58.5 179.8-161.6 72.6 76.7 47.5 56.4 33 51 A P S S+ 0 0 52 0, 0.0 23,-1.6 0, 0.0 2,-0.5 0.752 85.7 36.4 -67.1 -23.9 73.2 46.4 55.4 34 52 A I E S+A 55 0A 15 21,-0.2 2,-0.4 22,-0.1 21,-0.2 -0.997 89.7 173.2-116.9 121.0 74.0 42.8 56.2 35 53 A W E -A 54 0A 55 19,-1.9 19,-3.3 -2,-0.5 2,-0.7 -0.987 37.9-117.4-142.1 135.6 76.2 42.9 59.3 36 54 A W E -A 53 0A 90 -2,-0.4 2,-1.1 17,-0.2 17,-0.2 -0.633 24.1-162.3 -77.8 109.8 77.8 40.4 61.7 37 55 A N E -A 52 0A 0 15,-3.1 15,-1.7 -2,-0.7 -1,-0.1 -0.820 16.7-154.7 -92.8 93.9 76.4 41.2 65.2 38 56 A G E -A 51 0A 34 -2,-1.1 2,-0.4 13,-0.2 13,-0.3 -0.350 5.9-157.6 -68.8 149.0 79.0 39.3 67.3 39 57 A Q - 0 0 17 11,-2.3 5,-0.1 -30,-0.1 3,-0.1 -0.994 16.1-122.9-133.1 126.6 77.9 38.2 70.8 40 58 A D > - 0 0 95 -2,-0.4 3,-2.5 3,-0.2 10,-0.1 -0.247 49.5 -78.1 -60.2 152.2 80.3 37.4 73.7 41 59 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.1 0, 0.0 7,-0.1 -0.253 121.8 14.1 -55.8 139.8 80.1 33.9 75.3 42 60 A G T 3 S+ 0 0 44 -3,-0.1 3,-0.2 5,-0.1 -2,-0.1 0.366 109.5 87.1 74.2 -0.9 77.1 33.7 77.6 43 61 A K < + 0 0 100 -3,-2.5 -3,-0.2 1,-0.1 -1,-0.1 0.060 54.2 102.9-113.1 20.1 75.6 36.9 76.1 44 62 A G S > S- 0 0 3 3,-0.3 3,-1.3 40,-0.2 -1,-0.1 0.205 92.1-112.8 -93.9 14.8 73.7 35.3 73.2 45 63 A G T 3 S- 0 0 0 1,-0.3 37,-1.8 -3,-0.2 39,-0.1 0.818 89.5 -35.1 57.5 34.0 70.2 35.4 74.6 46 64 A G T 3 S+ 0 0 2 1,-0.4 2,-0.3 38,-0.4 -1,-0.3 0.305 122.9 101.8 105.4 -13.4 70.1 31.6 74.8 47 65 A F < - 0 0 7 -3,-1.3 -1,-0.4 33,-0.1 -3,-0.3 -0.859 49.4-167.6-105.5 144.6 72.2 31.0 71.6 48 66 A H + 0 0 140 -2,-0.3 -3,-0.0 1,-0.1 -1,-0.0 -0.319 55.2 105.8-131.1 44.0 75.8 30.0 71.9 49 67 A D S S- 0 0 65 -5,-0.1 -1,-0.1 2,-0.1 269,-0.1 0.162 93.3-101.6-115.6 13.2 77.0 30.4 68.4 50 68 A G S S- 0 0 41 -3,-0.2 -11,-2.3 -10,-0.1 2,-0.3 0.347 76.5 -54.8 87.2 -5.9 79.0 33.7 68.6 51 69 A G E -A 38 0A 0 -13,-0.3 267,-0.5 -7,-0.1 2,-0.3 -0.937 56.0-102.3 136.6-161.7 76.4 35.9 67.1 52 70 A F E -A 37 0A 0 -15,-1.7 -15,-3.1 -2,-0.3 2,-0.6 -0.985 32.2 -90.2-160.0 160.8 74.2 36.4 64.0 53 71 A W E -Ab 36 319A 41 265,-2.9 267,-3.1 -2,-0.3 2,-0.5 -0.735 36.0-140.3 -81.4 122.3 73.7 38.3 60.8 54 72 A A E -Ab 35 320A 0 -19,-3.3 -19,-1.9 -2,-0.6 2,-0.6 -0.733 15.2-159.5 -80.1 121.4 71.7 41.5 61.2 55 73 A I E +Ab 34 321A 0 265,-2.8 267,-2.7 -2,-0.5 271,-0.2 -0.927 21.5 163.6-108.5 120.6 69.4 41.9 58.2 56 74 A T + 0 0 0 -23,-1.6 2,-0.4 -2,-0.6 -1,-0.1 0.573 42.8 83.6-117.5 -12.9 68.2 45.5 57.8 57 75 A K S > S- 0 0 25 -24,-0.4 4,-2.0 1,-0.1 3,-0.4 -0.792 70.4-133.2-104.2 141.0 66.9 45.9 54.2 58 76 A L H > S+ 0 0 8 -2,-0.4 4,-2.4 268,-0.3 5,-0.2 0.842 105.3 55.7 -57.1 -43.1 63.3 45.1 53.2 59 77 A N H > S+ 0 0 93 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.900 109.3 47.1 -61.8 -35.5 64.4 43.2 50.0 60 78 A D H > S+ 0 0 6 -3,-0.4 4,-2.5 2,-0.2 5,-0.2 0.868 108.7 55.1 -75.0 -32.9 66.6 40.9 52.1 61 79 A V H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 292,-0.2 0.917 110.6 45.8 -62.0 -45.1 63.8 40.3 54.6 62 80 A K H X S+ 0 0 86 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.931 110.9 52.6 -62.4 -49.7 61.6 39.2 51.8 63 81 A E H X S+ 0 0 54 -4,-2.2 4,-0.6 1,-0.2 -2,-0.2 0.935 114.4 41.9 -57.0 -40.1 64.3 37.0 50.3 64 82 A I H >< S+ 0 0 0 -4,-2.5 3,-0.9 1,-0.2 7,-0.3 0.932 116.8 48.2 -68.9 -47.0 64.9 35.2 53.6 65 83 A S H 3< S+ 0 0 4 -4,-2.3 291,-0.4 1,-0.2 292,-0.3 0.836 111.8 49.6 -62.3 -35.6 61.2 34.9 54.5 66 84 A R H 3< S+ 0 0 131 -4,-2.8 2,-0.4 1,-0.2 -1,-0.2 0.530 104.2 58.8 -88.0 -3.3 60.2 33.6 51.1 67 85 A H XX + 0 0 74 -3,-0.9 4,-2.7 -4,-0.6 3,-1.2 -0.645 54.3 155.7-125.2 73.4 62.8 30.8 50.8 68 86 A S T 34 + 0 0 40 -2,-0.4 -1,-0.1 1,-0.3 5,-0.1 0.655 64.8 76.6 -78.7 -12.6 62.1 28.7 53.9 69 87 A D T 34 S+ 0 0 123 1,-0.2 -1,-0.3 -3,-0.1 3,-0.1 0.818 114.2 22.6 -57.9 -34.5 63.7 25.7 52.1 70 88 A V T <4 S+ 0 0 2 -3,-1.2 233,-2.8 1,-0.2 2,-1.0 0.762 121.6 57.9 -98.6 -45.2 67.0 27.4 53.0 71 89 A F E < S-C 302 0A 0 -4,-2.7 231,-0.2 -7,-0.3 -1,-0.2 -0.775 78.7-157.4-103.6 102.5 66.0 29.6 55.9 72 90 A S E -C 301 0A 0 229,-2.7 229,-2.0 -2,-1.0 4,-0.3 -0.463 24.5-170.6 -84.1 140.9 64.6 27.4 58.7 73 91 A S S > S+ 0 0 0 227,-0.2 4,-0.8 -2,-0.2 -1,-0.1 0.776 88.9 55.2 -88.6 -34.8 62.2 28.4 61.5 74 92 A Y T 4 S+ 0 0 101 2,-0.2 -1,-0.1 1,-0.2 26,-0.1 0.830 89.7 70.3 -66.6 -37.8 62.6 25.0 63.3 75 93 A E T 4 S- 0 0 80 1,-0.3 -1,-0.2 226,-0.2 -2,-0.1 0.898 129.4 -5.4 -61.7 -45.8 66.3 24.7 63.7 76 94 A N T 4 S- 0 0 20 1,-0.3 -1,-0.3 -4,-0.3 -2,-0.2 0.200 104.3-113.9-124.3 14.9 66.7 27.4 66.3 77 95 A G < - 0 0 7 -4,-0.8 -1,-0.3 23,-0.2 -3,-0.1 -0.054 30.2 -92.4 69.9 177.8 63.1 28.8 66.5 78 96 A V S S+ 0 0 0 220,-0.1 221,-2.6 -3,-0.1 -1,-0.2 0.514 94.2 97.8-106.0 -15.4 62.3 32.3 65.3 79 97 A I - 0 0 16 219,-0.2 219,-0.1 -3,-0.1 3,-0.1 -0.753 57.9-161.5 -77.6 124.2 62.6 34.2 68.6 80 98 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 -33,-0.1 0.452 65.1 37.4 -92.4 0.8 66.1 35.8 68.6 81 99 A R + 0 0 11 -35,-0.1 2,-0.2 -69,-0.0 314,-0.2 -0.926 52.5 154.1-155.7 132.7 66.5 36.5 72.3 82 100 A F - 0 0 25 -37,-1.8 -35,-0.1 -2,-0.3 9,-0.0 -0.771 63.6 -53.6-130.0 176.0 65.6 34.9 75.7 83 101 A K > - 0 0 82 -2,-0.2 3,-2.2 1,-0.1 -1,-0.1 -0.325 59.0-113.9 -48.8 141.3 67.2 35.2 79.1 84 102 A N T 3 S+ 0 0 62 1,-0.3 -38,-0.4 -39,-0.1 -40,-0.2 0.730 112.9 49.7 -57.3 -27.2 70.9 34.4 78.8 85 103 A D T 3 S+ 0 0 134 -40,-0.1 -1,-0.3 -42,-0.1 -2,-0.1 0.225 73.9 138.5 -99.1 11.4 70.6 31.2 80.9 86 104 A I < - 0 0 36 -3,-2.2 2,-0.2 1,-0.1 5,-0.1 -0.339 58.6-115.8 -58.5 138.1 67.6 29.6 79.1 87 105 A A >> - 0 0 50 1,-0.1 3,-1.4 3,-0.0 4,-0.8 -0.498 15.4-123.8 -73.7 145.3 68.2 25.9 78.8 88 106 A R H >> S+ 0 0 91 1,-0.3 4,-2.9 2,-0.2 3,-1.0 0.881 113.0 58.5 -59.4 -35.4 68.5 24.6 75.2 89 107 A E H 3> S+ 0 0 66 1,-0.3 4,-1.6 2,-0.2 -1,-0.3 0.803 102.3 56.2 -63.5 -27.0 65.6 22.1 75.9 90 108 A D H <4 S+ 0 0 41 -3,-1.4 -1,-0.3 2,-0.2 -2,-0.2 0.601 108.3 45.0 -83.4 -17.7 63.5 25.1 76.7 91 109 A I H X< S+ 0 0 6 -3,-1.0 3,-1.3 -4,-0.8 -2,-0.2 0.816 112.7 52.0 -75.1 -47.8 64.1 26.7 73.4 92 110 A E H >< S+ 0 0 75 -4,-2.9 3,-2.0 1,-0.3 -2,-0.2 0.808 97.0 66.1 -64.4 -27.2 63.5 23.3 71.6 93 111 A V G >< S+ 0 0 50 -4,-1.6 3,-1.9 1,-0.3 -1,-0.3 0.837 89.0 69.0 -64.5 -22.6 60.1 22.8 73.3 94 112 A Q G X S+ 0 0 39 -3,-1.3 3,-2.1 1,-0.3 6,-0.3 0.628 74.4 85.0 -76.2 -3.6 59.0 25.9 71.4 95 113 A R G < S+ 0 0 48 -3,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.602 75.9 71.9 -64.9 -12.3 59.2 23.7 68.2 96 114 A F G < S+ 0 0 71 -3,-1.9 2,-0.4 -4,-0.1 -1,-0.3 0.532 80.2 90.0 -79.5 -5.7 55.7 22.6 69.3 97 115 A V S X S- 0 0 14 -3,-2.1 3,-1.9 1,-0.1 146,-0.1 -0.792 82.3-133.6 -90.4 135.4 54.5 26.1 68.1 98 116 A M G > S+ 0 0 11 -2,-0.4 3,-1.9 1,-0.3 -1,-0.1 0.828 104.2 65.7 -59.9 -35.6 53.5 26.2 64.5 99 117 A L G 3 S+ 0 0 47 1,-0.3 -1,-0.3 -5,-0.1 -4,-0.1 0.788 103.8 48.2 -50.6 -33.9 55.5 29.5 64.0 100 118 A N G < S+ 0 0 3 -3,-1.9 2,-0.3 -6,-0.3 -1,-0.3 0.063 94.3 100.4 -97.9 14.8 58.6 27.4 64.7 101 119 A M < - 0 0 7 -3,-1.9 2,-0.3 -28,-0.1 -28,-0.1 -0.820 55.9-150.7-101.2 152.7 57.8 24.5 62.3 102 120 A D > - 0 0 38 -2,-0.3 4,-2.6 -29,-0.1 3,-0.4 -0.689 41.9 -49.0-106.9 166.0 59.1 23.8 58.9 103 121 A A T 4 S+ 0 0 70 1,-0.3 -1,-0.1 -2,-0.3 253,-0.0 -0.488 111.5 33.3 -62.9 149.5 57.4 22.0 56.1 104 122 A P T > S+ 0 0 105 0, 0.0 4,-1.6 0, 0.0 -1,-0.3 -0.975 129.3 34.9 -84.5 -17.9 55.9 19.5 55.8 105 123 A H H > S+ 0 0 74 -3,-0.4 4,-2.2 1,-0.2 5,-0.3 0.926 117.3 54.6 -66.5 -39.5 54.4 19.5 59.3 106 124 A H H X S+ 0 0 5 -4,-2.6 4,-2.7 1,-0.2 5,-0.3 0.898 105.7 55.4 -47.6 -50.1 54.1 23.4 59.3 107 125 A T H > S+ 0 0 72 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.913 107.8 47.1 -56.9 -42.9 52.1 23.1 56.1 108 126 A R H X S+ 0 0 89 -4,-1.6 4,-1.5 2,-0.2 -1,-0.2 0.914 115.0 44.1 -69.1 -44.3 49.5 20.7 57.6 109 127 A L H X S+ 0 0 1 -4,-2.2 4,-2.4 1,-0.2 5,-0.3 0.901 113.3 51.5 -68.7 -36.0 49.0 22.7 60.9 110 128 A R H X S+ 0 0 57 -4,-2.7 4,-2.6 -5,-0.3 -1,-0.2 0.904 105.6 55.6 -67.3 -39.4 48.7 26.0 59.0 111 129 A K H X S+ 0 0 136 -4,-2.0 4,-0.7 -5,-0.3 -1,-0.2 0.924 111.4 45.5 -60.6 -38.7 46.1 24.6 56.6 112 130 A I H >< S+ 0 0 6 -4,-1.5 3,-1.4 1,-0.2 4,-0.3 0.982 115.4 42.2 -69.1 -51.9 44.0 23.6 59.6 113 131 A I H >< S+ 0 0 0 -4,-2.4 3,-1.8 1,-0.3 4,-0.2 0.859 104.9 64.9 -68.4 -31.2 44.2 26.8 61.7 114 132 A S H >< S+ 0 0 39 -4,-2.6 3,-2.1 1,-0.3 -1,-0.3 0.775 84.6 77.8 -60.6 -24.4 43.8 29.1 58.6 115 133 A R T << S+ 0 0 145 -3,-1.4 3,-0.4 -4,-0.7 -1,-0.3 0.698 95.9 47.1 -57.1 -24.7 40.2 27.6 58.2 116 134 A G T < S+ 0 0 22 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.363 107.4 55.5-100.7 6.3 39.1 29.9 61.0 117 135 A F S < S+ 0 0 23 -3,-2.1 -1,-0.2 -4,-0.2 -2,-0.2 -0.024 71.6 145.2-125.0 28.2 40.8 33.1 59.7 118 136 A T >> - 0 0 32 -3,-0.4 4,-2.6 1,-0.1 3,-0.6 -0.275 63.3-112.0 -63.2 154.7 39.2 33.2 56.2 119 137 A P H 3> S+ 0 0 99 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.907 120.2 48.0 -58.6 -35.1 38.5 36.7 54.9 120 138 A R H 3> S+ 0 0 192 2,-0.2 4,-1.5 1,-0.2 -2,-0.0 0.722 108.7 53.9 -80.2 -19.3 34.8 36.1 55.1 121 139 A A H <> S+ 0 0 33 -3,-0.6 4,-0.9 2,-0.2 -1,-0.2 0.914 112.1 44.3 -71.5 -44.4 35.1 34.6 58.7 122 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79.6 185 203 A N T 3 S+ 0 0 31 1,-0.3 -1,-0.2 -3,-0.2 7,-0.2 0.674 74.7 50.9 -72.0 -13.2 60.2 37.8 81.4 186 204 A E T 3 S+ 0 0 28 207,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.312 94.0 90.4 -97.2 6.4 63.2 40.1 80.9 187 205 A D S X S- 0 0 6 -3,-2.4 3,-2.6 1,-0.1 205,-0.1 -0.883 79.8-129.7-108.5 139.4 61.3 43.1 82.2 188 206 A P G > S+ 0 0 97 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.766 104.1 69.4 -61.8 -21.6 61.4 44.0 85.9 189 207 A E G 3 S+ 0 0 87 1,-0.3 -4,-0.1 -5,-0.1 -5,-0.0 0.722 104.5 43.1 -66.0 -17.5 57.6 44.3 86.0 190 208 A Y G X S+ 0 0 35 -3,-2.6 3,-1.7 -6,-0.4 -1,-0.3 0.076 85.3 147.6-115.7 24.5 57.5 40.5 85.6 191 209 A A T < + 0 0 45 -3,-1.8 3,-0.1 1,-0.2 -5,-0.1 -0.249 65.1 20.3 -59.0 146.4 60.3 39.8 88.0 192 210 A H T 3 S+ 0 0 197 1,-0.2 2,-0.6 -7,-0.2 -1,-0.2 0.495 92.5 121.0 70.7 8.7 60.0 36.5 90.0 193 211 A I < - 0 0 55 -3,-1.7 -1,-0.2 -8,-0.1 3,-0.1 -0.894 57.8-144.8-102.7 121.7 57.5 35.0 87.4 194 212 A D >> - 0 0 90 -2,-0.6 4,-2.1 1,-0.2 3,-0.9 -0.744 5.5-153.7 -82.2 109.6 58.9 31.8 85.8 195 213 A P H 3> S+ 0 0 34 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.808 93.0 62.0 -60.7 -23.9 57.6 31.9 82.2 196 214 A K H 3> S+ 0 0 112 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.880 105.8 45.5 -64.3 -39.7 57.7 28.1 82.1 197 215 A A H <> S+ 0 0 37 -3,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.879 110.7 52.3 -70.1 -38.6 55.2 28.0 84.8 198 216 A S H X S+ 0 0 2 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.936 110.1 49.2 -63.5 -39.3 53.1 30.6 83.1 199 217 A S H X S+ 0 0 18 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.924 111.5 50.0 -60.0 -44.8 53.1 28.5 79.9 200 218 A A H X S+ 0 0 60 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.888 109.3 51.4 -64.4 -38.3 52.1 25.4 82.0 201 219 A E H X S+ 0 0 99 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.942 112.1 45.6 -61.9 -45.5 49.2 27.4 83.6 202 220 A L H X S+ 0 0 0 -4,-2.4 4,-3.1 2,-0.2 -2,-0.2 0.912 112.7 51.2 -63.3 -44.3 47.9 28.5 80.2 203 221 A I H X S+ 0 0 34 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.912 108.0 51.9 -61.4 -44.2 48.3 25.0 78.8 204 222 A G H X S+ 0 0 35 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.913 110.2 49.0 -55.4 -43.6 46.4 23.6 81.8 205 223 A Y H X S+ 0 0 17 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.932 109.3 53.1 -59.1 -48.1 43.6 26.1 81.1 206 224 A A H X S+ 0 0 0 -4,-3.1 4,-2.1 1,-0.2 -2,-0.2 0.878 107.5 50.8 -56.1 -43.4 43.7 25.0 77.4 207 225 A M H X S+ 0 0 53 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.886 108.2 52.2 -65.4 -36.1 43.2 21.4 78.4 208 226 A K H X S+ 0 0 135 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.895 109.9 49.8 -57.9 -40.5 40.3 22.3 80.6 209 227 A M H X S+ 0 0 9 -4,-2.3 4,-3.0 2,-0.2 5,-0.2 0.872 106.1 56.1 -64.8 -37.6 38.8 24.1 77.6 210 228 A A H X S+ 0 0 17 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.907 109.3 45.6 -63.8 -42.6 39.4 20.9 75.5 211 229 A E H X S+ 0 0 88 -4,-1.9 4,-1.4 2,-0.2 -1,-0.2 0.922 113.5 50.6 -64.1 -38.3 37.3 18.9 77.9 212 230 A E H X S+ 0 0 85 -4,-2.2 4,-2.2 1,-0.2 3,-0.3 0.940 114.7 42.4 -65.1 -42.5 34.7 21.6 77.9 213 231 A K H < S+ 0 0 28 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.703 105.9 64.6 -81.4 -17.9 34.5 21.7 74.0 214 232 A A H < S+ 0 0 72 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.892 115.1 30.5 -72.9 -33.3 34.7 17.9 73.8 215 233 A K H < S+ 0 0 136 -4,-1.4 -2,-0.2 -3,-0.3 -1,-0.2 0.786 135.3 30.1 -89.1 -34.6 31.4 17.7 75.5 216 234 A N S < S- 0 0 83 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 -0.629 79.8-167.0-125.9 73.9 30.0 21.0 74.2 217 235 A P + 0 0 75 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 -0.193 13.5 173.5 -65.6 152.2 31.5 21.7 70.8 218 236 A A - 0 0 46 2,-0.1 2,-1.9 -5,-0.0 6,-0.1 -0.897 47.7 -78.5-148.7 174.9 31.1 25.2 69.4 219 237 A D S S+ 0 0 169 -2,-0.3 2,-0.3 4,-0.1 -53,-0.1 -0.575 90.8 103.0 -83.1 77.6 32.1 27.4 66.6 220 238 A D S > S- 0 0 20 -2,-1.9 4,-2.3 -55,-0.1 -55,-0.2 -0.951 82.5-101.6-156.3 167.7 35.6 28.2 68.0 221 239 A I H > S+ 0 0 5 -57,-2.8 4,-2.9 -2,-0.3 5,-0.2 0.865 115.9 54.9 -67.9 -41.4 39.2 27.4 67.6 222 240 A V H > S+ 0 0 0 -57,-2.0 4,-2.2 2,-0.2 5,-0.2 0.943 110.6 46.6 -58.6 -44.0 39.5 25.0 70.6 223 241 A T H > S+ 0 0 12 -58,-0.3 4,-1.5 1,-0.2 -2,-0.2 0.951 113.7 50.2 -57.9 -47.4 36.6 22.9 69.1 224 242 A Q H X S+ 0 0 44 -4,-2.3 4,-1.1 1,-0.2 -2,-0.2 0.915 112.3 46.3 -56.0 -44.3 38.3 23.0 65.7 225 243 A L H < S+ 0 0 1 -4,-2.9 10,-0.5 1,-0.2 3,-0.2 0.869 110.7 49.3 -72.9 -37.9 41.7 21.9 67.1 226 244 A I H < S+ 0 0 38 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.759 115.8 46.0 -75.8 -17.8 40.5 19.0 69.3 227 245 A Q H < S+ 0 0 119 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.613 88.6 118.7 -95.4 -15.2 38.4 17.7 66.2 228 246 A A < - 0 0 7 -4,-1.1 7,-0.5 -3,-0.2 2,-0.4 -0.207 46.8-159.9 -58.4 146.4 41.3 18.1 63.7 229 247 A D E -G 234 0C 99 5,-0.2 2,-0.5 3,-0.0 5,-0.2 -0.959 10.0-167.4-128.7 127.0 42.7 15.1 61.9 230 248 A I E > S-G 233 0C 22 3,-2.9 3,-1.5 -2,-0.4 -121,-0.0 -0.905 85.2 -35.5-112.6 103.9 46.1 15.0 60.3 231 249 A D T 3 S- 0 0 126 -2,-0.5 3,-0.1 1,-0.3 -1,-0.0 0.880 127.4 -42.6 50.0 38.7 46.0 11.8 58.1 232 250 A G T 3 S+ 0 0 62 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.241 118.9 103.5 102.2 -9.9 43.9 10.1 60.8 233 251 A E E < -G 230 0C 146 -3,-1.5 -3,-2.9 1,-0.0 -1,-0.2 -0.872 65.8-125.9-114.2 135.9 45.7 11.2 63.9 234 252 A K E -G 229 0C 131 -2,-0.4 -5,-0.2 -5,-0.2 -8,-0.1 -0.307 42.0 -85.5 -67.3 153.5 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68.8 255 273 A T H 3> S+ 0 0 15 -5,-0.3 4,-2.5 1,-0.2 -1,-0.3 0.858 107.4 49.3 -59.6 -35.5 47.7 46.2 71.4 257 275 A N H <> S+ 0 0 1 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.832 109.0 51.5 -73.8 -31.8 51.2 47.6 70.8 258 276 A S H X S+ 0 0 2 -4,-1.7 4,-2.3 -3,-0.2 -2,-0.2 0.883 111.6 49.3 -64.5 -35.8 50.3 48.8 67.3 259 277 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.954 113.0 44.4 -72.2 -48.8 47.3 50.6 68.9 260 278 A T H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.947 118.7 43.7 -56.5 -49.1 49.4 52.2 71.7 261 279 A Q H X S+ 0 0 8 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.808 110.6 55.5 -72.0 -28.7 52.1 53.2 69.2 262 280 A G H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.933 110.8 45.5 -63.7 -41.7 49.5 54.4 66.6 263 281 A M H X S+ 0 0 1 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.917 110.4 53.5 -73.4 -34.5 48.0 56.7 69.2 264 282 A M H X S+ 0 0 42 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.921 109.3 49.5 -57.1 -43.7 51.5 57.9 70.2 265 283 A A H X S+ 0 0 3 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.888 110.3 49.5 -62.9 -44.1 52.1 58.7 66.5 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114.1 22.4 -41.8 131.6 75.1 26.6 57.0 316 334 A G T 3 S+ 0 0 36 -14,-3.1 -1,-0.2 1,-0.3 2,-0.1 0.143 93.6 125.5 91.7 -15.6 74.0 26.7 60.7 317 335 A Q < - 0 0 50 -3,-2.3 -15,-2.4 -16,-0.1 2,-0.3 -0.419 57.7-123.9 -77.6 147.9 74.3 30.5 61.1 318 336 A R E - D 0 301A 0 -267,-0.5 -265,-2.9 -17,-0.2 2,-0.4 -0.725 16.7-162.1 -92.6 140.1 71.4 32.7 62.3 319 337 A V E -bD 53 300A 0 -19,-2.4 -19,-2.5 -2,-0.3 2,-0.6 -0.993 8.5-153.9-117.8 129.5 70.0 35.6 60.3 320 338 A V E -bD 54 299A 0 -267,-3.1 -265,-2.8 -2,-0.4 2,-0.8 -0.932 6.3-147.8-112.6 117.5 67.9 38.1 62.3 321 339 A M E -bD 55 298A 0 -23,-2.9 2,-1.4 -2,-0.6 -23,-1.2 -0.751 6.6-154.9 -89.7 109.2 65.3 40.0 60.2 322 340 A F E >> + D 0 297A 0 -267,-2.7 4,-2.6 -2,-0.8 3,-0.8 -0.700 14.7 179.6 -89.9 92.7 64.8 43.5 61.7 323 341 A Y H 3> S+ 0 0 7 -2,-1.4 4,-2.5 -27,-0.9 26,-0.2 0.821 81.7 62.4 -56.2 -37.3 61.4 44.4 60.6 324 342 A R H 34 S+ 0 0 15 -28,-1.5 -1,-0.3 1,-0.2 4,-0.2 0.869 109.8 40.2 -60.8 -34.5 61.8 47.7 62.5 325 343 A S H X4 S+ 0 0 0 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