==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 09-APR-12 4APY . COMPND 2 MOLECULE: P450 HEME-THIOLATE PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM SMEGMATIS; . AUTHOR D.J.FRANK,E.GARCIA FERNANDEZ,P.M.KELLS,J.L.GARCIA LOPEZ,L.M. . 414 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17763.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 278 67.1 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 . 34 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 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 . 24 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 155 37.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 2 2 0 0 3 2 2 0 0 1 0 2 0 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 . 2 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 2 A P 0 0 143 0, 0.0 35,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 164.5 40.7 -38.6 26.1 2 3 A T B > -A 5 0A 17 3,-0.7 3,-1.4 1,-0.1 31,-0.1 -0.996 360.0-126.7-135.2 135.9 37.6 -39.1 23.9 3 4 A P T 3 S+ 0 0 126 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.782 103.8 57.6 -56.3 -28.8 37.4 -40.3 20.3 4 5 A N T 3 S+ 0 0 108 1,-0.2 25,-0.1 24,-0.1 24,-0.1 0.787 109.6 40.7 -76.7 -22.5 35.3 -37.4 18.9 5 6 A I B < S-A 2 0A 8 -3,-1.4 -3,-0.7 23,-0.1 2,-0.2 -0.985 79.6-144.2-126.9 112.3 37.8 -34.6 20.0 6 7 A P > - 0 0 73 0, 0.0 3,-2.0 0, 0.0 -2,-0.0 -0.612 23.7-116.2 -80.6 153.7 41.4 -35.2 19.5 7 8 A S T 3 S+ 0 0 36 1,-0.3 32,-3.9 -2,-0.2 -2,-0.0 0.474 109.7 61.3 -65.7 -11.4 43.8 -33.7 22.2 8 9 A D T 3 S+ 0 0 112 30,-0.2 2,-0.7 2,-0.1 -1,-0.3 0.460 73.4 107.7 -96.4 -5.4 45.5 -31.3 19.8 9 10 A F < - 0 0 46 -3,-2.0 2,-0.9 1,-0.1 30,-0.1 -0.641 66.6-146.5 -76.6 121.6 42.3 -29.5 18.9 10 11 A D > - 0 0 34 -2,-0.7 3,-2.2 1,-0.2 6,-0.2 -0.736 13.1-165.6 -99.7 102.5 42.9 -26.2 20.7 11 12 A F T 3 S+ 0 0 5 -2,-0.9 -1,-0.2 1,-0.3 15,-0.1 0.707 89.5 49.1 -60.6 -20.9 39.6 -24.8 21.9 12 13 A L T 3 S+ 0 0 8 68,-0.1 -1,-0.3 9,-0.1 2,-0.1 0.283 75.3 135.6-101.5 10.9 41.1 -21.4 22.6 13 14 A D <> - 0 0 64 -3,-2.2 4,-2.7 1,-0.2 5,-0.2 -0.373 50.0-146.1 -65.4 129.5 42.8 -21.0 19.1 14 15 A A H > S+ 0 0 6 2,-0.2 4,-2.0 1,-0.2 380,-0.4 0.870 96.9 53.0 -70.7 -31.3 42.2 -17.4 18.0 15 16 A T H > S+ 0 0 85 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.960 112.1 45.7 -67.5 -47.1 42.0 -18.4 14.2 16 17 A L H >> S+ 0 0 25 1,-0.2 4,-2.5 2,-0.2 3,-0.9 0.971 114.6 47.3 -55.6 -54.5 39.4 -21.1 15.0 17 18 A N H 3< S+ 0 0 4 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.794 102.0 63.9 -65.5 -25.8 37.4 -18.7 17.3 18 19 A L H 3< S+ 0 0 67 -4,-2.0 -1,-0.3 -5,-0.2 373,-0.2 0.920 112.2 37.4 -58.0 -42.5 37.5 -16.0 14.6 19 20 A E H << S- 0 0 146 -4,-1.3 2,-0.3 -3,-0.9 -2,-0.2 0.950 136.1 -29.6 -73.3 -49.9 35.5 -18.4 12.4 20 21 A R < - 0 0 76 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.1 -0.979 58.0-100.2-162.7 150.1 33.3 -19.8 15.2 21 22 A L - 0 0 21 -2,-0.3 2,-2.2 -3,-0.1 3,-0.3 -0.589 45.9-116.1 -63.9 142.3 33.0 -20.7 18.9 22 23 A P > + 0 0 5 0, 0.0 4,-2.4 0, 0.0 5,-0.2 -0.280 60.7 149.7 -82.4 59.3 33.6 -24.5 19.2 23 24 A V H > + 0 0 41 -2,-2.2 4,-2.1 1,-0.2 5,-0.1 0.910 66.9 45.2 -63.9 -45.3 30.1 -25.0 20.5 24 25 A E H > S+ 0 0 127 -3,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.881 113.8 51.2 -67.3 -37.9 29.5 -28.6 19.2 25 26 A E H > S+ 0 0 41 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.860 107.9 51.7 -71.3 -35.8 32.9 -29.7 20.4 26 27 A L H X S+ 0 0 5 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.905 107.7 53.8 -60.7 -43.5 32.2 -28.3 23.9 27 28 A A H X S+ 0 0 29 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.900 105.5 52.7 -61.0 -39.6 28.9 -30.2 23.9 28 29 A E H X S+ 0 0 35 -4,-2.0 4,-2.7 1,-0.2 5,-0.4 0.912 108.6 50.7 -63.4 -38.9 30.8 -33.5 23.1 29 30 A L H X S+ 0 0 0 -4,-1.6 4,-3.0 2,-0.2 -2,-0.2 0.949 107.8 52.2 -62.2 -47.7 33.2 -32.8 26.1 30 31 A R H < S+ 0 0 16 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.899 116.3 42.4 -53.3 -40.3 30.2 -32.3 28.5 31 32 A K H < S+ 0 0 164 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.909 134.0 12.1 -69.6 -43.6 28.8 -35.5 27.4 32 33 A S H < S+ 0 0 52 -4,-2.7 -3,-0.2 1,-0.2 -2,-0.2 0.663 136.0 11.9-122.3 -19.6 32.0 -37.6 27.3 33 34 A E < + 0 0 37 -4,-3.0 -1,-0.2 -5,-0.4 -2,-0.1 -0.467 58.7 178.9-160.7 76.9 35.0 -36.0 29.0 34 35 A P S S+ 0 0 48 0, 0.0 22,-2.2 0, 0.0 2,-0.5 0.717 80.1 45.2 -67.3 -21.5 33.9 -33.0 31.0 35 36 A I E S+B 55 0B 7 20,-0.2 2,-0.4 274,-0.2 20,-0.2 -0.976 85.4 177.4-114.5 115.7 37.4 -32.2 32.3 36 37 A H E -B 54 0B 2 18,-2.3 18,-2.3 -2,-0.5 2,-0.4 -0.968 27.3-136.2-130.8 129.9 39.7 -32.5 29.2 37 38 A W E -B 53 0B 58 -2,-0.4 2,-0.5 16,-0.2 16,-0.2 -0.728 15.3-155.4 -86.4 126.8 43.4 -32.0 28.6 38 39 A V E -B 52 0B 0 14,-2.7 14,-1.4 -2,-0.4 2,-0.4 -0.911 12.7-139.4 -96.8 124.2 44.4 -30.1 25.4 39 40 A D E +B 51 0B 63 -32,-3.9 12,-0.3 -2,-0.5 3,-0.1 -0.764 27.8 169.0 -84.0 125.4 47.9 -30.8 24.0 40 41 A V > + 0 0 25 10,-2.7 3,-2.4 -2,-0.4 4,-0.2 -0.706 11.4 174.9-129.8 76.5 49.9 -27.9 22.7 41 42 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.772 71.8 58.0 -70.9 -19.4 53.2 -29.8 22.5 42 43 A G T 3 S- 0 0 74 1,-0.1 8,-0.1 -3,-0.1 -3,-0.0 0.398 124.3 -86.2 -85.2 2.1 55.2 -27.0 20.8 43 44 A G < - 0 0 7 -3,-2.4 7,-0.2 2,-0.1 -1,-0.1 0.449 40.5 -96.9 101.9 129.4 54.4 -24.6 23.8 44 45 A T > - 0 0 14 5,-2.7 4,-2.3 -4,-0.2 5,-0.1 -0.388 48.3 -93.5 -75.0 149.8 51.5 -22.4 24.5 45 46 A G T 4 S- 0 0 7 37,-0.4 2,-2.5 1,-0.2 37,-0.3 -0.356 103.3 -5.8 -61.7 142.3 51.7 -18.7 23.6 46 47 A G T 4 S+ 0 0 6 40,-1.2 -1,-0.2 38,-0.4 45,-0.2 -0.344 132.8 59.1 71.3 -62.6 52.8 -16.6 26.6 47 48 A F T 4 S- 0 0 10 -2,-2.5 -1,-0.2 35,-0.1 -2,-0.2 0.825 83.7-150.6 -69.0 -35.5 52.8 -19.4 29.1 48 49 A G < + 0 0 53 -4,-2.3 2,-0.1 1,-0.2 -3,-0.1 0.732 51.9 126.6 66.5 25.7 55.3 -21.7 27.4 49 50 A D - 0 0 38 -4,-0.1 -5,-2.7 -5,-0.1 -1,-0.2 -0.434 69.8-111.1-104.0-173.0 53.6 -24.8 28.9 50 51 A K S S- 0 0 120 -7,-0.2 -10,-2.7 1,-0.2 2,-0.3 0.195 76.0 -46.2-109.6 15.7 52.4 -27.9 26.9 51 52 A G E -B 39 0B 0 -12,-0.3 267,-0.4 -11,-0.1 2,-0.3 -0.932 53.4-117.1 152.4-164.6 48.6 -27.6 27.2 52 53 A Y E -B 38 0B 3 -14,-1.4 -14,-2.7 -2,-0.3 2,-0.3 -0.980 24.3-103.8-161.3 156.9 45.8 -27.0 29.7 53 54 A W E -Bc 37 319B 36 265,-2.9 267,-3.4 -2,-0.3 2,-0.5 -0.736 31.0-149.9 -83.0 137.5 42.7 -28.6 31.3 54 55 A L E -Bc 36 320B 2 -18,-2.3 -18,-2.3 -2,-0.3 2,-0.6 -0.979 3.8-155.5-114.1 130.8 39.4 -27.4 29.9 55 56 A V E +Bc 35 321B 0 265,-3.6 267,-2.8 -2,-0.5 271,-0.2 -0.895 19.8 168.5-110.4 112.9 36.5 -27.4 32.4 56 57 A T + 0 0 0 -22,-2.2 2,-0.4 -2,-0.6 -1,-0.1 0.619 43.3 87.1-110.9 -11.3 33.1 -27.7 30.5 57 58 A K S >> S- 0 0 27 -23,-0.4 4,-2.5 1,-0.1 3,-0.5 -0.722 71.4-131.7 -93.2 139.8 30.4 -28.5 33.1 58 59 A H H 3> S+ 0 0 9 -2,-0.4 4,-2.4 1,-0.2 5,-0.2 0.914 106.0 52.4 -49.6 -50.4 28.6 -25.7 35.0 59 60 A A H 3> S+ 0 0 62 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.849 111.1 46.7 -59.9 -37.3 29.0 -27.4 38.4 60 61 A D H <> S+ 0 0 26 -3,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.835 108.5 54.8 -76.6 -33.4 32.8 -27.8 37.9 61 62 A V H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 292,-0.2 0.911 110.6 47.2 -59.4 -41.0 33.2 -24.2 36.7 62 63 A K H X S+ 0 0 98 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.897 110.5 53.1 -68.7 -37.3 31.5 -23.2 39.9 63 64 A E H X S+ 0 0 45 -4,-1.7 4,-1.8 -5,-0.2 -2,-0.2 0.933 110.0 45.8 -61.9 -44.3 33.7 -25.5 41.9 64 65 A V H < S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.899 112.5 51.7 -66.2 -39.4 36.9 -24.1 40.5 65 66 A S H < S+ 0 0 2 -4,-2.1 291,-0.6 -5,-0.2 3,-0.3 0.864 111.0 47.8 -63.7 -39.4 35.6 -20.5 41.0 66 67 A R H < S+ 0 0 164 -4,-2.1 2,-1.3 1,-0.2 3,-0.3 0.868 103.2 63.9 -70.4 -34.5 34.8 -21.3 44.7 67 68 A R >X + 0 0 60 -4,-1.8 4,-2.3 1,-0.2 3,-1.5 -0.387 53.1 146.8 -95.1 55.4 38.2 -22.9 45.5 68 69 A S T 34 + 0 0 27 -2,-1.3 -1,-0.2 -3,-0.3 5,-0.1 0.698 63.4 73.8 -58.7 -22.4 40.6 -20.0 45.0 69 70 A D T 34 S+ 0 0 124 -3,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.738 115.7 19.7 -69.0 -23.2 42.8 -21.4 47.8 70 71 A V T <4 S+ 0 0 10 -3,-1.5 233,-3.6 1,-0.2 2,-0.7 0.595 123.4 58.5-113.3 -18.9 43.9 -24.2 45.3 71 72 A F E < S-D 302 0B 0 -4,-2.3 231,-0.2 231,-0.2 -1,-0.2 -0.885 78.7-171.1-110.8 96.5 43.0 -22.6 42.0 72 73 A G E -D 301 0B 0 229,-2.5 229,-1.9 -2,-0.7 4,-0.1 -0.390 25.7-156.4 -89.8 167.1 45.0 -19.3 41.9 73 74 A S S > S+ 0 0 0 227,-0.2 4,-1.6 -5,-0.1 29,-0.1 0.580 81.3 66.3-113.0 -19.2 44.8 -16.5 39.4 74 75 A S T 4 S+ 0 0 34 2,-0.2 21,-0.2 1,-0.2 20,-0.1 0.786 84.2 65.7 -83.6 -29.4 48.3 -14.9 39.8 75 76 A P T 4 S+ 0 0 44 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.932 130.8 1.6 -56.9 -41.4 50.8 -17.6 38.5 76 77 A D T 4 S- 0 0 14 1,-0.2 -2,-0.2 -4,-0.1 -3,-0.1 0.508 102.1-117.2-126.4 -5.2 49.4 -17.2 35.0 77 78 A G < - 0 0 2 -4,-1.6 -1,-0.2 23,-0.2 23,-0.1 -0.092 34.0 -87.4 82.5 172.9 46.6 -14.5 35.0 78 79 A A S S+ 0 0 0 220,-0.1 221,-2.4 16,-0.1 -1,-0.1 0.818 99.6 97.1 -90.9 -33.0 42.9 -15.2 34.1 79 80 A I - 0 0 26 219,-0.2 219,-0.1 1,-0.2 3,-0.0 -0.383 64.6-157.2 -62.0 129.1 43.3 -14.7 30.3 80 81 A P + 0 0 2 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.486 61.3 30.4 -95.2 1.4 43.6 -18.3 29.1 81 82 A V - 0 0 22 -37,-0.1 314,-0.1 -35,-0.0 315,-0.1 -0.994 55.7-179.8-159.2 145.1 45.4 -18.0 25.7 82 83 A W - 0 0 47 -37,-0.3 -37,-0.4 -2,-0.3 -35,-0.1 -0.974 36.9 -89.8-142.4 160.2 47.9 -15.7 24.0 83 84 A P > - 0 0 31 0, 0.0 3,-2.2 0, 0.0 -37,-0.3 -0.174 45.2-103.5 -65.2 160.8 49.6 -15.4 20.6 84 85 A Q T 3 S+ 0 0 139 1,-0.3 -38,-0.4 -39,-0.2 -36,-0.0 0.806 120.2 57.0 -58.6 -29.3 53.0 -17.2 20.1 85 86 A D T 3 S+ 0 0 132 -40,-0.1 -1,-0.3 2,-0.1 2,-0.3 0.415 77.7 111.6 -84.5 3.0 54.8 -14.0 20.3 86 87 A M < - 0 0 39 -3,-2.2 -40,-1.2 1,-0.1 2,-0.2 -0.605 66.2-131.7 -71.6 138.4 53.5 -13.1 23.8 87 88 A T > - 0 0 72 -2,-0.3 4,-2.1 1,-0.1 5,-0.1 -0.595 11.4-126.2 -90.7 153.4 56.3 -13.3 26.3 88 89 A R H > S+ 0 0 76 -2,-0.2 4,-3.0 2,-0.2 5,-0.2 0.844 113.6 58.6 -58.4 -35.4 56.3 -15.0 29.7 89 90 A E H > S+ 0 0 140 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.940 104.8 48.4 -63.1 -44.5 57.4 -11.7 31.2 90 91 A A H 4 S+ 0 0 41 1,-0.2 3,-0.3 2,-0.2 4,-0.3 0.898 114.3 47.0 -63.5 -38.6 54.3 -9.9 29.9 91 92 A V H >< S+ 0 0 2 -4,-2.1 3,-2.1 1,-0.2 4,-0.3 0.945 106.2 58.1 -62.8 -50.6 52.1 -12.8 31.3 92 93 A D H 3< S+ 0 0 71 -4,-3.0 3,-0.4 1,-0.3 -1,-0.2 0.692 105.6 50.6 -58.4 -25.6 53.9 -12.7 34.7 93 94 A L T >< S+ 0 0 107 -4,-1.1 3,-1.9 -3,-0.3 -1,-0.3 0.381 75.8 94.7 -99.4 5.9 53.0 -9.2 35.3 94 95 A Q G X S+ 0 0 40 -3,-2.1 3,-1.9 1,-0.3 6,-0.4 0.736 73.3 79.2 -49.3 -27.8 49.2 -9.3 34.5 95 96 A R G 3 + 0 0 128 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 0.503 64.2 86.3 -73.9 0.4 49.1 -9.7 38.2 96 97 A A G < S+ 0 0 29 -3,-1.9 2,-0.3 5,-0.1 -1,-0.3 0.620 87.8 64.2 -66.1 -14.8 49.6 -5.9 38.7 97 98 A V S X S- 0 0 19 -3,-1.9 3,-1.8 -4,-0.1 146,-0.1 -0.877 95.4-109.8-117.8 154.8 45.8 -5.7 38.3 98 99 A L G > S+ 0 0 19 -2,-0.3 3,-2.1 1,-0.3 12,-0.1 0.768 110.0 61.1 -45.3 -46.7 42.9 -7.2 40.6 99 100 A L G 3 S+ 0 0 35 1,-0.3 -1,-0.3 -5,-0.1 -4,-0.1 0.821 110.1 41.9 -55.2 -32.9 41.7 -9.9 38.2 100 101 A N G < S+ 0 0 4 -3,-1.8 2,-0.3 -6,-0.4 -1,-0.3 -0.026 95.9 103.3-105.7 21.1 45.1 -11.6 38.3 101 102 A M < - 0 0 9 -3,-2.1 2,-0.2 -5,-0.1 -28,-0.1 -0.832 50.8-157.4-106.6 146.4 45.8 -11.3 42.0 102 103 A D > - 0 0 33 -2,-0.3 4,-2.4 -29,-0.1 3,-0.4 -0.720 40.9 -38.0-106.5 171.7 45.6 -13.9 44.8 103 104 A A T 4 S+ 0 0 72 1,-0.3 -1,-0.1 2,-0.2 -31,-0.0 -0.319 113.7 25.3 -60.9 146.8 45.2 -13.4 48.6 104 105 A P T > S+ 0 0 115 0, 0.0 4,-2.0 0, 0.0 5,-0.3 -0.980 130.2 39.5 -84.9 -18.2 46.2 -11.6 50.7 105 106 A Q H > S+ 0 0 87 -3,-0.4 4,-2.4 1,-0.2 5,-0.3 0.963 119.0 46.8 -61.5 -46.9 46.8 -8.8 48.2 106 107 A H H X S+ 0 0 7 -4,-2.4 4,-3.1 1,-0.2 5,-0.3 0.893 110.1 55.9 -56.6 -38.5 43.6 -9.5 46.2 107 108 A T H > S+ 0 0 81 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.958 109.7 43.1 -64.6 -50.0 41.6 -9.7 49.4 108 109 A R H X S+ 0 0 73 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.917 118.2 45.6 -59.5 -48.2 42.5 -6.3 50.7 109 110 A L H X S+ 0 0 11 -4,-2.4 4,-3.0 -5,-0.3 5,-0.2 0.934 110.7 50.5 -70.2 -43.1 42.1 -4.6 47.3 110 111 A R H X S+ 0 0 59 -4,-3.1 4,-2.6 -5,-0.3 -1,-0.2 0.933 109.0 53.8 -61.1 -41.7 38.8 -6.2 46.4 111 112 A K H < S+ 0 0 131 -4,-2.0 4,-0.5 -5,-0.3 -1,-0.2 0.946 113.5 42.2 -53.9 -51.6 37.3 -5.2 49.9 112 113 A I H >< S+ 0 0 1 -4,-2.1 3,-1.7 1,-0.2 4,-0.2 0.950 114.2 50.7 -59.2 -46.2 38.4 -1.5 49.2 113 114 A I H >< S+ 0 0 6 -4,-3.0 3,-2.9 1,-0.3 4,-0.2 0.835 93.9 72.0 -68.1 -28.7 37.2 -1.5 45.6 114 115 A S G >< S+ 0 0 61 -4,-2.6 3,-1.9 1,-0.3 -1,-0.3 0.764 81.9 75.2 -63.0 -17.0 33.8 -2.9 46.6 115 116 A R G X S+ 0 0 54 -3,-1.7 3,-0.5 -4,-0.5 -1,-0.3 0.780 94.1 53.6 -59.5 -20.8 33.0 0.6 48.1 116 117 A G G < S+ 0 0 0 -3,-2.9 -1,-0.3 -4,-0.2 -2,-0.2 0.527 104.4 52.1 -93.5 -6.1 32.7 1.7 44.5 117 118 A F G < S+ 0 0 31 -3,-1.9 -1,-0.2 -4,-0.2 -2,-0.2 0.095 71.9 132.8-125.0 25.9 30.2 -0.8 43.4 118 119 A T S <> S- 0 0 49 -3,-0.5 4,-2.5 -4,-0.1 5,-0.4 -0.263 71.7-107.1 -67.0 158.0 27.3 -0.6 46.0 119 120 A P H > S+ 0 0 120 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.903 122.8 52.3 -57.4 -32.3 23.7 -0.4 44.8 120 121 A R H > S+ 0 0 136 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.943 108.7 46.6 -65.7 -49.4 23.8 3.3 45.9 121 122 A A H 4 S+ 0 0 9 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.923 119.4 42.5 -62.9 -35.9 27.0 4.2 43.9 122 123 A I H >X S+ 0 0 10 -4,-2.5 3,-1.7 2,-0.2 4,-0.5 0.938 111.4 52.1 -76.7 -45.5 25.6 2.5 40.8 123 124 A G H >< S+ 0 0 36 -4,-2.9 3,-1.3 -5,-0.4 4,-0.4 0.865 99.1 67.2 -61.0 -29.9 22.0 3.8 41.1 124 125 A R T 3< S+ 0 0 143 -4,-2.2 4,-0.3 1,-0.2 -1,-0.3 0.758 99.0 52.1 -57.5 -23.4 23.4 7.3 41.3 125 126 A L T <> S+ 0 0 8 -3,-1.7 4,-2.2 -4,-0.4 5,-0.3 0.655 85.0 92.5 -86.9 -14.6 24.6 7.0 37.7 126 127 A E H S+ 0 0 127 -4,-0.4 4,-2.4 -3,-0.2 -1,-0.2 0.947 115.3 45.5 -64.8 -50.0 19.6 9.2 35.2 128 129 A E H > S+ 0 0 70 -4,-0.3 4,-2.7 1,-0.2 -1,-0.2 0.879 114.6 47.6 -60.5 -36.3 22.7 10.4 33.4 129 130 A L H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.870 111.1 51.8 -79.4 -32.0 23.3 7.0 31.7 130 131 A R H X S+ 0 0 100 -4,-2.4 4,-2.2 -5,-0.3 -2,-0.2 0.962 110.6 48.8 -60.5 -47.6 19.6 6.9 30.7 131 132 A S H X S+ 0 0 46 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.938 114.5 45.0 -63.1 -44.8 19.9 10.3 29.2 132 133 A R H X S+ 0 0 35 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.874 110.5 54.5 -63.7 -36.2 23.1 9.2 27.3 133 134 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.891 107.5 49.9 -63.6 -41.4 21.6 6.0 26.2 134 135 A Q H X S+ 0 0 40 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.948 112.8 46.7 -62.9 -48.3 18.6 7.8 24.6 135 136 A K H X S+ 0 0 122 -4,-2.0 4,-3.2 2,-0.2 5,-0.3 0.865 111.0 52.0 -61.9 -40.1 21.0 10.3 22.8 136 137 A I H X S+ 0 0 10 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.962 113.3 44.4 -58.7 -51.1 23.2 7.4 21.5 137 138 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.874 116.3 46.3 -63.9 -40.5 20.2 5.6 20.2 138 139 A Q H X S+ 0 0 88 -4,-2.7 4,-2.8 2,-0.2 -2,-0.2 0.965 111.0 51.1 -66.0 -54.3 18.7 8.9 18.6 139 140 A T H < S+ 0 0 86 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.844 113.9 46.2 -49.7 -35.8 22.0 10.0 17.0 140 141 A A H >< S+ 0 0 4 -4,-1.8 3,-1.9 -5,-0.3 4,-0.4 0.939 109.7 52.1 -76.1 -45.5 22.3 6.5 15.5 141 142 A A H >< S+ 0 0 17 -4,-2.4 3,-2.2 1,-0.3 -2,-0.2 0.907 100.4 65.3 -48.9 -47.1 18.6 6.4 14.3 142 143 A A T 3< S+ 0 0 60 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.584 98.3 53.7 -51.8 -14.3 19.3 9.8 12.6 143 144 A Q T < S- 0 0 98 -3,-1.9 2,-1.9 -5,-0.2 -1,-0.3 0.548 92.7-149.6-101.5 -13.6 21.8 8.1 10.2 144 145 A G S < S+ 0 0 0 -3,-2.2 263,-1.8 -4,-0.4 264,-1.4 -0.261 72.6 23.5 78.1 -52.1 19.3 5.5 9.1 145 146 A A E S+F 406 0C 44 -2,-1.9 2,-0.3 261,-0.3 261,-0.3 -0.961 78.1 114.6-138.1 151.4 21.9 2.7 8.5 146 147 A G E -F 405 0C 8 259,-2.6 259,-3.4 -2,-0.3 2,-0.9 -0.990 67.5 -40.2 172.5-169.9 25.4 2.2 9.9 147 148 A D E > -F 404 0C 22 -2,-0.3 4,-2.8 257,-0.2 5,-0.3 -0.690 44.0-161.5 -80.1 104.3 27.9 0.1 12.0 148 149 A F H >>S+ 0 0 0 255,-2.9 4,-2.3 -2,-0.9 5,-2.1 0.863 87.8 56.2 -55.3 -37.0 25.7 -0.9 15.1 149 150 A V H 4>S+ 0 0 2 254,-0.3 5,-1.8 3,-0.2 -1,-0.2 0.979 115.5 34.4 -60.3 -53.5 28.9 -1.7 17.1 150 151 A E H 45S+ 0 0 109 1,-0.2 5,-0.3 3,-0.2 -2,-0.2 0.915 128.5 37.8 -70.0 -40.2 30.5 1.7 16.7 151 152 A Q H <5S+ 0 0 63 -4,-2.8 -3,-0.2 3,-0.1 -2,-0.2 0.728 133.6 11.1 -91.4 -24.9 27.2 3.6 16.8 152 153 A V T <5S+ 0 0 0 -4,-2.3 4,-0.4 -5,-0.3 -3,-0.2 0.717 126.7 42.8-117.6 -40.7 25.0 1.9 19.3 153 154 A S T S+ 0 0 82 -5,-0.3 4,-2.8 1,-0.2 5,-0.2 0.840 96.9 56.2 -70.8 -39.5 29.7 4.3 23.9 156 157 A L H > S+ 0 0 0 -4,-0.4 4,-2.6 1,-0.2 5,-0.2 0.912 104.6 53.1 -68.9 -38.9 27.5 3.6 26.9 157 158 A P H > S+ 0 0 2 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.938 113.7 45.3 -56.7 -37.9 30.0 1.0 28.5 158 159 A L H X S+ 0 0 7 -4,-1.1 4,-2.3 1,-0.2 -2,-0.2 0.896 112.1 50.2 -75.9 -32.9 32.7 3.7 28.2 159 160 A Q H X S+ 0 0 4 -4,-2.8 4,-3.5 2,-0.2 5,-0.3 0.872 105.0 59.2 -69.4 -30.8 30.4 6.5 29.6 160 161 A A H X S+ 0 0 2 -4,-2.6 4,-3.1 -5,-0.2 -1,-0.2 0.945 109.5 42.8 -64.1 -40.1 29.4 4.2 32.5 161 162 A I H X S+ 0 0 11 -4,-1.5 4,-2.2 -5,-0.2 -1,-0.2 0.930 114.5 50.1 -68.6 -42.3 33.1 4.0 33.5 162 163 A A H X>S+ 0 0 0 -4,-2.3 5,-2.9 2,-0.2 4,-0.9 0.930 114.7 44.6 -61.8 -44.9 33.6 7.8 32.9 163 164 A E H ><5S+ 0 0 40 -4,-3.5 3,-0.7 3,-0.2 -2,-0.2 0.943 110.6 55.2 -67.2 -43.8 30.4 8.6 35.0 164 165 A L H 3<5S+ 0 0 3 -4,-3.1 57,-1.3 -5,-0.3 58,-0.3 0.915 117.1 35.5 -53.7 -41.2 31.5 6.1 37.8 165 166 A L H 3<5S- 0 0 1 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.548 108.2-119.6 -94.1 -5.2 34.8 7.8 38.2 166 167 A G T <<5 - 0 0 24 -4,-0.9 -3,-0.2 -3,-0.7 -4,-0.1 0.919 41.3-174.4 67.9 38.5 33.7 11.4 37.6 167 168 A V < - 0 0 2 -5,-2.9 -1,-0.2 -6,-0.2 5,-0.1 -0.608 31.5-108.5 -66.7 123.3 36.0 11.7 34.5 168 169 A P >> - 0 0 60 0, 0.0 3,-2.1 0, 0.0 4,-0.6 -0.123 24.8-120.6 -46.7 136.3 35.8 15.5 33.2 169 170 A Q G >4 S+ 0 0 107 1,-0.3 3,-1.2 2,-0.2 4,-0.4 0.883 113.3 57.6 -51.4 -39.2 33.9 15.7 30.0 170 171 A D G 34 S+ 0 0 157 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.589 106.3 50.9 -68.1 -11.9 37.0 17.2 28.2 171 172 A D G <> S+ 0 0 35 -3,-2.1 4,-2.2 1,-0.1 -1,-0.2 0.495 85.0 88.4-101.3 -7.8 39.1 14.0 29.3 172 173 A R H S+ 0 0 136 -4,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.945 112.9 41.0 -67.6 -45.4 38.0 11.1 24.4 174 175 A K H > S+ 0 0 77 -4,-0.2 4,-3.1 2,-0.2 5,-0.2 0.932 115.5 51.7 -67.6 -40.1 41.6 10.3 25.5 175 176 A L H X S+ 0 0 3 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.936 112.8 45.9 -56.0 -49.3 40.4 8.0 28.4 176 177 A F H X S+ 0 0 21 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.856 112.2 49.7 -65.9 -39.8 38.2 6.2 25.9 177 178 A R H X S+ 0 0 122 -4,-2.0 4,-2.5 -5,-0.2 5,-0.2 0.935 110.1 50.8 -67.1 -44.8 41.0 5.9 23.3 178 179 A W H X S+ 0 0 16 -4,-3.1 4,-2.2 2,-0.2 -2,-0.2 0.967 111.1 50.4 -55.0 -45.8 43.4 4.6 25.9 179 180 A S H X S+ 0 0 1 -4,-2.7 4,-0.9 1,-0.2 -2,-0.2 0.902 112.9 44.5 -58.5 -45.8 40.8 2.0 26.9 180 181 A N H < S+ 0 0 66 -4,-2.3 3,-0.4 1,-0.2 -1,-0.2 0.859 112.9 51.2 -68.9 -35.9 40.3 0.8 23.4 181 182 A E H >< S+ 0 0 47 -4,-2.5 3,-1.8 1,-0.2 -1,-0.2 0.837 100.5 65.5 -68.3 -31.3 44.0 0.7 22.6 182 183 A M H 3< S+ 0 0 23 -4,-2.2 3,-0.4 1,-0.3 -1,-0.2 0.850 102.6 45.6 -64.8 -30.5 44.6 -1.3 25.7 183 184 A T T 3< + 0 0 41 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.088 68.0 128.7-105.9 26.9 42.7 -4.2 24.4 184 185 A A X + 0 0 8 -3,-1.8 3,-0.9 1,-0.1 6,-0.2 0.729 38.6 163.0 -37.6 -38.6 44.2 -4.2 20.8 185 186 A G T 3 - 0 0 68 -3,-0.4 -1,-0.1 1,-0.2 209,-0.1 0.005 59.8 -41.7 50.4-140.4 45.0 -8.0 21.4 186 187 A E T 3 S+ 0 0 69 207,-0.4 -1,-0.2 -3,-0.1 5,-0.1 0.256 92.5 120.8-113.3 15.3 45.7 -10.1 18.2 187 188 A D X - 0 0 6 -3,-0.9 3,-2.5 1,-0.1 4,-0.1 -0.657 62.0-135.6 -79.5 130.4 43.2 -8.8 15.6 188 189 A P G > S+ 0 0 100 0, 0.0 3,-1.3 0, 0.0 4,-0.3 0.762 102.0 69.8 -60.8 -25.1 45.0 -7.3 12.5 189 190 A E G 3 S+ 0 0 92 1,-0.2 3,-0.2 2,-0.1 -5,-0.0 0.751 108.2 37.7 -59.0 -22.8 42.6 -4.3 12.4 190 191 A Y G X S+ 0 0 64 -3,-2.5 3,-0.8 -6,-0.2 -1,-0.2 0.215 79.3 112.7-119.1 18.4 44.5 -3.3 15.7 191 192 A A T < S+ 0 0 77 -3,-1.3 -1,-0.1 1,-0.2 -2,-0.1 0.762 72.9 60.8 -58.2 -29.1 48.1 -4.2 14.9 192 193 A D T 3 S+ 0 0 160 -4,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.857 85.5 94.5 -75.5 -26.4 49.2 -0.6 14.8 193 194 A V < - 0 0 48 -3,-0.8 -3,-0.0 1,-0.1 -12,-0.0 -0.041 68.1-132.5 -71.3 163.2 48.3 0.4 18.4 194 195 A D > - 0 0 103 1,-0.2 4,-2.3 2,-0.0 5,-0.2 -0.776 20.7-179.6-110.9 83.7 50.5 0.4 21.6 195 196 A P H > S+ 0 0 53 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.851 80.8 48.2 -58.4 -32.0 48.7 -1.3 24.4 196 197 A A H > S+ 0 0 75 2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.898 110.6 48.5 -75.6 -41.4 51.4 -0.8 27.0 197 198 A M H > S+ 0 0 95 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.919 113.8 50.0 -62.0 -41.8 52.0 2.9 26.3 198 199 A S H X S+ 0 0 3 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.931 110.7 47.8 -61.1 -41.0 48.2 3.4 26.6 199 200 A S H X S+ 0 0 32 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.884 111.3 51.7 -73.4 -31.1 48.0 1.6 29.8 200 201 A F H X S+ 0 0 144 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.948 110.2 47.9 -68.3 -45.9 51.0 3.6 31.2 201 202 A E H X S+ 0 0 78 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.935 111.6 51.9 -58.7 -42.0 49.3 7.0 30.2 202 203 A L H X S+ 0 0 0 -4,-2.5 4,-3.2 2,-0.2 5,-0.2 0.929 108.8 48.8 -58.9 -46.0 46.1 5.8 31.8 203 204 A I H X S+ 0 0 27 -4,-2.1 4,-2.9 1,-0.2 5,-0.2 0.947 112.6 49.0 -57.9 -48.1 47.8 4.9 35.1 204 205 A S H X S+ 0 0 67 -4,-2.6 4,-2.1 1,-0.2 5,-0.2 0.953 111.7 48.3 -61.0 -46.1 49.5 8.3 35.1 205 206 A Y H X S+ 0 0 29 -4,-2.9 4,-2.6 -5,-0.2 -2,-0.2 0.952 112.6 49.3 -54.1 -48.5 46.2 10.1 34.4 206 207 A A H X S+ 0 0 0 -4,-3.2 4,-2.8 1,-0.2 -2,-0.2 0.914 108.6 52.0 -62.5 -43.0 44.4 8.1 37.2 207 208 A M H X S+ 0 0 47 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.892 109.3 49.1 -60.3 -41.7 47.1 8.8 39.8 208 209 A K H X S+ 0 0 124 -4,-2.1 4,-3.0 -5,-0.2 -2,-0.2 0.935 109.7 53.4 -62.0 -45.8 46.9 12.5 39.0 209 210 A M H X S+ 0 0 6 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.926 108.9 48.7 -55.9 -43.2 43.1 12.1 39.5 210 211 A A H X S+ 0 0 0 -4,-2.8 4,-1.6 2,-0.2 -1,-0.2 0.924 110.9 50.6 -62.1 -43.9 43.7 10.5 42.9 211 212 A E H X S+ 0 0 101 -4,-2.3 4,-0.9 2,-0.2 3,-0.2 0.946 113.2 45.7 -59.9 -48.6 46.1 13.4 43.9 212 213 A E H >X S+ 0 0 95 -4,-3.0 4,-2.3 1,-0.2 3,-1.5 0.953 110.9 50.7 -57.5 -53.2 43.5 16.0 42.9 213 214 A R H 3< S+ 0 0 25 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.703 100.5 66.0 -63.5 -22.7 40.5 14.3 44.6 214 215 A A H 3< S+ 0 0 65 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.872 112.4 32.2 -62.3 -35.2 42.6 14.0 47.8 215 216 A V H << S+ 0 0 104 -3,-1.5 -2,-0.2 -4,-0.9 -1,-0.2 0.843 132.6 33.2 -92.5 -29.1 42.6 17.9 48.0 216 217 A N S < S- 0 0 118 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.1 -0.662 84.3-157.2-130.5 77.7 39.1 18.4 46.5 217 218 A P - 0 0 87 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 0.033 10.7-160.4 -58.3 160.3 36.8 15.5 47.3 218 219 A T - 0 0 70 2,-0.2 6,-0.0 -5,-0.1 -52,-0.0 -0.768 36.8-110.0-133.0 177.2 33.7 14.5 45.3 219 220 A E S S+ 0 0 61 -2,-0.2 -53,-0.1 4,-0.1 5,-0.1 0.731 91.7 93.0 -76.7 -26.0 30.4 12.7 45.2 220 221 A D S >> S- 0 0 12 -55,-0.1 4,-0.7 1,-0.1 3,-0.6 -0.021 93.0-101.1 -62.8 170.2 32.1 10.0 42.8 221 222 A I H 3> S+ 0 0 6 -57,-1.3 4,-2.3 1,-0.2 5,-0.3 0.740 108.3 79.2 -70.9 -17.6 33.7 6.7 44.0 222 223 A V H 3> S+ 0 0 0 -58,-0.3 4,-2.1 1,-0.3 3,-0.3 0.951 93.5 49.7 -57.9 -46.8 37.3 8.0 43.7 223 224 A T H <> S+ 0 0 22 -3,-0.6 4,-0.6 1,-0.2 -1,-0.3 0.861 110.3 49.5 -57.2 -42.0 36.9 9.8 47.0 224 225 A K H < S+ 0 0 103 -4,-0.7 3,-0.3 1,-0.2 -1,-0.2 0.839 110.1 51.2 -68.6 -31.8 35.5 6.8 48.8 225 226 A L H < S+ 0 0 0 -4,-2.3 10,-2.8 -3,-0.3 -2,-0.2 0.835 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