==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 07-MAR-07 2UUQ . COMPND 2 MOLECULE: CYTOCHROME P450 130; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR L.M.PODUST, P.R.ORTIZ DE MONTELLANO . 394 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16909.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 277 70.3 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 . 31 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 20 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 161 40.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.0 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 1 0 1 0 2 3 0 1 0 0 1 1 0 3 0 0 0 0 0 1 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 2 3 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 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 6 A S 0 0 109 0, 0.0 17,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 145.3 59.1 -9.2 4.7 2 7 A H + 0 0 127 15,-0.1 2,-0.3 16,-0.1 20,-0.1 0.294 360.0 106.3-109.9 2.8 57.9 -8.5 8.2 3 8 A E S S- 0 0 131 1,-0.1 15,-0.1 18,-0.0 19,-0.0 -0.664 82.5-101.1 -86.1 135.6 61.5 -8.4 9.6 4 9 A F + 0 0 23 -2,-0.3 2,-0.3 14,-0.1 -1,-0.1 -0.295 53.9 152.6 -60.6 134.6 62.9 -4.9 10.4 5 10 A Q - 0 0 90 -3,-0.0 2,-0.2 26,-0.0 3,-0.1 -0.954 51.3 -99.8-154.0 146.5 65.2 -3.4 7.8 6 11 A L - 0 0 57 -2,-0.3 377,-0.1 1,-0.1 376,-0.1 -0.504 56.4-103.0 -64.6 136.8 66.1 0.2 6.9 7 12 A A - 0 0 11 375,-0.5 2,-0.3 -2,-0.2 374,-0.2 -0.205 37.8-172.2 -66.6 153.2 64.0 1.1 3.8 8 13 A T >> - 0 0 57 372,-0.1 4,-1.5 374,-0.1 3,-1.2 -0.838 46.1 -91.3-130.8 172.1 65.4 1.2 0.2 9 14 A A T 34 S+ 0 0 25 -2,-0.3 369,-0.4 1,-0.3 3,-0.2 0.862 129.0 52.1 -49.3 -39.5 63.8 2.4 -3.0 10 15 A E T 34 S+ 0 0 153 1,-0.2 -1,-0.3 2,-0.1 370,-0.0 0.720 114.2 40.6 -71.7 -25.1 62.6 -1.2 -3.5 11 16 A T T X4 S+ 0 0 45 -3,-1.2 3,-0.6 1,-0.1 -2,-0.2 0.479 89.0 87.4-108.1 -3.6 61.0 -1.5 -0.1 12 17 A W T 3< S+ 0 0 2 -4,-1.5 -1,-0.1 -3,-0.2 -2,-0.1 0.772 71.3 77.5 -64.7 -26.8 59.3 1.9 0.3 13 18 A P T 3 S+ 0 0 66 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.894 114.0 7.2 -51.3 -40.6 56.1 0.8 -1.5 14 19 A N < + 0 0 99 -3,-0.6 4,-0.3 1,-0.1 -2,-0.1 -0.521 65.6 145.4-147.7 70.1 54.7 -1.1 1.5 15 20 A P > + 0 0 9 0, 0.0 4,-1.9 0, 0.0 3,-0.3 0.573 55.1 94.7 -79.7 -6.0 56.5 -0.8 4.8 16 21 A W H > S+ 0 0 39 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.816 78.0 51.0 -64.5 -41.3 53.3 -1.0 6.8 17 22 A P H > S+ 0 0 44 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.912 111.0 50.8 -60.3 -40.7 53.1 -4.7 7.6 18 23 A M H > S+ 0 0 18 -4,-0.3 4,-1.7 -3,-0.3 -2,-0.2 0.888 110.3 49.9 -62.3 -40.2 56.7 -4.6 8.9 19 24 A Y H X S+ 0 0 7 -4,-1.9 4,-2.7 2,-0.2 -1,-0.2 0.909 109.5 51.5 -61.3 -42.6 55.7 -1.6 11.1 20 25 A R H X S+ 0 0 100 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.882 106.9 52.7 -65.3 -39.8 52.6 -3.5 12.4 21 26 A A H X>S+ 0 0 24 -4,-2.1 4,-2.6 2,-0.2 5,-0.5 0.889 111.5 47.8 -62.6 -40.5 54.8 -6.5 13.4 22 27 A L H X5S+ 0 0 8 -4,-1.7 4,-1.9 3,-0.2 -2,-0.2 0.949 112.6 47.6 -63.2 -49.8 57.1 -4.2 15.3 23 28 A R H <5S+ 0 0 5 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.885 121.2 37.0 -60.7 -38.9 54.2 -2.4 17.1 24 29 A D H <5S+ 0 0 52 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.845 132.5 19.7 -83.4 -37.3 52.5 -5.7 18.0 25 30 A H H <5S+ 0 0 159 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.648 135.2 15.4-115.0 -19.9 55.5 -8.0 18.8 26 31 A D << + 0 0 64 -4,-1.9 3,-0.3 -5,-0.5 -2,-0.1 -0.374 57.2 165.9-154.3 69.5 58.5 -5.8 19.5 27 32 A P S S+ 0 0 29 0, 0.0 18,-1.2 0, 0.0 2,-0.6 0.742 85.6 42.6 -62.5 -26.4 57.7 -2.1 20.3 28 33 A V E S-A 44 0A 8 16,-0.2 2,-0.4 -6,-0.1 16,-0.2 -0.797 92.7-173.1-115.5 83.7 61.2 -1.5 21.7 29 34 A H E -A 43 0A 27 14,-2.3 14,-2.0 -2,-0.6 2,-0.6 -0.673 18.5-146.4 -95.7 126.7 63.1 -3.4 19.1 30 35 A H E -A 42 0A 74 -2,-0.4 2,-0.6 12,-0.2 12,-0.2 -0.807 12.1-162.7 -93.4 119.2 66.8 -4.1 19.2 31 36 A V E -A 41 0A 20 10,-3.3 10,-2.1 -2,-0.6 -26,-0.0 -0.918 9.3-179.2-103.3 121.7 68.6 -4.2 15.9 32 37 A V - 0 0 70 -2,-0.6 8,-0.1 8,-0.2 6,-0.1 -0.892 24.4-138.5-120.1 97.0 72.0 -5.8 15.8 33 38 A P > - 0 0 24 0, 0.0 3,-0.9 0, 0.0 6,-0.2 -0.381 8.4-143.4 -58.1 118.5 73.5 -5.7 12.2 34 39 A P T 3 S+ 0 0 121 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.841 99.4 47.7 -51.5 -36.0 75.1 -9.1 11.6 35 40 A Q T 3 S+ 0 0 163 1,-0.3 3,-0.1 2,-0.1 -3,-0.0 0.702 131.1 17.6 -81.2 -22.9 78.0 -7.5 9.6 36 41 A R X + 0 0 30 -3,-0.9 3,-2.2 1,-0.1 -1,-0.3 -0.537 64.8 171.0-148.9 76.1 78.7 -4.7 12.2 37 42 A P G > S+ 0 0 57 0, 0.0 3,-1.1 0, 0.0 -2,-0.1 0.685 75.2 73.2 -65.2 -17.9 77.1 -5.7 15.6 38 43 A E G 3 S+ 0 0 128 1,-0.3 -6,-0.0 -5,-0.1 -3,-0.0 0.604 89.5 62.8 -66.5 -15.6 78.9 -2.7 17.2 39 44 A Y G < S+ 0 0 96 -3,-2.2 -1,-0.3 -6,-0.2 -8,-0.1 -0.044 75.2 148.8-102.9 30.7 76.4 -0.5 15.3 40 45 A D < + 0 0 28 -3,-1.1 264,-0.5 -8,-0.1 2,-0.3 -0.281 17.8 169.3 -64.5 151.8 73.4 -1.9 17.2 41 46 A Y E -A 31 0A 12 -10,-2.1 -10,-3.3 262,-0.1 2,-0.3 -0.896 26.9-113.0-155.3 174.4 70.4 0.5 17.7 42 47 A Y E -Ab 30 305A 19 262,-2.3 264,-3.5 -2,-0.3 2,-0.4 -0.858 15.7-148.8-122.5 154.0 66.8 0.5 18.9 43 48 A V E -Ab 29 306A 0 -14,-2.0 -14,-2.3 -2,-0.3 2,-0.5 -0.989 1.4-159.1-127.7 127.2 63.5 1.2 17.1 44 49 A L E +Ab 28 307A 0 262,-3.1 264,-2.4 -2,-0.4 268,-0.2 -0.923 18.6 165.6-104.8 125.2 60.4 2.7 18.7 45 50 A S + 0 0 0 -18,-1.2 2,-0.2 -2,-0.5 -22,-0.2 0.587 43.1 90.9-116.7 -17.5 57.2 2.0 16.7 46 51 A R S > S- 0 0 69 -19,-0.4 4,-2.5 1,-0.1 5,-0.2 -0.600 71.8-129.3 -89.5 147.9 54.3 2.9 19.0 47 52 A H H > S+ 0 0 10 265,-0.3 4,-3.0 -2,-0.2 5,-0.2 0.908 106.1 51.3 -56.5 -46.9 52.6 6.2 19.1 48 53 A A H > S+ 0 0 68 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.911 114.7 42.1 -62.6 -42.0 52.8 6.6 22.9 49 54 A D H > S+ 0 0 32 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.881 116.3 46.9 -74.0 -42.3 56.6 5.9 23.0 50 55 A V H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.909 111.9 52.1 -66.2 -41.0 57.5 7.9 20.0 51 56 A W H X S+ 0 0 61 -4,-3.0 4,-1.6 -5,-0.2 -2,-0.2 0.944 114.8 41.7 -59.3 -49.2 55.4 10.9 21.2 52 57 A S H X S+ 0 0 63 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.891 115.0 50.0 -66.8 -42.3 57.1 10.8 24.6 53 58 A A H < S+ 0 0 1 -4,-2.4 7,-0.3 2,-0.2 -2,-0.2 0.893 108.2 52.4 -66.4 -42.9 60.6 10.2 23.2 54 59 A A H < S+ 0 0 6 -4,-2.7 288,-0.3 1,-0.2 289,-0.2 0.901 113.0 45.9 -56.8 -43.5 60.4 13.1 20.7 55 60 A R H < S+ 0 0 159 -4,-1.6 2,-1.9 -5,-0.2 287,-0.3 0.879 98.7 74.2 -66.3 -39.6 59.3 15.5 23.5 56 61 A D X + 0 0 54 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 -0.493 50.8 160.6 -84.7 76.9 62.1 14.3 25.9 57 62 A H T 4 + 0 0 49 -2,-1.9 -1,-0.2 1,-0.2 5,-0.1 0.737 69.7 66.2 -68.1 -25.6 65.1 15.9 24.4 58 63 A Q T 4 S+ 0 0 139 -3,-0.2 -1,-0.2 1,-0.2 3,-0.2 0.969 115.1 26.5 -55.8 -55.3 67.0 15.5 27.7 59 64 A T T 4 S+ 0 0 6 1,-0.2 230,-2.0 -3,-0.2 2,-0.7 0.850 127.3 46.8 -79.6 -39.4 66.9 11.7 27.4 60 65 A F E < S-C 288 0A 7 -4,-2.7 -1,-0.2 -7,-0.3 228,-0.2 -0.834 82.8-164.4-113.4 91.9 66.8 11.5 23.6 61 66 A S E -C 287 0A 8 226,-2.7 226,-2.5 -2,-0.7 3,-0.2 -0.456 24.4-163.5 -82.7 145.1 69.4 13.9 22.2 62 67 A S S > S+ 0 0 1 224,-0.2 3,-1.5 -2,-0.2 -1,-0.1 0.429 70.8 95.7 -94.7 -1.9 69.6 15.2 18.6 63 68 A A T 3 S+ 0 0 32 1,-0.3 -1,-0.1 224,-0.1 3,-0.1 0.552 80.4 49.9 -77.8 -8.9 73.2 16.3 19.1 64 69 A Q T 3 S- 0 0 103 1,-0.4 9,-0.5 -3,-0.2 -1,-0.3 0.381 122.1 -82.9-105.9 4.2 74.9 13.3 17.7 65 70 A G < - 0 0 0 -3,-1.5 -1,-0.4 7,-0.1 5,-0.0 -0.521 29.2 -99.0 116.5 173.0 72.9 13.1 14.5 66 71 A L S S+ 0 0 13 -2,-0.2 219,-2.9 -3,-0.1 2,-0.2 0.275 89.0 74.6-119.3 7.0 69.6 11.9 13.2 67 72 A T S S- 0 0 31 2,-0.2 238,-0.1 217,-0.2 5,-0.1 -0.645 84.4-113.9-111.5 173.0 70.4 8.6 11.5 68 73 A V S S+ 0 0 10 -2,-0.2 2,-0.7 236,-0.1 236,-0.2 0.462 85.9 105.7 -86.3 2.5 71.3 5.2 12.9 69 74 A N > - 0 0 67 1,-0.1 3,-1.9 2,-0.0 -2,-0.2 -0.728 61.7-154.4 -86.1 114.8 74.8 5.5 11.6 70 75 A Y T 3 S+ 0 0 49 -2,-0.7 3,-0.2 1,-0.3 -1,-0.1 0.683 92.8 54.0 -63.7 -21.3 77.2 6.2 14.5 71 76 A G T 3> S+ 0 0 29 1,-0.2 4,-2.2 2,-0.1 3,-0.3 0.314 77.3 116.0 -91.8 9.5 79.8 7.9 12.2 72 77 A E H <> + 0 0 10 -3,-1.9 4,-2.1 1,-0.2 5,-0.3 0.817 67.9 48.9 -48.2 -55.7 77.2 10.3 10.8 73 78 A L H >>S+ 0 0 25 -9,-0.5 5,-2.5 -3,-0.2 4,-1.8 0.896 118.2 39.6 -60.3 -43.9 78.4 13.8 11.9 74 79 A E H 45S+ 0 0 143 -3,-0.3 -1,-0.2 3,-0.2 -2,-0.2 0.835 111.7 58.9 -73.5 -32.2 82.0 13.2 10.8 75 80 A M H <5S+ 0 0 141 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.863 117.5 31.3 -64.3 -38.0 80.9 11.4 7.6 76 81 A I H <5S- 0 0 77 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.736 110.7-120.0 -91.8 -25.0 78.9 14.5 6.5 77 82 A G T <5 + 0 0 52 -4,-1.8 -3,-0.2 -5,-0.3 3,-0.2 0.847 66.5 135.1 89.0 40.9 81.3 17.1 8.1 78 83 A L < + 0 0 42 -5,-2.5 -4,-0.1 -6,-0.2 -5,-0.1 0.010 33.8 98.6-114.2 28.2 78.7 18.7 10.5 79 84 A H S S+ 0 0 130 -6,-0.3 -1,-0.1 1,-0.1 -5,-0.1 0.937 80.3 48.5 -75.6 -48.5 80.6 19.0 13.8 80 85 A D S S+ 0 0 89 1,-0.3 -1,-0.1 -3,-0.2 -2,-0.1 0.796 128.2 19.3 -73.6 -31.0 81.8 22.6 13.7 81 86 A T S S- 0 0 46 141,-0.1 -1,-0.3 145,-0.0 -2,-0.1 -0.647 84.6-164.1-133.1 78.1 78.5 24.3 12.7 82 87 A P - 0 0 47 0, 0.0 -3,-0.1 0, 0.0 144,-0.1 -0.356 24.8-112.5 -65.1 137.8 75.9 21.8 13.6 83 88 A P > - 0 0 10 0, 0.0 3,-2.1 0, 0.0 144,-0.1 -0.264 28.7-106.0 -66.7 163.7 72.5 22.5 12.0 84 89 A M G > S+ 0 0 14 1,-0.3 3,-1.4 2,-0.2 12,-0.1 0.790 119.3 63.0 -63.1 -25.7 69.7 23.5 14.3 85 90 A V G 3 S+ 0 0 46 1,-0.3 -1,-0.3 -22,-0.0 -20,-0.1 0.622 105.1 47.3 -75.8 -11.7 68.1 20.1 13.9 86 91 A M G < S+ 0 0 21 -3,-2.1 2,-0.4 -23,-0.1 -1,-0.3 -0.085 96.0 95.7-117.3 28.2 71.1 18.5 15.5 87 92 A Q < - 0 0 28 -3,-1.4 -23,-0.0 -23,-0.1 -25,-0.0 -0.940 60.7-148.8-115.5 141.3 71.3 21.0 18.5 88 93 A D >> - 0 0 38 -2,-0.4 4,-2.0 -27,-0.1 3,-0.5 -0.743 39.7 -61.1 -97.4 156.8 69.8 20.4 21.9 89 94 A P T 34 S+ 0 0 28 0, 0.0 -1,-0.1 0, 0.0 253,-0.0 -0.471 116.4 33.6 -60.8 148.5 68.4 23.0 24.2 90 95 A P T >> S+ 0 0 111 0, 0.0 4,-0.9 0, 0.0 3,-0.8 -0.987 126.6 43.3 -81.9 -16.9 69.7 25.4 25.4 91 96 A V H <> S+ 0 0 105 -3,-0.5 4,-0.7 1,-0.2 3,-0.2 0.889 118.5 48.7 -50.9 -42.8 72.0 25.9 22.4 92 97 A H H 3X S+ 0 0 5 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.761 98.9 72.0 -68.4 -28.3 68.9 25.2 20.1 93 98 A T H <> S+ 0 0 76 -3,-0.8 4,-2.2 2,-0.2 -1,-0.2 0.879 94.9 42.4 -66.9 -50.9 66.6 27.7 21.9 94 99 A E H X S+ 0 0 109 -4,-0.9 4,-2.5 -3,-0.2 5,-0.2 0.953 116.7 47.3 -64.6 -48.9 67.9 31.2 21.0 95 100 A F H X S+ 0 0 25 -4,-0.7 4,-2.8 1,-0.2 5,-0.3 0.919 112.5 50.1 -59.2 -43.1 68.5 30.4 17.4 96 101 A R H X S+ 0 0 50 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.910 109.8 52.0 -62.4 -38.0 65.0 28.8 17.1 97 102 A K H X S+ 0 0 116 -4,-2.2 4,-0.5 1,-0.2 -2,-0.2 0.935 113.5 43.7 -62.2 -44.5 63.5 31.8 18.8 98 103 A L H >< S+ 0 0 13 -4,-2.5 3,-1.2 1,-0.2 -2,-0.2 0.943 115.5 45.2 -68.4 -46.0 65.1 34.2 16.3 99 104 A V H >< S+ 0 0 0 -4,-2.8 3,-2.4 1,-0.3 -1,-0.2 0.832 99.0 71.5 -71.0 -29.1 64.5 32.2 13.2 100 105 A S H >< S+ 0 0 34 -4,-2.1 3,-2.4 1,-0.3 -1,-0.3 0.725 79.9 77.1 -56.6 -23.5 60.8 31.5 14.2 101 106 A R T << S+ 0 0 98 -3,-1.2 -1,-0.3 -4,-0.5 3,-0.2 0.715 92.8 52.9 -61.1 -20.9 60.2 35.2 13.4 102 107 A G T < S+ 0 0 0 -3,-2.4 101,-0.3 1,-0.2 -1,-0.3 0.307 99.6 66.9 -94.4 8.6 60.2 34.2 9.8 103 108 A F S < S+ 0 0 34 -3,-2.4 -1,-0.2 99,-0.1 246,-0.1 -0.550 70.2 121.6-130.1 62.9 57.6 31.4 10.3 104 109 A T S >> S- 0 0 51 -3,-0.2 4,-1.1 -2,-0.1 3,-0.7 -0.677 80.3 -93.1-113.6 170.7 54.4 33.2 11.2 105 110 A P H 3> S+ 0 0 89 0, 0.0 4,-2.6 0, 0.0 3,-0.3 0.876 121.6 66.0 -53.6 -33.7 51.0 33.2 9.4 106 111 A R H 3> S+ 0 0 148 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.923 99.2 49.1 -53.3 -47.1 52.1 36.2 7.4 107 112 A Q H <> S+ 0 0 8 -3,-0.7 4,-0.7 1,-0.2 -1,-0.2 0.806 112.6 47.0 -69.0 -29.3 54.9 34.3 5.6 108 113 A V H X S+ 0 0 16 -4,-1.1 4,-1.0 -3,-0.3 3,-0.4 0.899 113.5 49.5 -73.8 -40.9 52.6 31.4 4.6 109 114 A E H < S+ 0 0 126 -4,-2.6 3,-0.3 1,-0.2 -2,-0.2 0.875 105.6 55.8 -65.6 -39.5 49.9 33.8 3.5 110 115 A T H < S+ 0 0 83 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.767 112.6 41.1 -69.8 -25.5 52.2 35.9 1.3 111 116 A V H X S+ 0 0 2 -4,-0.7 4,-2.3 -3,-0.4 3,-0.4 0.643 91.6 87.5 -94.8 -14.8 53.3 33.0 -0.8 112 117 A E H X S+ 0 0 39 -4,-1.0 4,-2.9 -3,-0.3 5,-0.2 0.895 86.6 51.1 -54.8 -47.8 50.0 31.2 -1.1 113 118 A P H > S+ 0 0 88 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.889 111.2 49.3 -57.7 -35.9 48.9 33.1 -4.3 114 119 A T H > S+ 0 0 59 -3,-0.4 4,-2.1 -4,-0.3 -2,-0.2 0.900 110.7 50.4 -66.8 -43.3 52.2 32.2 -6.0 115 120 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.948 112.1 47.4 -56.0 -50.8 51.8 28.6 -5.0 116 121 A R H X S+ 0 0 82 -4,-2.9 4,-2.8 1,-0.2 5,-0.2 0.918 110.2 51.6 -61.7 -43.6 48.3 28.5 -6.4 117 122 A K H X S+ 0 0 130 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.914 113.7 44.8 -61.6 -40.4 49.3 30.2 -9.7 118 123 A F H X S+ 0 0 21 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.915 112.0 50.6 -69.8 -43.9 52.1 27.7 -10.2 119 124 A V H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.2 0.931 112.4 49.1 -57.1 -46.3 49.9 24.7 -9.3 120 125 A V H X S+ 0 0 29 -4,-2.8 4,-2.5 -5,-0.2 5,-0.2 0.934 110.2 49.5 -59.8 -49.6 47.3 25.9 -11.8 121 126 A E H X S+ 0 0 70 -4,-2.3 4,-1.8 -5,-0.2 -2,-0.2 0.931 115.8 42.9 -58.3 -44.7 49.8 26.4 -14.6 122 127 A R H X S+ 0 0 79 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.895 114.0 49.2 -71.9 -39.1 51.3 23.0 -14.1 123 128 A L H X S+ 0 0 2 -4,-2.7 4,-2.6 -5,-0.2 -1,-0.2 0.868 110.7 51.2 -68.1 -36.4 48.0 21.1 -13.7 124 129 A E H X S+ 0 0 70 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.894 109.7 50.5 -66.0 -38.7 46.5 22.8 -16.8 125 130 A K H X S+ 0 0 114 -4,-1.8 4,-1.3 -5,-0.2 -2,-0.2 0.900 112.7 46.3 -63.5 -42.2 49.6 21.7 -18.8 126 131 A L H <>S+ 0 0 5 -4,-2.2 5,-3.2 2,-0.2 4,-0.3 0.914 112.3 50.9 -64.4 -43.9 49.2 18.1 -17.5 127 132 A R H ><5S+ 0 0 34 -4,-2.6 3,-1.7 1,-0.2 -2,-0.2 0.933 108.2 51.4 -59.2 -48.5 45.4 18.2 -18.3 128 133 A A H 3<5S+ 0 0 87 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.835 113.4 46.3 -58.5 -34.1 46.0 19.5 -21.9 129 134 A N T 3<5S- 0 0 130 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.372 115.7-113.3 -89.5 1.9 48.5 16.6 -22.3 130 135 A G T < 5S- 0 0 36 -3,-1.7 264,-1.6 -4,-0.3 2,-0.3 0.663 77.9 -46.1 70.3 17.7 46.2 13.9 -20.9 131 136 A G E < +E 393 0B 10 -5,-3.2 2,-0.3 262,-0.3 262,-0.2 -0.838 62.6 177.4 124.4-162.8 48.7 13.6 -18.0 132 137 A G E -E 392 0B 33 260,-2.3 2,-1.1 -2,-0.3 260,-1.1 -0.939 57.4 -33.1 149.6-167.6 52.4 13.2 -17.5 133 138 A D E > -E 391 0B 47 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 -0.727 49.1-171.4 -90.2 102.3 54.9 13.0 -14.6 134 139 A I H >>S+ 0 0 0 -2,-1.1 5,-2.7 256,-1.1 4,-1.7 0.717 81.6 59.1 -64.5 -23.5 53.3 15.1 -11.9 135 140 A V H 4>S+ 0 0 3 255,-0.3 5,-2.7 3,-0.2 -1,-0.2 0.990 112.0 35.9 -68.6 -59.1 56.4 14.8 -9.8 136 141 A T H 45S+ 0 0 72 1,-0.2 -2,-0.2 3,-0.2 -1,-0.1 0.868 124.4 44.8 -60.6 -37.8 58.9 16.4 -12.3 137 142 A E H <5S- 0 0 91 -4,-2.3 -1,-0.2 3,-0.1 -2,-0.2 0.811 138.1 -12.7 -78.6 -32.1 56.2 18.8 -13.5 138 143 A L T X5S+ 0 0 1 -4,-1.7 4,-2.4 -5,-0.2 -3,-0.2 0.639 122.0 58.3-136.8 -55.3 54.8 20.0 -10.2 139 144 A F T 4 S+ 0 0 14 0, 0.0 4,-1.5 0, 0.0 3,-0.3 0.856 106.5 67.9 -63.4 -33.0 59.6 22.3 -8.3 142 147 A L H >X S+ 0 0 0 -4,-2.4 4,-1.6 1,-0.2 3,-0.7 0.940 99.5 45.2 -55.6 -57.6 56.8 23.6 -6.1 143 148 A P H 3> S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.809 107.2 60.6 -60.9 -23.5 58.3 23.1 -2.7 144 149 A S H 3X S+ 0 0 1 -4,-0.8 4,-2.4 -3,-0.3 -2,-0.2 0.893 103.3 50.7 -68.2 -38.0 61.6 24.6 -3.9 145 150 A M H <>S+ 0 0 0 -4,-2.4 5,-2.7 1,-0.2 3,-0.5 0.931 107.4 50.9 -56.2 -46.3 63.1 30.1 -1.7 149 154 A H H ><5S+ 0 0 35 -4,-2.3 3,-1.3 1,-0.2 -1,-0.2 0.912 108.7 50.2 -54.0 -48.9 60.4 32.4 -0.3 150 155 A Y H 3<5S+ 0 0 9 -4,-2.2 53,-1.5 1,-0.3 54,-0.4 0.720 111.0 50.0 -66.4 -20.6 61.2 31.5 3.3 151 156 A L T <<5S- 0 0 0 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.374 114.9-116.5 -96.2 1.4 64.9 32.2 2.6 152 157 A G T < 5 + 0 0 10 -3,-1.3 -3,-0.2 -4,-0.3 -2,-0.1 0.797 54.0 165.7 67.4 28.9 64.1 35.6 1.1 153 158 A V < - 0 0 3 -5,-2.7 -1,-0.2 -6,-0.2 -2,-0.1 -0.674 43.3-112.6 -74.3 122.4 65.4 34.6 -2.3 154 159 A P > - 0 0 18 0, 0.0 3,-2.4 0, 0.0 4,-0.3 -0.311 22.3-119.4 -54.9 140.8 64.3 37.1 -4.9 155 160 A E G > S+ 0 0 127 1,-0.3 3,-1.4 2,-0.2 4,-0.3 0.790 112.6 64.2 -52.3 -34.7 61.8 35.6 -7.4 156 161 A E G 3 S+ 0 0 167 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.730 103.6 48.3 -63.0 -22.4 64.2 36.4 -10.2 157 162 A D G <> S+ 0 0 39 -3,-2.4 4,-2.6 1,-0.2 -1,-0.3 0.387 81.4 99.4 -98.9 1.8 66.7 33.9 -8.7 158 163 A W H <> S+ 0 0 33 -3,-1.4 4,-2.1 -4,-0.3 -1,-0.2 0.856 80.4 51.5 -61.5 -37.6 64.3 31.0 -8.1 159 164 A T H > S+ 0 0 125 -4,-0.3 4,-1.5 -3,-0.2 -1,-0.2 0.940 113.2 44.2 -66.3 -46.8 65.4 29.1 -11.2 160 165 A Q H > S+ 0 0 106 -4,-0.2 4,-1.5 1,-0.2 3,-0.3 0.934 113.9 51.2 -59.8 -47.6 69.1 29.2 -10.3 161 166 A F H X S+ 0 0 1 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.849 105.7 55.6 -60.9 -35.4 68.3 28.4 -6.7 162 167 A D H X S+ 0 0 38 -4,-2.1 4,-2.7 -5,-0.2 -1,-0.2 0.854 101.3 58.6 -66.9 -35.3 66.2 25.4 -7.8 163 168 A G H X S+ 0 0 46 -4,-1.5 4,-1.5 -3,-0.3 -2,-0.2 0.949 110.6 41.5 -56.3 -49.9 69.2 24.0 -9.8 164 169 A W H X S+ 0 0 32 -4,-1.5 4,-2.3 1,-0.2 -2,-0.2 0.916 112.5 55.8 -63.8 -44.8 71.3 23.9 -6.6 165 170 A T H X S+ 0 0 0 -4,-2.3 4,-3.0 1,-0.2 5,-0.2 0.921 105.5 50.7 -52.2 -48.1 68.3 22.6 -4.6 166 171 A Q H X S+ 0 0 38 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.891 110.2 49.0 -66.6 -38.2 67.8 19.6 -6.8 167 172 A A H X S+ 0 0 38 -4,-1.5 4,-2.3 -5,-0.2 -1,-0.2 0.907 114.8 45.5 -62.2 -41.8 71.5 18.6 -6.7 168 173 A I H X S+ 0 0 2 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.921 111.5 50.9 -71.8 -41.4 71.5 18.8 -2.9 169 174 A V H X S+ 0 0 3 -4,-3.0 4,-1.3 2,-0.2 -1,-0.2 0.914 112.8 47.0 -60.1 -44.0 68.2 17.0 -2.5 170 175 A A H X S+ 0 0 64 -4,-2.2 4,-1.3 -5,-0.2 3,-0.4 0.943 115.4 45.0 -63.6 -47.9 69.5 14.1 -4.7 171 176 A A H < S+ 0 0 49 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.835 114.2 49.4 -63.9 -35.9 72.9 13.9 -2.9 172 177 A N H < S+ 0 0 81 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.720 107.7 57.4 -74.2 -23.6 71.2 14.1 0.6 173 178 A A H < 0 0 15 -4,-1.3 210,-0.2 -3,-0.4 209,-0.2 0.971 360.0 360.0 -76.2 -57.9 68.7 11.4 -0.2 174 179 A V < 0 0 99 -4,-1.3 206,-0.7 207,-0.1 -1,-0.2 -0.602 360.0 360.0 80.1 360.0 70.7 8.3 -1.2 175 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 176 185 A G 0 0 118 0, 0.0 -5,-0.1 0, 0.0 -4,-0.1 0.000 360.0 360.0 360.0 15.4 77.7 14.7 -4.3 177 186 A A > + 0 0 10 -6,-0.1 4,-3.9 -7,-0.1 5,-0.4 -0.135 360.0 142.3-141.2 42.2 76.7 18.3 -4.8 178 187 A L H > S+ 0 0 146 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.890 77.0 44.7 -56.6 -46.8 80.0 20.2 -4.5 179 188 A D H > S+ 0 0 132 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.918 119.2 43.4 -65.2 -42.1 79.2 22.8 -7.2 180 189 A A H > S+ 0 0 8 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.928 114.8 47.1 -66.6 -48.2 75.7 23.3 -5.8 181 190 A V H X S+ 0 0 48 -4,-3.9 4,-2.0 1,-0.2 -2,-0.2 0.887 118.3 44.3 -66.3 -36.7 76.7 23.4 -2.1 182 191 A G H X S+ 0 0 40 -4,-2.4 4,-2.3 -5,-0.4 -2,-0.2 0.923 114.4 46.9 -67.1 -48.0 79.5 25.8 -3.0 183 192 A S H X S+ 0 0 48 -4,-2.7 4,-2.8 -5,-0.2 -2,-0.2 0.879 115.6 46.9 -63.2 -40.2 77.4 28.0 -5.3 184 193 A M H X S+ 0 0 0 -4,-2.8 4,-2.9 2,-0.2 5,-0.2 0.948 112.4 46.7 -69.4 -48.0 74.6 28.2 -2.7 185 194 A M H X S+ 0 0 42 -4,-2.0 4,-1.2 -5,-0.3 -2,-0.2 0.889 115.8 49.0 -65.2 -33.9 76.7 29.0 0.2 186 195 A A H X S+ 0 0 64 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.917 110.9 48.7 -62.5 -48.8 78.4 31.6 -2.0 187 196 A Y H X S+ 0 0 41 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.894 111.0 50.4 -59.0 -46.9 75.1 33.1 -3.1 188 197 A F H X S+ 0 0 0 -4,-2.9 4,-2.9 2,-0.2 5,-0.2 0.794 100.3 63.0 -67.4 -27.5 73.8 33.3 0.4 189 198 A T H X S+ 0 0 73 -4,-1.2 4,-1.9 -5,-0.2 -1,-0.2 0.959 109.2 42.6 -58.2 -47.0 76.9 35.0 1.6 190 199 A G H X S+ 0 0 44 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.867 114.0 50.3 -64.5 -41.3 75.9 37.9 -0.8 191 200 A L H X S+ 0 0 7 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.912 108.8 51.5 -66.4 -41.8 72.3 37.8 0.2 192 201 A I H X S+ 0 0 9 -4,-2.9 4,-0.7 2,-0.2 -2,-0.2 0.939 109.8 50.6 -58.1 -45.9 73.1 37.9 3.9 193 202 A E H >< S+ 0 0 113 -4,-1.9 3,-1.1 -5,-0.2 4,-0.4 0.929 110.5 49.0 -57.4 -47.8 75.3 41.0 3.2 194 203 A R H >X S+ 0 0 95 -4,-2.3 4,-2.0 1,-0.2 3,-1.4 0.874 104.1 59.9 -59.8 -39.5 72.4 42.6 1.3 195 204 A R H 3< S+ 0 0 21 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.655 87.7 75.5 -67.1 -13.8 70.0 41.9 4.1 196 205 A R T << S+ 0 0 122 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.837 116.7 16.6 -62.8 -32.4 72.1 44.0 6.5 197 206 A T T <4 S+ 0 0 114 -3,-1.4 -2,-0.2 -4,-0.4 -1,-0.2 0.588 133.1 44.0-116.9 -17.7 70.8 47.1 4.8 198 207 A E S < S+ 0 0 99 -4,-2.0 2,-0.2 2,-0.0 -2,-0.1 -0.521 76.0 178.8-125.9 63.0 67.7 45.8 3.0 199 208 A P - 0 0 77 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 -0.455 3.4-175.2 -74.2 138.5 65.9 43.6 5.4 200 209 A A - 0 0 41 -2,-0.2 -2,-0.0 2,-0.1 0, 0.0 -0.227 43.5 -87.3-107.4-157.1 62.6 41.9 4.5 201 210 A D S S+ 0 0 99 -2,-0.1 -94,-0.1 4,-0.1 -49,-0.0 0.364 87.5 110.1-100.3 5.8 60.2 39.7 6.6 202 211 A D S > S- 0 0 11 1,-0.1 4,-2.5 -51,-0.1 5,-0.2 -0.182 83.1-101.8 -81.8 171.8 62.0 36.4 5.9 203 212 A A H > S+ 0 0 0 -53,-1.5 4,-2.0 -101,-0.3 -52,-0.1 0.869 120.4 48.3 -64.4 -39.4 64.0 34.1 8.1 204 213 A I H > S+ 0 0 0 -54,-0.4 4,-2.7 2,-0.2 5,-0.2 0.963 111.7 49.9 -67.0 -48.3 67.4 35.3 6.9 205 214 A S H > S+ 0 0 1 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.890 111.1 50.9 -52.9 -42.0 66.4 38.9 7.2 206 215 A H H X S+ 0 0 49 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.890 109.8 48.2 -65.6 -39.9 65.2 38.3 10.7 207 216 A L H <>S+ 0 0 0 -4,-2.0 5,-2.3 2,-0.2 -2,-0.2 0.930 114.6 46.3 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