==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 04-MAY-09 2WHF . COMPND 2 MOLECULE: PUTATIVE CYTOCHROME P450 130; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR L.M.PODUST,H.OUELLET,J.P.VON KRIES,P.R.ORTIZ DE MONTELLANO . 394 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16862.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 275 69.8 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 . 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 . 16 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 162 41.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.8 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 0 114 0, 0.0 17,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 140.0 59.2 -9.4 4.4 2 7 A H + 0 0 130 15,-0.1 2,-0.3 16,-0.1 20,-0.1 0.338 360.0 110.3-102.4 4.0 58.1 -8.5 8.0 3 8 A E S S- 0 0 132 1,-0.1 15,-0.1 18,-0.0 19,-0.0 -0.618 80.6-101.8 -83.1 135.1 61.7 -8.5 9.3 4 9 A F + 0 0 26 -2,-0.3 2,-0.3 14,-0.1 -1,-0.1 -0.254 55.2 151.7 -55.4 134.3 63.0 -5.0 10.2 5 10 A Q - 0 0 90 -3,-0.0 2,-0.2 26,-0.0 3,-0.1 -0.958 52.1 -99.1-155.5 148.3 65.4 -3.5 7.6 6 11 A L - 0 0 52 -2,-0.3 377,-0.1 1,-0.1 5,-0.1 -0.538 56.2-102.6 -67.7 138.2 66.2 0.1 6.8 7 12 A A - 0 0 12 375,-0.5 2,-0.3 -2,-0.2 374,-0.2 -0.190 38.4-175.2 -65.1 156.1 64.1 1.0 3.7 8 13 A T >> - 0 0 64 372,-0.1 4,-1.7 374,-0.1 3,-1.3 -0.852 48.8 -88.9-134.7 174.3 65.4 1.2 0.1 9 14 A A T 34 S+ 0 0 39 -2,-0.3 369,-0.3 1,-0.3 3,-0.2 0.884 128.6 54.3 -54.0 -34.9 63.6 2.3 -3.0 10 15 A E T 34 S+ 0 0 89 1,-0.2 -1,-0.3 2,-0.1 -3,-0.1 0.771 113.5 39.3 -72.6 -24.0 62.5 -1.3 -3.5 11 16 A T T X4 S+ 0 0 44 -3,-1.3 3,-0.6 1,-0.2 -1,-0.2 0.527 90.6 87.6-107.6 -4.0 60.9 -1.5 -0.0 12 17 A W T 3< S+ 0 0 2 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.1 0.793 72.6 74.6 -62.6 -23.9 59.3 1.9 0.2 13 18 A P T 3 S+ 0 0 64 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.914 115.1 9.1 -61.0 -37.8 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 -0.426 66.5 144.0-143.0 64.9 54.7 -1.2 1.5 15 20 A P >> + 0 0 9 0, 0.0 4,-1.8 0, 0.0 3,-0.5 0.587 54.2 94.8 -71.6 -7.8 56.6 -0.8 4.8 16 21 A W H 3> S+ 0 0 39 1,-0.3 4,-2.3 2,-0.2 5,-0.1 0.817 76.9 52.2 -65.8 -39.2 53.4 -1.0 6.8 17 22 A P H 3> S+ 0 0 44 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.888 110.3 50.3 -65.0 -34.8 53.2 -4.7 7.7 18 23 A M H <> S+ 0 0 20 -3,-0.5 4,-2.1 -4,-0.3 -2,-0.2 0.885 109.9 50.0 -69.4 -39.6 56.8 -4.6 9.0 19 24 A Y H X S+ 0 0 9 -4,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.910 110.7 51.4 -58.7 -40.2 55.9 -1.5 11.2 20 25 A R H X S+ 0 0 106 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.883 106.4 52.7 -69.1 -38.5 52.8 -3.5 12.4 21 26 A A H X S+ 0 0 26 -4,-2.2 4,-2.8 1,-0.2 5,-0.5 0.914 112.0 47.4 -62.8 -41.6 54.9 -6.5 13.3 22 27 A L H X S+ 0 0 11 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.961 111.2 48.9 -60.5 -53.7 57.2 -4.2 15.4 23 28 A R H < S+ 0 0 6 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.874 121.2 37.2 -55.9 -40.4 54.3 -2.4 17.2 24 29 A D H < S+ 0 0 50 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.854 131.0 21.7 -82.8 -39.8 52.7 -5.7 18.0 25 30 A H H < S+ 0 0 157 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.611 136.1 12.4-111.1 -15.1 55.7 -8.0 18.8 26 31 A D < + 0 0 60 -4,-2.7 3,-0.3 -5,-0.5 -2,-0.1 -0.312 56.4 168.2-162.9 70.7 58.6 -5.8 19.7 27 32 A P S S+ 0 0 30 0, 0.0 18,-1.1 0, 0.0 19,-0.5 0.671 86.7 45.0 -63.2 -20.2 57.8 -2.1 20.3 28 33 A V E S-A 44 0A 9 16,-0.2 2,-0.5 -6,-0.1 16,-0.2 -0.763 92.5-171.7-119.4 82.1 61.3 -1.5 21.7 29 34 A H E -A 43 0A 27 14,-2.4 14,-1.7 -2,-0.4 2,-0.7 -0.614 18.6-148.0 -93.3 122.5 63.2 -3.4 19.1 30 35 A H E -A 42 0A 70 -2,-0.5 2,-0.6 12,-0.2 12,-0.2 -0.769 11.8-163.4 -87.6 119.4 66.9 -4.1 19.2 31 36 A V E -A 41 0A 18 10,-3.0 10,-2.3 -2,-0.7 -26,-0.0 -0.897 8.2-177.8-101.4 119.3 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 -0.894 25.7-135.9-116.2 96.7 72.0 -5.9 15.8 33 38 A P > - 0 0 33 0, 0.0 3,-2.2 0, 0.0 6,-0.2 -0.323 8.4-143.0 -57.1 118.2 73.5 -5.6 12.2 34 39 A P T 3 S+ 0 0 135 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.883 100.6 42.9 -51.8 -39.7 74.9 -9.1 11.4 35 40 A Q T 3 S+ 0 0 100 1,-0.3 -3,-0.0 2,-0.1 0, 0.0 0.422 131.5 24.1 -86.0 4.0 77.9 -7.6 9.5 36 41 A R X + 0 0 109 -3,-2.2 3,-2.1 1,-0.0 -1,-0.3 -0.347 62.4 166.1-164.0 61.8 78.5 -4.9 12.1 37 42 A P G > S+ 0 0 63 0, 0.0 3,-1.0 0, 0.0 -2,-0.1 0.735 75.4 69.8 -62.6 -22.1 77.1 -5.9 15.6 38 43 A E G 3 S+ 0 0 109 1,-0.3 -6,-0.0 -5,-0.1 -2,-0.0 0.689 93.3 60.2 -58.7 -25.9 79.1 -3.0 17.1 39 44 A Y G < S+ 0 0 75 -3,-2.1 -1,-0.3 -6,-0.2 31,-0.1 -0.088 77.4 150.4-101.5 34.6 76.7 -0.7 15.4 40 45 A D < + 0 0 29 -3,-1.0 264,-0.5 -8,-0.1 2,-0.3 -0.282 17.2 170.6 -65.4 152.7 73.6 -2.0 17.2 41 46 A Y E -A 31 0A 12 -10,-2.3 -10,-3.0 262,-0.1 2,-0.3 -0.912 26.7-110.8-151.9 177.7 70.7 0.3 17.7 42 47 A Y E -Ab 30 305A 19 262,-2.6 264,-3.1 -2,-0.3 2,-0.4 -0.802 16.1-151.9-118.1 156.9 67.0 0.5 18.9 43 48 A V E -Ab 29 306A 0 -14,-1.7 -14,-2.4 -2,-0.3 2,-0.5 -0.990 1.9-159.7-132.3 126.4 63.8 1.2 17.1 44 49 A L E +Ab 28 307A 0 262,-2.9 264,-2.4 -2,-0.4 268,-0.2 -0.913 17.7 165.9-103.3 127.7 60.6 2.7 18.6 45 50 A S + 0 0 0 -18,-1.1 2,-0.2 -2,-0.5 -22,-0.2 0.567 43.5 91.5-122.3 -16.2 57.4 2.0 16.6 46 51 A R S > S- 0 0 71 -19,-0.5 4,-2.5 1,-0.1 5,-0.3 -0.616 72.7-128.3 -88.7 151.7 54.5 2.9 18.9 47 52 A H H > S+ 0 0 10 265,-0.3 4,-3.1 -2,-0.2 5,-0.3 0.894 105.5 52.2 -59.0 -47.0 52.9 6.3 19.1 48 53 A A H > S+ 0 0 66 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.902 114.7 42.3 -58.9 -40.9 53.2 6.7 22.8 49 54 A D H > S+ 0 0 32 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.872 115.8 46.6 -76.8 -41.2 56.8 6.0 22.9 50 55 A V H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.898 111.7 52.5 -69.5 -41.4 57.8 7.9 19.8 51 56 A W H X S+ 0 0 61 -4,-3.1 4,-1.8 -5,-0.3 -2,-0.2 0.948 114.5 41.5 -60.9 -47.4 55.8 11.0 21.0 52 57 A S H X S+ 0 0 66 -4,-2.0 4,-1.9 -5,-0.3 -2,-0.2 0.910 114.4 50.6 -68.9 -40.3 57.5 11.0 24.4 53 58 A A H < S+ 0 0 1 -4,-2.3 7,-0.2 2,-0.2 -1,-0.2 0.867 108.3 53.7 -63.5 -39.3 61.0 10.3 23.0 54 59 A A H < S+ 0 0 6 -4,-2.4 289,-0.2 1,-0.2 288,-0.2 0.929 112.9 43.2 -62.7 -45.2 60.6 13.1 20.5 55 60 A R H < S+ 0 0 159 -4,-1.8 2,-2.0 -5,-0.2 287,-0.3 0.839 98.2 78.3 -65.4 -37.3 59.8 15.6 23.2 56 61 A D X + 0 0 46 -4,-1.9 4,-2.9 1,-0.2 3,-0.4 -0.489 49.0 161.0 -85.7 78.1 62.5 14.4 25.6 57 62 A H T 4 + 0 0 47 -2,-2.0 -1,-0.2 1,-0.2 5,-0.1 0.754 69.4 64.3 -68.4 -25.8 65.5 16.0 24.2 58 63 A Q T 4 S+ 0 0 139 -3,-0.2 -1,-0.2 1,-0.2 3,-0.2 0.917 116.3 26.3 -63.6 -43.1 67.4 15.6 27.5 59 64 A T T 4 S+ 0 0 7 -3,-0.4 230,-2.1 1,-0.2 2,-0.8 0.855 127.1 47.6 -85.9 -38.9 67.3 11.8 27.2 60 65 A F E < S-C 288 0A 6 -4,-2.9 -1,-0.2 -7,-0.2 228,-0.2 -0.823 82.9-163.4-111.9 90.0 67.1 11.5 23.5 61 66 A S E -C 287 0A 8 226,-2.6 226,-2.4 -2,-0.8 3,-0.2 -0.459 24.2-164.8 -80.3 141.5 69.8 13.9 22.0 62 67 A S S > S+ 0 0 1 224,-0.2 3,-1.6 -2,-0.2 -1,-0.1 0.452 71.2 95.6 -92.0 -4.8 70.0 15.2 18.4 63 68 A A T 3 S+ 0 0 28 1,-0.3 -1,-0.1 224,-0.1 3,-0.1 0.601 80.2 50.0 -70.8 -11.8 73.6 16.3 18.9 64 69 A Q T 3 S- 0 0 100 1,-0.4 9,-0.7 -3,-0.2 -1,-0.3 0.454 122.1 -82.4-105.8 1.4 75.2 13.2 17.4 65 70 A G < - 0 0 0 -3,-1.6 -1,-0.4 7,-0.1 5,-0.0 -0.549 30.5 -99.7 121.6 171.3 73.2 13.1 14.2 66 71 A L S S+ 0 0 19 -2,-0.2 219,-3.0 -3,-0.1 2,-0.2 0.280 88.7 76.8-115.2 6.6 69.8 11.9 13.0 67 72 A T S S- 0 0 32 2,-0.2 5,-0.1 217,-0.2 238,-0.1 -0.621 85.1-112.8-107.2 174.3 70.6 8.5 11.3 68 73 A V S S+ 0 0 13 -2,-0.2 2,-0.7 236,-0.1 236,-0.2 0.415 85.5 106.3 -83.6 3.6 71.4 5.1 12.8 69 74 A N > - 0 0 73 2,-0.0 3,-1.5 1,-0.0 -2,-0.2 -0.742 68.2-138.3 -90.9 114.2 75.0 5.4 11.5 70 75 A Y T 3 S+ 0 0 27 -2,-0.7 -2,-0.1 1,-0.3 -5,-0.0 -0.281 90.8 31.1 -65.1 151.5 77.5 6.0 14.3 71 76 A G T 3> S+ 0 0 44 -7,-0.1 4,-2.3 1,-0.1 -1,-0.3 0.564 78.5 134.9 73.1 3.5 80.1 8.6 13.3 72 77 A E H <> + 0 0 13 -3,-1.5 4,-2.3 1,-0.2 5,-0.3 0.875 66.6 53.7 -43.5 -50.6 77.6 10.4 11.0 73 78 A L H >>S+ 0 0 17 -9,-0.7 5,-2.5 1,-0.2 4,-1.5 0.907 114.1 38.2 -62.7 -48.8 78.6 13.8 12.2 74 79 A E H 45S+ 0 0 138 3,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.854 114.0 57.3 -70.7 -35.0 82.3 13.5 11.6 75 80 A M H <5S+ 0 0 141 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.850 114.9 35.3 -64.7 -40.2 81.7 11.6 8.4 76 81 A I H <5S- 0 0 74 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.702 113.7-121.4 -83.7 -22.0 79.6 14.4 6.8 77 82 A G T <5 + 0 0 53 -4,-1.5 -3,-0.2 -5,-0.3 4,-0.2 0.839 69.8 129.8 88.2 38.4 81.8 17.0 8.5 78 83 A L < + 0 0 58 -5,-2.5 -4,-0.2 -6,-0.2 -5,-0.1 0.182 33.9 101.6-110.9 13.7 79.2 18.8 10.6 79 84 A H S S+ 0 0 109 -6,-0.4 -1,-0.1 1,-0.2 -5,-0.1 0.950 79.9 47.9 -65.2 -49.3 80.8 18.9 14.1 80 85 A D S S+ 0 0 135 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.914 130.6 15.5 -66.6 -43.6 82.2 22.4 14.2 81 86 A T S S- 0 0 56 -4,-0.2 -1,-0.3 141,-0.1 -2,-0.1 -0.713 85.2-172.1-128.6 77.4 79.0 24.3 13.0 82 87 A P - 0 0 34 0, 0.0 -3,-0.1 0, 0.0 144,-0.1 -0.374 27.3-106.9 -74.5 146.7 76.2 21.7 13.3 83 88 A P > - 0 0 13 0, 0.0 3,-2.2 0, 0.0 144,-0.1 -0.271 32.9-102.5 -71.0 167.0 72.8 22.6 11.9 84 89 A M G > S+ 0 0 12 1,-0.3 3,-1.6 2,-0.2 12,-0.1 0.797 120.1 63.3 -64.9 -26.6 70.0 23.5 14.2 85 90 A V G 3 S+ 0 0 51 1,-0.3 -1,-0.3 -22,-0.0 -20,-0.1 0.592 106.1 47.0 -73.7 -8.0 68.4 20.0 13.7 86 91 A M G < S+ 0 0 18 -3,-2.2 2,-0.4 -23,-0.1 -1,-0.3 -0.008 96.3 92.3-120.7 25.9 71.6 18.5 15.3 87 92 A Q < - 0 0 27 -3,-1.6 -23,-0.0 -23,-0.0 -25,-0.0 -0.930 60.8-150.4-114.0 143.0 71.7 20.9 18.3 88 93 A D > - 0 0 37 -2,-0.4 4,-2.1 -26,-0.1 3,-0.5 -0.762 39.2 -60.3 -99.2 159.4 70.1 20.4 21.7 89 94 A P T 4 S+ 0 0 30 0, 0.0 -1,-0.0 0, 0.0 253,-0.0 -0.528 116.5 34.3 -63.3 144.5 68.8 23.1 24.0 90 95 A P T >> S+ 0 0 111 0, 0.0 4,-0.8 0, 0.0 3,-0.6 -0.979 127.2 42.4 -83.0 -17.8 70.1 25.3 25.3 91 96 A V H 3> S+ 0 0 104 -3,-0.5 4,-0.7 1,-0.2 3,-0.3 0.930 118.6 48.4 -50.2 -44.8 72.4 25.8 22.3 92 97 A H H 3X S+ 0 0 5 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.798 98.2 74.5 -67.5 -27.6 69.4 25.2 19.9 93 98 A T H <> S+ 0 0 74 -3,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.877 92.3 42.6 -63.1 -53.1 67.1 27.6 21.7 94 99 A E H X S+ 0 0 107 -4,-0.8 4,-2.5 -3,-0.3 5,-0.2 0.955 116.6 47.1 -64.7 -45.5 68.3 31.1 20.8 95 100 A F H X S+ 0 0 27 -4,-0.7 4,-3.1 1,-0.2 5,-0.3 0.946 111.6 51.4 -61.2 -45.9 68.9 30.5 17.2 96 101 A R H X S+ 0 0 48 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.917 109.8 51.3 -55.6 -42.4 65.5 28.7 16.9 97 102 A K H X S+ 0 0 108 -4,-2.3 4,-0.7 -5,-0.2 -1,-0.2 0.934 113.2 44.3 -62.6 -42.4 63.9 31.8 18.5 98 103 A L H >< S+ 0 0 14 -4,-2.5 3,-1.1 1,-0.2 4,-0.2 0.945 115.4 45.2 -71.9 -42.4 65.6 34.2 16.1 99 104 A V H >< S+ 0 0 0 -4,-3.1 3,-2.4 1,-0.3 -1,-0.2 0.843 99.9 70.4 -73.8 -26.6 64.9 32.2 13.0 100 105 A S H >< S+ 0 0 33 -4,-2.3 3,-2.8 -5,-0.3 -1,-0.3 0.771 80.7 75.2 -57.9 -27.4 61.3 31.5 14.0 101 106 A R T << S+ 0 0 101 -3,-1.1 -1,-0.3 -4,-0.7 3,-0.2 0.725 92.4 55.9 -58.5 -20.7 60.6 35.2 13.4 102 107 A G T < S+ 0 0 0 -3,-2.4 101,-0.4 -4,-0.2 -1,-0.3 0.342 98.7 66.5 -90.5 6.5 60.7 34.2 9.7 103 108 A F < + 0 0 34 -3,-2.8 -1,-0.2 99,-0.1 246,-0.1 -0.574 69.3 121.9-131.9 66.8 58.0 31.5 10.2 104 109 A T S >> S- 0 0 51 -2,-0.2 4,-1.2 -3,-0.2 3,-0.8 -0.735 78.9 -91.9-117.4 173.0 54.7 33.3 11.0 105 110 A P H 3> S+ 0 0 89 0, 0.0 4,-2.6 0, 0.0 3,-0.4 0.890 121.5 64.4 -54.6 -37.4 51.4 33.3 9.3 106 111 A R H 3> S+ 0 0 146 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.917 100.0 51.1 -50.9 -47.6 52.4 36.3 7.2 107 112 A Q H <> S+ 0 0 8 -3,-0.8 4,-0.7 1,-0.2 -1,-0.2 0.854 111.8 45.2 -65.4 -33.0 55.1 34.4 5.5 108 113 A V H X S+ 0 0 16 -4,-1.2 4,-1.0 -3,-0.4 3,-0.3 0.878 113.4 52.5 -72.1 -37.3 52.8 31.5 4.5 109 114 A E H < S+ 0 0 126 -4,-2.6 3,-0.5 -5,-0.2 -2,-0.2 0.906 104.7 54.5 -65.3 -42.4 50.1 34.0 3.4 110 115 A T H < S+ 0 0 79 -4,-2.5 4,-0.2 1,-0.2 -1,-0.2 0.752 112.4 41.1 -68.0 -24.5 52.4 36.0 1.1 111 116 A V H >X S+ 0 0 1 -4,-0.7 4,-2.2 -3,-0.3 3,-0.6 0.636 91.3 87.9 -96.5 -11.7 53.6 33.0 -1.0 112 117 A E H 3X S+ 0 0 35 -4,-1.0 4,-2.7 -3,-0.5 5,-0.2 0.894 86.6 50.5 -60.2 -43.0 50.3 31.2 -1.3 113 118 A P H 3> S+ 0 0 88 0, 0.0 4,-2.4 0, 0.0 -1,-0.3 0.854 110.6 51.3 -62.8 -30.3 49.1 33.0 -4.4 114 119 A T H <> S+ 0 0 40 -3,-0.6 4,-2.1 -4,-0.2 -2,-0.2 0.920 110.1 49.1 -70.8 -40.1 52.4 32.2 -6.1 115 120 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.950 111.8 48.8 -60.3 -46.1 52.0 28.6 -5.1 116 121 A R H X S+ 0 0 83 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.920 108.7 52.7 -64.3 -46.5 48.5 28.5 -6.5 117 122 A K H X S+ 0 0 133 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.927 112.9 44.9 -52.1 -48.1 49.5 30.2 -9.8 118 123 A F H X S+ 0 0 24 -4,-2.1 4,-2.5 2,-0.2 5,-0.3 0.909 111.0 51.6 -66.9 -44.0 52.2 27.6 -10.4 119 124 A V H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.958 112.4 47.9 -55.9 -50.4 50.1 24.6 -9.4 120 125 A V H X S+ 0 0 30 -4,-2.9 4,-2.3 1,-0.2 5,-0.3 0.942 110.2 51.5 -56.5 -51.7 47.4 25.8 -11.9 121 126 A E H X S+ 0 0 71 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.924 115.9 40.5 -52.9 -45.1 50.0 26.3 -14.7 122 127 A R H X S+ 0 0 82 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.859 113.2 51.6 -76.2 -36.9 51.4 22.9 -14.4 123 128 A L H X S+ 0 0 2 -4,-2.8 4,-2.5 -5,-0.3 -1,-0.2 0.848 110.7 50.4 -66.4 -33.6 48.1 21.0 -13.8 124 129 A E H X S+ 0 0 72 -4,-2.3 4,-2.7 -5,-0.3 -2,-0.2 0.894 109.9 49.6 -72.6 -38.6 46.7 22.7 -17.0 125 130 A K H X S+ 0 0 112 -4,-1.8 4,-1.7 -5,-0.3 6,-0.2 0.936 112.0 48.8 -61.3 -44.7 49.7 21.7 -19.0 126 131 A L H <>S+ 0 0 5 -4,-2.4 5,-2.8 1,-0.2 3,-0.3 0.951 111.4 49.5 -60.9 -47.1 49.4 18.1 -17.7 127 132 A R H ><5S+ 0 0 32 -4,-2.5 3,-2.3 1,-0.2 -1,-0.2 0.931 108.1 52.9 -56.8 -48.6 45.6 18.1 -18.5 128 133 A A H 3<5S+ 0 0 90 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.849 112.5 45.8 -58.1 -34.9 46.3 19.4 -22.1 129 134 A N T 3<5S- 0 0 133 -4,-1.7 -1,-0.3 -3,-0.3 -2,-0.2 0.391 117.4-115.7 -86.1 2.0 48.8 16.6 -22.6 130 135 A G T < 5S- 0 0 36 -3,-2.3 264,-1.9 -4,-0.2 2,-0.3 0.628 76.9 -40.3 69.4 12.4 46.3 14.1 -21.0 131 136 A G E < +E 393 0B 12 -5,-2.8 2,-0.3 262,-0.3 262,-0.2 -0.861 59.7 179.3 134.6-168.9 48.8 13.5 -18.2 132 137 A G E -E 392 0B 31 260,-2.2 260,-1.1 -2,-0.3 2,-1.0 -0.913 59.1 -38.9 156.3-169.6 52.5 13.2 -17.6 133 138 A D E > -E 391 0B 39 -2,-0.3 4,-2.5 258,-0.2 5,-0.3 -0.698 48.1-163.9 -86.0 107.7 54.7 12.7 -14.5 134 139 A I H >>S+ 0 0 0 256,-1.6 5,-2.5 -2,-1.0 4,-0.9 0.750 87.4 55.5 -67.0 -20.1 53.0 14.9 -11.9 135 140 A V H >4>S+ 0 0 3 255,-0.4 5,-2.7 3,-0.2 3,-0.6 0.980 112.3 38.6 -71.7 -56.7 56.2 14.6 -9.8 136 141 A T H 345S+ 0 0 68 1,-0.2 -2,-0.2 3,-0.2 -1,-0.1 0.877 122.1 44.8 -56.4 -42.3 58.6 15.9 -12.5 137 142 A E H 3<5S- 0 0 87 -4,-2.5 -1,-0.2 3,-0.1 -2,-0.2 0.645 138.8 -14.1 -82.5 -15.6 56.1 18.5 -13.7 138 143 A L T > S+ 0 0 17 0, 0.0 4,-1.2 0, 0.0 3,-0.6 0.843 104.8 69.7 -63.1 -34.2 59.7 22.1 -8.5 142 147 A L H >X S+ 0 0 0 -4,-2.6 4,-1.2 1,-0.2 3,-1.0 0.934 96.3 47.3 -53.0 -55.6 56.9 23.5 -6.3 143 148 A P H 3> S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.792 102.6 65.2 -63.2 -22.6 58.5 23.1 -2.9 144 149 A S H <>S+ 0 0 0 -4,-2.7 5,-2.5 1,-0.2 3,-0.6 0.949 107.6 50.4 -56.8 -45.5 63.3 30.2 -1.8 149 154 A H H ><5S+ 0 0 42 -4,-2.4 3,-1.4 1,-0.2 -1,-0.2 0.912 109.0 50.8 -55.4 -45.2 60.6 32.5 -0.4 150 155 A Y H 3<5S+ 0 0 7 -4,-2.2 53,-1.6 1,-0.3 54,-0.4 0.727 110.6 49.7 -70.9 -19.0 61.4 31.5 3.2 151 156 A L T <<5S- 0 0 0 -4,-1.6 -1,-0.3 -3,-0.6 -2,-0.2 0.364 114.3-118.2 -94.6 0.1 65.1 32.3 2.5 152 157 A G T < 5 + 0 0 11 -3,-1.4 -3,-0.2 -4,-0.3 -2,-0.1 0.798 53.0 166.1 64.4 30.4 64.2 35.7 1.0 153 158 A V < - 0 0 6 -5,-2.5 -1,-0.2 -6,-0.2 -2,-0.1 -0.637 43.5-111.0 -75.3 124.7 65.7 34.7 -2.4 154 159 A P > - 0 0 26 0, 0.0 3,-2.6 0, 0.0 4,-0.3 -0.342 23.2-119.4 -55.4 141.6 64.5 37.2 -5.0 155 160 A E G > S+ 0 0 126 1,-0.3 3,-1.6 2,-0.2 4,-0.4 0.808 111.5 65.3 -55.3 -34.7 62.1 35.7 -7.5 156 161 A E G 3 S+ 0 0 170 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.645 103.7 47.2 -60.9 -18.1 64.4 36.4 -10.4 157 162 A D G <> S+ 0 0 38 -3,-2.6 4,-2.4 1,-0.1 -1,-0.3 0.306 81.2 99.8-106.8 6.5 67.0 34.0 -8.9 158 163 A W H <> S+ 0 0 32 -3,-1.6 4,-2.7 -4,-0.3 5,-0.2 0.864 80.4 52.4 -65.3 -37.5 64.5 31.1 -8.2 159 164 A T H > S+ 0 0 126 -4,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.944 112.4 44.2 -63.7 -45.5 65.5 29.2 -11.3 160 165 A Q H > S+ 0 0 107 -4,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.902 114.9 49.9 -62.6 -41.7 69.2 29.3 -10.5 161 166 A F H X S+ 0 0 1 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.888 106.0 55.8 -66.4 -39.5 68.4 28.4 -6.9 162 167 A D H X S+ 0 0 39 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.867 103.6 56.9 -62.7 -33.3 66.2 25.4 -8.0 163 168 A G H X S+ 0 0 43 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.954 110.0 41.5 -58.3 -49.1 69.2 24.1 -9.9 164 169 A W H X S+ 0 0 27 -4,-1.6 4,-2.3 1,-0.2 -2,-0.2 0.916 114.3 55.8 -63.5 -42.8 71.4 24.0 -6.8 165 170 A T H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 5,-0.3 0.931 105.5 48.0 -56.8 -50.1 68.5 22.6 -4.9 166 171 A Q H X S+ 0 0 38 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.905 112.1 50.9 -63.5 -39.0 67.8 19.6 -7.1 167 172 A A H X S+ 0 0 40 -4,-1.7 4,-2.2 -5,-0.2 -1,-0.2 0.931 113.7 44.1 -57.5 -49.7 71.5 18.7 -7.1 168 173 A I H X S+ 0 0 4 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.925 112.0 51.5 -65.2 -44.4 71.7 18.9 -3.3 169 174 A V H X S+ 0 0 3 -4,-3.0 4,-0.7 1,-0.2 3,-0.2 0.939 112.5 46.9 -60.2 -44.4 68.4 17.0 -2.7 170 175 A A H >X S+ 0 0 67 -4,-2.1 3,-1.1 -5,-0.3 4,-0.6 0.947 113.1 47.3 -61.3 -50.1 69.5 14.2 -5.0 171 176 A A H 3< S+ 0 0 47 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.769 114.6 49.4 -61.4 -25.8 73.0 13.9 -3.5 172 177 A N H 3< S+ 0 0 84 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.534 92.6 76.1 -95.9 -10.2 71.5 13.9 0.0 173 178 A A H << 0 0 24 -3,-1.1 210,-0.3 -4,-0.7 209,-0.2 0.995 360.0 360.0 -72.6 -65.9 68.8 11.3 -0.3 174 179 A V < 0 0 109 -4,-0.6 -1,-0.1 207,-0.2 207,-0.1 -0.651 360.0 360.0 -84.0 360.0 70.5 7.9 -0.2 175 ! 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 0 111 0, 0.0 3,-0.1 0, 0.0 -4,-0.1 0.000 360.0 360.0 360.0 2.3 77.9 14.5 -4.2 177 186 A A > + 0 0 13 -6,-0.1 4,-2.7 1,-0.1 5,-0.2 -0.226 360.0 149.8-147.8 46.1 76.9 18.0 -5.3 178 187 A L H > S+ 0 0 146 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.830 72.6 50.6 -63.5 -38.0 80.0 20.1 -4.7 179 188 A D H > S+ 0 0 145 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.923 114.2 46.9 -61.2 -46.9 79.4 22.7 -7.5 180 189 A A H > S+ 0 0 9 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.909 110.0 52.5 -61.6 -44.0 75.9 23.3 -6.1 181 190 A V H X S+ 0 0 43 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.925 114.0 42.9 -58.7 -43.5 77.1 23.5 -2.6 182 191 A G H X S+ 0 0 40 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.876 112.1 52.4 -71.4 -39.0 79.6 26.2 -3.5 183 192 A S H X S+ 0 0 50 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.930 115.0 44.1 -59.7 -43.8 77.2 28.1 -5.8 184 193 A M H X S+ 0 0 0 -4,-2.6 4,-2.9 -5,-0.2 5,-0.3 0.940 112.5 48.7 -71.5 -42.0 74.8 28.2 -2.9 185 194 A M H X S+ 0 0 47 -4,-2.8 4,-1.8 -5,-0.2 -1,-0.2 0.912 115.2 46.9 -67.8 -32.8 77.3 29.1 -0.3 186 195 A A H X S+ 0 0 68 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.906 113.0 48.7 -68.1 -41.2 78.6 31.9 -2.6 187 196 A Y H X S+ 0 0 42 -4,-2.6 4,-2.3 -5,-0.2 -2,-0.2 0.947 113.6 45.4 -65.5 -50.5 75.2 33.2 -3.4 188 197 A F H X S+ 0 0 0 -4,-2.9 4,-2.9 2,-0.2 5,-0.2 0.842 105.1 59.6 -67.2 -32.5 74.0 33.2 0.2 189 198 A T H X S+ 0 0 75 -4,-1.8 4,-1.9 -5,-0.3 -1,-0.2 0.961 111.4 44.3 -55.9 -46.8 77.2 34.9 1.5 190 199 A G H X S+ 0 0 42 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.920 113.0 49.6 -58.6 -47.0 76.2 37.7 -0.9 191 200 A L H X S+ 0 0 8 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.896 108.4 53.7 -62.6 -39.8 72.5 37.7 0.1 192 201 A I H X S+ 0 0 7 -4,-2.9 4,-0.6 1,-0.2 -1,-0.2 0.967 108.7 48.8 -60.2 -49.0 73.4 37.9 3.8 193 202 A E H >< S+ 0 0 119 -4,-1.9 3,-1.2 -5,-0.2 4,-0.4 0.911 111.0 51.1 -57.4 -44.0 75.6 40.9 3.2 194 203 A R H >X S+ 0 0 97 -4,-2.5 4,-1.8 1,-0.3 3,-1.7 0.899 102.4 59.6 -61.1 -41.2 72.8 42.6 1.2 195 204 A R H 3< S+ 0 0 22 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.633 87.0 78.1 -66.0 -9.3 70.2 41.9 4.0 196 205 A R T << S+ 0 0 118 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.843 115.9 14.3 -65.1 -29.2 72.4 44.0 6.4 197 206 A T T <4 S+ 0 0 116 -3,-1.7 -2,-0.2 -4,-0.4 -1,-0.2 0.519 133.1 47.3-122.2 -14.8 71.0 47.2 4.8 198 207 A E S < S+ 0 0 96 -4,-1.8 -2,-0.2 2,-0.0 -1,-0.1 -0.498 76.9 177.0-130.5 60.9 68.0 45.9 2.9 199 208 A P - 0 0 78 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 -0.320 5.3-177.4 -70.1 143.8 66.2 43.6 5.3 200 209 A A - 0 0 43 2,-0.1 -2,-0.0 -2,-0.0 0, 0.0 -0.442 45.1 -87.6-119.4-157.0 62.9 41.9 4.5 201 210 A D S S+ 0 0 92 -2,-0.2 -94,-0.1 4,-0.1 -49,-0.0 0.360 86.7 111.9-100.5 8.6 60.6 39.7 6.6 202 211 A D S > S- 0 0 9 1,-0.1 4,-3.2 -51,-0.1 5,-0.2 -0.162 81.8-102.9 -82.3 172.4 62.3 36.4 5.8 203 212 A A H > S+ 0 0 0 -53,-1.6 4,-2.1 -101,-0.4 -52,-0.1 0.852 120.1 47.8 -64.0 -38.5 64.3 34.2 8.0 204 213 A I H > S+ 0 0 0 -54,-0.4 4,-2.6 2,-0.2 5,-0.2 0.974 113.6 47.3 -70.6 -49.7 67.7 35.3 6.7 205 214 A S H > S+ 0 0 0 1,-0.2 4,-3.7 2,-0.2 5,-0.3 0.917 112.0 51.5 -51.4 -48.0 66.8 39.0 7.0 206 215 A H H X S+ 0 0 45 -4,-3.2 4,-1.7 1,-0.2 -1,-0.2 0.908 109.6 49.3 -61.9 -41.2 65.5 38.4 10.5 207 216 A L H <>S+ 0 0 0 -4,-2.1 5,-2.4 -5,-0.2 -1,-0.2 0.899 115.1 44.2 -61.5 -43.7 68.7 36.6 11.5 208 217 A V H ><5S+ 0 0 17 -4,-2.6 3,-2.6 1,-0.2 -2,-0.2 0.963 111.3 52.4 -66.3 -47.3 70.8 39.4 10.2 209 218 A A H 3<5S+ 0 0 77 -4,-3.7 -2,-0.2 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