==== 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 25-APR-08 3CXZ . COMPND 2 MOLECULE: CYTOCHROME P450 121; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR D.LEYS . 394 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17072.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 263 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 7.6 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 . 1 0.3 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 . 15 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 148 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 1 1 1 2 1 2 2 0 0 1 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 3 3 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 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 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 3 A A 0 0 158 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 137.2 13.3 -9.6 13.5 2 4 A T - 0 0 141 1,-0.0 3,-0.1 3,-0.0 2,-0.0 -0.913 360.0-107.7-125.6 154.8 11.2 -6.5 13.9 3 5 A V - 0 0 108 -2,-0.3 3,-0.1 1,-0.1 2,-0.1 -0.298 46.3 -82.3 -74.8 159.5 8.8 -4.9 11.5 4 6 A L - 0 0 44 1,-0.1 29,-0.2 28,-0.1 -1,-0.1 -0.396 65.6 -85.2 -56.3 135.6 9.3 -1.6 9.6 5 7 A L - 0 0 59 26,-0.3 28,-2.4 27,-0.1 2,-0.3 -0.219 51.2-138.7 -51.4 126.9 8.5 1.3 12.0 6 8 A E B -a 33 0A 126 26,-0.2 28,-0.2 -3,-0.1 -1,-0.1 -0.635 17.3-112.7 -92.1 144.6 4.8 2.0 11.8 7 9 A V S S+ 0 0 16 26,-2.3 28,-0.2 -2,-0.3 2,-0.1 -0.939 84.4 46.1-120.1 151.3 3.1 5.4 11.7 8 10 A P - 0 0 65 0, 0.0 3,-0.1 0, 0.0 272,-0.1 0.533 66.7-158.3 -77.9 164.1 1.3 7.1 13.3 9 11 A F - 0 0 58 1,-0.3 2,-0.3 270,-0.2 -3,-0.1 0.911 66.8 -11.4 -75.4 -48.0 3.2 6.7 16.7 10 12 A S - 0 0 43 269,-0.2 -1,-0.3 2,-0.1 370,-0.0 -0.941 44.8-144.6-155.4 139.3 0.4 7.6 19.2 11 13 A A + 0 0 29 -2,-0.3 2,-0.3 -3,-0.1 375,-0.2 0.535 68.2 114.8 -78.4 -8.7 -3.0 9.1 19.1 12 14 A R - 0 0 69 1,-0.1 3,-0.2 366,-0.1 -2,-0.1 -0.505 44.9-172.1 -68.5 130.8 -2.4 10.9 22.4 13 15 A G S S+ 0 0 9 -2,-0.3 263,-0.4 1,-0.2 -1,-0.1 0.257 70.0 74.7-106.7 10.0 -2.5 14.7 21.8 14 16 A D S S+ 0 0 43 1,-0.2 2,-0.3 261,-0.1 -1,-0.2 0.532 103.7 22.2 -99.6 -9.9 -1.3 15.8 25.3 15 17 A R S S- 0 0 85 -3,-0.2 -1,-0.2 261,-0.1 3,-0.0 -0.988 73.3-121.9-154.6 146.7 2.3 14.8 25.0 16 18 A I - 0 0 45 -2,-0.3 -3,-0.1 -3,-0.1 5,-0.0 -0.787 41.1-107.6 -87.7 136.9 4.9 14.2 22.2 17 19 A P >> - 0 0 36 0, 0.0 3,-1.8 0, 0.0 4,-0.6 -0.389 17.5-128.8 -62.1 138.0 6.5 10.7 22.3 18 20 A D H 3> S+ 0 0 148 1,-0.3 4,-1.3 2,-0.2 3,-0.5 0.791 106.5 72.6 -51.5 -29.5 10.1 10.7 23.4 19 21 A A H 3> S+ 0 0 53 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.769 83.0 65.5 -61.3 -28.3 10.7 8.7 20.2 20 22 A V H <> S+ 0 0 1 -3,-1.8 4,-2.7 1,-0.2 -1,-0.2 0.936 102.3 47.0 -63.3 -44.4 10.2 11.8 18.0 21 23 A A H X S+ 0 0 49 -4,-0.6 4,-2.2 -3,-0.5 -1,-0.2 0.881 111.7 51.5 -65.2 -37.6 13.3 13.5 19.3 22 24 A E H X S+ 0 0 82 -4,-1.3 4,-2.6 2,-0.2 5,-0.3 0.914 112.0 46.1 -62.4 -45.1 15.3 10.3 18.9 23 25 A L H X S+ 0 0 23 -4,-2.4 4,-3.0 2,-0.2 -2,-0.2 0.931 111.7 51.6 -62.4 -46.3 14.2 9.9 15.3 24 26 A R H < S+ 0 0 21 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.922 115.2 42.6 -59.2 -41.3 14.9 13.6 14.5 25 27 A T H < S+ 0 0 124 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.922 126.0 30.5 -67.7 -47.1 18.4 13.2 15.9 26 28 A R H < S+ 0 0 83 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.827 139.1 2.9 -87.0 -37.2 19.3 9.9 14.4 27 29 A E < - 0 0 84 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 -0.532 56.8-179.5-158.1 74.0 17.3 9.8 11.1 28 30 A P S S+ 0 0 36 0, 0.0 16,-2.6 0, 0.0 17,-0.6 0.585 86.3 37.6 -68.3 -10.1 15.4 12.9 10.3 29 31 A I E S+ B 0 43A 6 14,-0.2 2,-0.3 15,-0.1 14,-0.2 -0.952 84.6 151.4-129.9 121.6 14.2 11.3 7.1 30 32 A R E - B 0 42A 55 12,-2.0 12,-3.2 -2,-0.4 2,-0.2 -0.990 45.2 -96.0-150.2 157.5 13.4 7.6 7.4 31 33 A K E + B 0 41A 29 -2,-0.3 -26,-0.3 10,-0.2 2,-0.3 -0.489 43.7 167.4 -77.7 139.1 11.3 4.9 6.0 32 34 A V E - B 0 40A 0 8,-2.7 8,-2.1 -2,-0.2 2,-0.5 -0.894 32.2-118.4-139.7 168.7 8.1 3.9 7.7 33 35 A R E -aB 6 39A 86 -28,-2.4 -26,-2.3 -2,-0.3 6,-0.2 -0.959 26.4-146.2-112.8 131.4 4.9 1.8 7.0 34 36 A T > - 0 0 6 4,-2.8 3,-2.0 -2,-0.5 38,-0.1 -0.326 35.0 -93.5 -87.5 175.1 1.5 3.5 6.9 35 37 A I T 3 S+ 0 0 58 36,-0.6 135,-0.1 1,-0.3 37,-0.1 0.701 125.2 57.3 -63.9 -19.7 -1.8 2.0 8.0 36 38 A T T 3 S- 0 0 50 34,-0.5 -1,-0.3 35,-0.4 3,-0.1 0.605 120.1-107.2 -82.5 -11.0 -2.4 0.9 4.4 37 39 A G S < S+ 0 0 38 -3,-2.0 -2,-0.1 1,-0.4 34,-0.1 0.277 77.2 135.3 95.9 -8.3 0.8 -1.2 4.3 38 40 A A - 0 0 17 32,-0.5 -4,-2.8 -5,-0.1 -1,-0.4 -0.357 54.5-123.3 -67.8 152.9 2.5 1.4 2.0 39 41 A E E +B 33 0A 104 -6,-0.2 263,-0.5 -3,-0.1 2,-0.3 -0.676 36.3 169.9 -89.1 153.0 6.0 2.5 2.6 40 42 A A E -B 32 0A 2 -8,-2.1 -8,-2.7 -2,-0.3 2,-0.6 -0.974 36.8-109.6-153.8 163.2 6.8 6.2 3.1 41 43 A W E -Bc 31 303A 40 261,-2.6 263,-3.2 -2,-0.3 2,-0.6 -0.905 28.4-152.9 -99.4 119.3 9.5 8.6 4.1 42 44 A L E -Bc 30 304A 2 -12,-3.2 -12,-2.0 -2,-0.6 2,-0.5 -0.824 8.3-160.8 -94.9 123.1 8.8 10.3 7.4 43 45 A V E +Bc 29 305A 0 261,-2.9 263,-2.5 -2,-0.6 -14,-0.2 -0.906 18.9 165.3-110.2 126.9 10.5 13.7 7.7 44 46 A S + 0 0 0 -16,-2.6 2,-0.3 -2,-0.5 -20,-0.1 0.395 40.9 88.6-132.3 3.0 10.9 15.1 11.2 45 47 A S S > S- 0 0 14 -17,-0.6 4,-2.8 1,-0.1 265,-0.3 -0.774 73.9-124.4-101.4 153.4 13.4 18.0 11.3 46 48 A Y H > S+ 0 0 23 263,-0.4 4,-2.4 -2,-0.3 5,-0.2 0.931 110.6 51.3 -56.9 -46.1 12.5 21.6 10.8 47 49 A A H > S+ 0 0 63 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.919 115.1 39.6 -60.5 -47.0 15.0 22.0 8.0 48 50 A L H > S+ 0 0 20 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.869 113.1 54.7 -76.7 -33.7 13.8 19.0 6.0 49 51 A C H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.926 111.0 46.3 -60.7 -45.0 10.1 19.6 6.7 50 52 A T H X S+ 0 0 18 -4,-2.4 4,-2.0 -5,-0.3 -2,-0.2 0.925 110.0 54.2 -61.7 -45.5 10.4 23.1 5.3 51 53 A Q H < S+ 0 0 67 -4,-2.0 4,-0.4 -5,-0.2 -2,-0.2 0.930 111.8 44.2 -55.0 -48.5 12.4 21.8 2.3 52 54 A V H >< S+ 0 0 0 -4,-2.3 3,-1.3 1,-0.2 6,-0.3 0.945 113.6 48.7 -65.5 -47.4 9.7 19.3 1.4 53 55 A L H 3< S+ 0 0 5 -4,-2.5 287,-0.5 1,-0.3 288,-0.3 0.778 112.0 50.1 -65.5 -25.6 6.8 21.7 1.9 54 56 A E T 3< S+ 0 0 111 -4,-2.0 2,-0.6 -5,-0.2 -1,-0.3 0.406 96.1 76.6 -94.1 3.6 8.4 24.4 -0.2 55 57 A D X - 0 0 28 -3,-1.3 3,-2.4 -4,-0.4 -1,-0.1 -0.921 63.8-162.5-115.4 104.1 9.2 22.2 -3.2 56 58 A R T 3 S+ 0 0 165 -2,-0.6 -1,-0.1 1,-0.3 4,-0.1 0.625 82.4 82.7 -65.8 -10.2 6.1 21.6 -5.2 57 59 A R T 3 S+ 0 0 120 1,-0.2 230,-2.4 2,-0.1 2,-0.9 0.707 80.9 70.6 -64.3 -17.9 7.8 18.6 -6.9 58 60 A F E < S-D 286 0A 3 -3,-2.4 2,-0.4 -6,-0.3 228,-0.2 -0.893 95.8-157.4 -88.9 100.2 6.6 17.0 -3.6 59 61 A S E -D 285 0A 22 226,-2.8 226,-2.4 -2,-0.9 4,-0.4 -0.684 36.0-167.9 -97.5 132.6 3.0 17.2 -4.9 60 62 A M S > S+ 0 0 52 -2,-0.4 3,-1.6 224,-0.2 4,-0.4 0.937 94.1 54.5 -70.3 -51.6 -0.3 17.2 -2.9 61 63 A K G > S+ 0 0 129 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.886 102.6 56.1 -49.6 -45.4 -2.3 16.7 -6.0 62 64 A E G > S+ 0 0 38 1,-0.3 3,-1.7 223,-0.2 -1,-0.3 0.657 86.2 78.5 -72.6 -12.4 -0.4 13.5 -7.1 63 65 A T G < S+ 0 0 13 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.762 90.6 58.3 -60.5 -23.1 -1.1 11.8 -3.8 64 66 A A G < S+ 0 0 16 -3,-1.8 -1,-0.3 -4,-0.4 -2,-0.2 0.451 79.0 123.2 -85.1 -3.6 -4.6 11.1 -5.2 65 67 A A S X S- 0 0 44 -3,-1.7 3,-1.9 1,-0.1 -3,-0.0 -0.315 73.1-102.9 -61.8 140.1 -3.3 9.2 -8.3 66 68 A A T 3 S+ 0 0 107 1,-0.3 -1,-0.1 -2,-0.0 -2,-0.1 -0.361 106.5 18.0 -58.7 136.5 -4.5 5.7 -8.7 67 69 A G T 3 S+ 0 0 88 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.411 90.5 136.3 82.0 -1.5 -1.9 3.2 -7.7 68 70 A A < - 0 0 17 -3,-1.9 -1,-0.3 1,-0.1 2,-0.2 -0.425 68.3 -95.9 -69.6 152.9 0.1 5.6 -5.6 69 71 A P - 0 0 39 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.543 52.5-145.6 -63.0 133.4 1.4 4.5 -2.1 70 72 A R - 0 0 57 -2,-0.2 -32,-0.5 1,-0.1 -34,-0.5 -0.886 31.4-159.1-115.4 138.8 -1.2 5.9 0.3 71 73 A L S S- 0 0 15 -2,-0.4 -36,-0.6 1,-0.3 -35,-0.4 0.908 87.7 -26.0 -64.3 -45.4 -1.1 7.2 3.8 72 74 A N S S- 0 0 19 -37,-0.1 -1,-0.3 -38,-0.1 98,-0.2 -0.922 84.1 -70.9-161.2 171.1 -4.8 6.4 4.1 73 75 A A - 0 0 10 96,-2.9 96,-0.3 -2,-0.3 98,-0.1 -0.496 53.9-101.3 -75.2 146.1 -7.8 6.0 1.9 74 76 A L - 0 0 55 -2,-0.2 99,-0.4 1,-0.1 -1,-0.1 -0.406 27.9-171.8 -59.3 139.0 -9.5 9.0 0.2 75 77 A T S S+ 0 0 26 97,-0.1 -1,-0.1 2,-0.1 105,-0.1 0.333 73.6 45.5-111.3 4.0 -12.6 10.2 1.9 76 78 A V S S- 0 0 42 104,-0.0 5,-0.1 1,-0.0 101,-0.1 -0.881 106.9 -74.9-133.2 164.5 -13.4 12.6 -0.9 77 79 A P >> - 0 0 32 0, 0.0 3,-1.5 0, 0.0 4,-0.6 -0.336 50.0-114.2 -57.6 144.5 -13.5 12.3 -4.7 78 80 A P G >4 S+ 0 0 67 0, 0.0 3,-1.3 0, 0.0 4,-0.4 0.836 114.7 58.3 -55.6 -34.9 -9.9 12.2 -6.0 79 81 A E G >4 S+ 0 0 106 1,-0.2 3,-1.2 2,-0.2 7,-0.2 0.812 96.2 65.5 -64.2 -25.3 -10.3 15.5 -7.9 80 82 A V G X4 S+ 0 0 12 -3,-1.5 3,-1.8 1,-0.3 -1,-0.2 0.713 82.6 74.0 -73.5 -17.4 -11.2 17.2 -4.6 81 83 A V G << S+ 0 0 31 -3,-1.3 3,-0.3 -4,-0.6 -1,-0.3 0.870 98.0 49.9 -60.2 -30.8 -7.7 16.5 -3.3 82 84 A N G <> S+ 0 0 28 -3,-1.2 4,-2.6 -4,-0.4 -1,-0.3 -0.004 76.7 132.6 -92.1 27.8 -6.7 19.4 -5.6 83 85 A N H <> + 0 0 8 -3,-1.8 4,-2.5 1,-0.2 -1,-0.2 0.874 69.3 46.7 -52.1 -49.6 -9.5 21.6 -4.2 84 86 A M H > S+ 0 0 45 -3,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.910 113.3 50.1 -64.3 -38.5 -7.4 24.8 -3.8 85 87 A G H > S+ 0 0 17 -3,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.902 110.2 50.4 -61.5 -40.6 -5.9 24.4 -7.2 86 88 A N H X S+ 0 0 46 -4,-2.6 4,-1.6 2,-0.2 -2,-0.2 0.912 110.4 50.2 -64.3 -40.6 -9.4 24.0 -8.7 87 89 A I H <>S+ 0 0 0 -4,-2.5 5,-2.4 -5,-0.2 6,-0.5 0.936 112.4 47.0 -61.0 -48.0 -10.5 27.1 -6.8 88 90 A A H ><5S+ 0 0 45 -4,-2.6 3,-1.8 1,-0.2 -2,-0.2 0.922 110.0 52.3 -61.3 -44.2 -7.5 29.1 -8.2 89 91 A D H 3<5S+ 0 0 137 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.800 106.7 54.8 -63.8 -29.9 -8.1 27.8 -11.7 90 92 A A T 3<5S- 0 0 19 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.448 116.7-114.7 -79.8 -4.9 -11.7 29.0 -11.5 91 93 A G T < 5S+ 0 0 45 -3,-1.8 4,-0.2 -4,-0.3 -3,-0.2 0.672 87.7 112.5 79.0 18.1 -10.6 32.5 -10.6 92 94 A L >< + 0 0 0 -5,-2.4 4,-2.5 -6,-0.2 5,-0.3 0.424 38.3 96.8-102.0 -2.3 -12.1 32.2 -7.1 93 95 A R H > S+ 0 0 120 -6,-0.5 4,-2.7 1,-0.2 5,-0.3 0.923 84.7 46.9 -63.0 -46.7 -9.1 32.2 -4.8 94 96 A K H > S+ 0 0 131 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.930 115.8 45.3 -60.7 -45.3 -9.1 35.8 -3.9 95 97 A A H > S+ 0 0 27 -4,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.902 113.6 48.9 -66.2 -42.6 -12.8 35.9 -3.1 96 98 A V H X S+ 0 0 1 -4,-2.5 4,-0.9 2,-0.2 -2,-0.2 0.961 113.4 46.9 -61.5 -48.5 -12.8 32.6 -1.1 97 99 A M H >< S+ 0 0 53 -4,-2.7 3,-0.9 -5,-0.3 -2,-0.2 0.910 110.7 52.4 -62.7 -40.5 -9.8 33.8 0.9 98 100 A K H >< S+ 0 0 140 -4,-2.4 3,-0.9 -5,-0.3 -1,-0.2 0.867 106.3 54.2 -63.0 -37.1 -11.4 37.2 1.6 99 101 A A H 3< S+ 0 0 28 -4,-1.9 101,-0.2 1,-0.2 -1,-0.2 0.668 106.9 52.0 -70.6 -17.8 -14.6 35.6 2.8 100 102 A I T << S+ 0 0 11 -3,-0.9 248,-0.4 -4,-0.9 -1,-0.2 0.231 82.4 103.6-113.9 18.0 -12.8 33.4 5.4 101 103 A T S < S- 0 0 52 -3,-0.9 3,-0.4 -4,-0.2 244,-0.0 -0.392 81.5-116.4 -78.3 168.4 -10.8 36.0 7.2 102 104 A P S S+ 0 0 22 0, 0.0 6,-0.3 0, 0.0 5,-0.1 0.220 92.4 96.2 -83.8 16.0 -11.9 37.2 10.7 103 105 A K + 0 0 77 -5,-0.2 3,-0.1 4,-0.1 -4,-0.1 0.603 42.3 114.9 -90.7 -18.5 -12.5 40.7 9.3 104 106 A A S > S- 0 0 58 -3,-0.4 3,-2.1 1,-0.1 4,-0.4 -0.278 80.9 -95.6 -56.8 135.5 -16.2 41.0 8.4 105 107 A P T 3 S+ 0 0 135 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.275 109.3 15.0 -50.8 135.6 -17.9 43.6 10.5 106 108 A G T 3> S+ 0 0 54 -3,-0.1 4,-2.3 1,-0.0 5,-0.1 0.241 94.7 108.3 86.2 -13.2 -19.6 41.9 13.5 107 109 A L H <> S+ 0 0 9 -3,-2.1 4,-2.4 2,-0.2 5,-0.1 0.936 79.7 44.0 -65.8 -50.6 -17.8 38.6 13.2 108 110 A E H > S+ 0 0 71 -4,-0.4 4,-2.5 -6,-0.3 -1,-0.2 0.905 114.6 50.5 -62.1 -39.7 -15.5 38.9 16.2 109 111 A Q H > S+ 0 0 97 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.894 109.1 52.2 -63.8 -40.3 -18.4 40.2 18.3 110 112 A F H X S+ 0 0 53 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.919 109.8 49.2 -59.0 -44.0 -20.5 37.2 17.2 111 113 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.926 113.1 46.3 -59.9 -47.8 -17.6 34.9 18.3 112 114 A R H X S+ 0 0 81 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.936 113.7 48.0 -62.8 -47.3 -17.4 36.6 21.7 113 115 A D H X S+ 0 0 80 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< S+ 0 0 63 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.918 110.7 49.4 -63.8 -41.5 -21.8 27.6 34.5 124 126 A T H < S+ 0 0 123 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.910 111.4 48.9 -62.6 -42.2 -25.6 27.3 35.0 125 127 A E H < S- 0 0 104 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.836 111.1-131.5 -69.0 -32.3 -25.6 23.6 34.6 126 128 A G < - 0 0 29 -4,-2.0 -2,-0.1 -5,-0.2 -1,-0.1 0.149 38.4 -21.3 94.7 149.1 -22.7 23.2 37.0 127 129 A A S S+ 0 0 55 -4,-0.1 266,-0.1 267,-0.1 2,-0.1 -0.302 96.6 60.6 -64.8 152.4 -19.4 21.3 36.9 128 130 A P + 0 0 95 0, 0.0 2,-0.3 0, 0.0 265,-0.2 0.516 68.0 175.1 -78.6 155.6 -18.2 19.0 35.4 129 131 A A E -F 392 0B 9 263,-2.1 263,-2.8 -2,-0.1 2,-0.8 -0.924 31.5-129.2-121.4 150.4 -18.5 20.4 31.9 130 132 A D E > -F 391 0B 23 -2,-0.3 4,-2.1 261,-0.2 5,-0.1 -0.862 18.0-167.7 -99.9 103.3 -17.2 18.9 28.6 131 133 A L T 4>S+ 0 0 0 259,-2.6 5,-3.0 -2,-0.8 4,-0.2 0.612 81.9 50.1 -72.5 -10.7 -15.2 21.6 26.9 132 134 A R T >4>S+ 0 0 5 3,-0.2 5,-2.4 4,-0.2 3,-0.7 0.919 120.3 28.0 -83.4 -65.1 -15.0 19.8 23.6 133 135 A N T 345S+ 0 0 58 1,-0.2 -2,-0.2 255,-0.2 256,-0.1 0.787 132.8 35.6 -70.7 -25.5 -18.6 18.8 22.9 134 136 A D T 3<5S+ 0 0 84 -4,-2.1 -1,-0.2 3,-0.1 -3,-0.2 0.301 133.5 10.9-116.5 10.4 -20.2 21.7 24.8 135 137 A F T <>5S+ 0 0 0 -3,-0.7 4,-2.3 -4,-0.2 5,-0.2 0.344 122.4 38.1-142.6 -72.4 -17.7 24.5 24.1 136 138 A A H > S+ 0 0 40 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.882 112.2 51.9 -59.5 -34.3 -20.1 24.3 19.1 139 141 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.935 111.9 45.9 -65.8 -45.4 -18.1 27.5 19.0 140 142 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.908 114.0 48.9 -58.2 -45.7 -16.3 26.2 15.8 141 143 A T H X S+ 0 0 14 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.936 112.3 46.7 -63.4 -47.3 -19.6 25.1 14.3 142 144 A A H X S+ 0 0 8 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.920 111.5 52.9 -61.3 -45.8 -21.3 28.4 15.0 143 145 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 -5,-0.2 -1,-0.2 0.921 110.5 47.0 -53.8 -48.6 -18.4 30.4 13.6 144 146 A H H X S+ 0 0 10 -4,-2.2 4,-2.4 2,-0.2 6,-0.3 0.838 107.8 54.0 -73.3 -31.0 -18.4 28.4 10.4 145 147 A C H X>S+ 0 0 0 -4,-2.2 5,-1.8 2,-0.2 4,-1.5 0.951 113.2 45.6 -61.7 -42.7 -22.1 28.8 9.8 146 148 A K H <5S+ 0 0 57 -4,-2.2 3,-0.3 2,-0.2 -2,-0.2 0.939 113.0 48.7 -63.6 -46.5 -21.6 32.5 10.2 147 149 A V H <5S+ 0 0 10 -4,-2.7 53,-2.6 1,-0.2 -1,-0.2 0.892 116.1 43.8 -63.0 -39.0 -18.6 32.6 7.9 148 150 A L H <5S- 0 0 1 -4,-2.4 53,-2.2 51,-0.3 54,-0.5 0.700 108.5-124.1 -76.8 -21.0 -20.4 30.6 5.2 149 151 A G T <5 + 0 0 11 -4,-1.5 49,-0.4 -3,-0.3 -3,-0.2 0.651 65.3 133.7 84.2 17.8 -23.6 32.6 5.6 150 152 A I < - 0 0 8 -5,-1.8 -1,-0.3 -6,-0.3 -2,-0.1 -0.626 65.6 -79.4-103.9 158.0 -25.7 29.5 6.3 151 153 A P > - 0 0 48 0, 0.0 3,-1.7 0, 0.0 4,-0.5 -0.267 30.3-134.1 -58.0 136.7 -28.4 29.0 9.0 152 154 A Q G > S+ 0 0 81 1,-0.3 3,-1.5 2,-0.2 -7,-0.1 0.859 105.6 62.4 -54.5 -36.8 -27.0 28.2 12.5 153 155 A E G 3 S+ 0 0 166 1,-0.3 4,-0.3 2,-0.2 -1,-0.3 0.684 96.6 58.7 -68.8 -15.5 -29.6 25.5 12.8 154 156 A D G <> S+ 0 0 35 -3,-1.7 4,-1.6 1,-0.2 -1,-0.3 0.583 86.2 83.5 -84.0 -13.3 -28.0 23.6 9.9 155 157 A G H <> S+ 0 0 0 -3,-1.5 4,-3.0 -4,-0.5 5,-0.2 0.917 81.7 55.1 -58.5 -51.6 -24.6 23.4 11.7 156 158 A P H > S+ 0 0 85 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.897 107.8 48.5 -54.9 -43.7 -25.1 20.3 13.8 157 159 A K H > S+ 0 0 75 -4,-0.3 4,-0.6 2,-0.2 -2,-0.2 0.923 114.1 45.9 -63.8 -42.7 -26.1 18.0 10.9 158 160 A L H >< S+ 0 0 5 -4,-1.6 3,-1.2 1,-0.2 4,-0.4 0.910 111.5 54.6 -64.0 -41.1 -23.0 19.2 8.8 159 161 A F H >< S+ 0 0 50 -4,-3.0 3,-2.0 1,-0.2 4,-0.4 0.874 97.0 64.2 -58.5 -38.2 -20.9 18.8 12.0 160 162 A R H 3< S+ 0 0 64 -4,-2.0 3,-0.4 1,-0.3 -1,-0.2 0.699 92.6 63.1 -67.4 -15.8 -22.0 15.2 12.4 161 163 A S T XX S+ 0 0 5 -3,-1.2 4,-2.7 -4,-0.6 3,-1.3 0.724 87.8 76.3 -68.0 -22.8 -20.4 14.2 9.1 162 164 A L H <> S+ 0 0 8 -3,-2.0 4,-1.8 -4,-0.4 -1,-0.2 0.770 77.5 64.8 -74.2 -28.3 -17.0 15.1 10.5 163 165 A S H 34 S+ 0 0 52 -3,-0.4 -1,-0.3 -4,-0.4 -2,-0.1 0.671 120.5 27.8 -66.6 -16.2 -16.3 12.1 12.8 164 166 A I H X4 S+ 0 0 39 -3,-1.3 3,-2.0 -4,-0.2 -2,-0.2 0.708 114.2 61.3-105.3 -41.2 -16.2 10.0 9.6 165 167 A A H 3< S+ 0 0 27 -4,-2.7 -3,-0.2 1,-0.3 -2,-0.2 0.807 109.7 43.5 -61.7 -32.3 -15.1 12.6 7.0 166 168 A F T 3< S+ 0 0 39 -4,-1.8 217,-3.2 -5,-0.2 218,-0.3 0.152 85.0 131.3-103.2 22.5 -11.8 13.1 8.7 167 169 A M B < -H 382 0C 64 -3,-2.0 2,-0.6 215,-0.3 215,-0.3 -0.334 53.1-142.5 -64.5 153.1 -11.1 9.5 9.5 168 170 A S + 0 0 5 213,-2.4 2,-0.3 212,-0.1 -94,-0.1 -0.887 39.5 168.8-119.4 90.1 -7.6 8.2 8.6 169 171 A S - 0 0 29 -2,-0.6 -96,-2.9 -96,-0.3 -133,-0.1 -0.744 47.0-137.1-112.5 150.1 -8.5 4.7 7.4 170 172 A A S S+ 0 0 35 -2,-0.3 -1,-0.1 -98,-0.2 -100,-0.1 0.772 93.4 36.3 -71.2 -26.5 -6.7 1.9 5.6 171 173 A D S S- 0 0 107 -98,-0.1 -98,-0.2 1,-0.1 -2,-0.1 -0.883 100.1 -80.9-127.6 156.0 -9.8 1.3 3.4 172 174 A P - 0 0 103 0, 0.0 -97,-0.1 0, 0.0 -1,-0.1 -0.193 43.2-133.6 -53.6 150.0 -12.5 3.4 1.7 173 175 A I >> - 0 0 29 -99,-0.4 4,-1.2 1,-0.2 3,-1.1 -0.908 9.5-159.1-116.7 106.6 -15.3 4.4 4.1 174 176 A P H 3> S+ 0 0 104 0, 0.0 4,-1.8 0, 0.0 3,-0.5 0.885 92.9 55.2 -56.3 -39.7 -18.9 3.9 2.8 175 177 A A H 3> S+ 0 0 32 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.802 99.3 62.5 -61.7 -30.5 -20.4 6.3 5.2 176 178 A A H <> S+ 0 0 5 -3,-1.1 4,-2.5 1,-0.2 -1,-0.2 0.909 105.4 45.8 -63.5 -39.1 -18.0 9.1 4.0 177 179 A K H X S+ 0 0 136 -4,-1.2 4,-2.7 -3,-0.5 5,-0.3 0.907 111.2 51.9 -69.9 -41.4 -19.5 8.9 0.5 178 180 A I H X S+ 0 0 118 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.955 116.0 40.7 -56.8 -49.9 -23.1 8.9 1.9 179 181 A N H X S+ 0 0 44 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.882 113.8 53.4 -67.3 -40.7 -22.4 12.0 4.0 180 182 A W H X S+ 0 0 27 -4,-2.5 4,-2.7 -5,-0.2 5,-0.2 0.951 110.5 46.5 -58.5 -52.3 -20.3 13.7 1.2 181 183 A D H X S+ 0 0 70 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.903 114.5 47.8 -61.3 -39.3 -23.1 13.3 -1.3 182 184 A R H X S+ 0 0 69 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.2 0.916 112.4 48.1 -66.7 -43.0 -25.7 14.6 1.1 183 185 A D H X S+ 0 0 19 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.873 110.0 52.5 -69.9 -35.5 -23.6 17.6 2.2 184 186 A I H X S+ 0 0 18 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.917 109.0 50.4 -60.5 -46.1 -22.9 18.4 -1.5 185 187 A E H X S+ 0 0 150 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.901 109.4 52.0 -59.7 -40.8 -26.6 18.4 -2.2 186 188 A Y H X S+ 0 0 50 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.947 111.3 45.6 -59.0 -48.9 -27.1 20.7 0.8 187 189 A M H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.880 109.3 55.2 -66.8 -35.2 -24.6 23.2 -0.4 188 190 A A H X S+ 0 0 44 -4,-2.6 4,-1.0 1,-0.2 -1,-0.2 0.915 108.8 48.9 -61.1 -41.6 -26.1 23.0 -4.0 189 191 A G H X S+ 0 0 41 -4,-2.1 4,-0.6 1,-0.2 3,-0.4 0.888 107.6 54.7 -64.4 -38.3 -29.4 23.9 -2.4 190 192 A I H >< S+ 0 0 5 -4,-2.1 3,-1.2 1,-0.2 6,-0.3 0.908 103.9 54.4 -60.0 -42.4 -27.8 26.8 -0.5 191 193 A L H 3< S+ 0 0 5 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.780 112.8 43.9 -63.5 -26.7 -26.4 28.2 -3.8 192 194 A E H 3< S+ 0 0 88 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.448 91.0 102.4 -92.8 -5.5 -30.0 28.2 -5.2 193 195 A N X< - 0 0 49 -3,-1.2 3,-2.0 -4,-0.6 12,-0.1 -0.727 60.5-155.1 -89.9 114.2 -31.5 29.6 -2.0 194 196 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.692 90.3 66.7 -64.8 -17.2 -32.3 33.4 -2.4 195 197 A N T 3 S+ 0 0 131 1,-0.1 2,-1.1 2,-0.1 3,-0.2 0.640 80.5 86.5 -73.2 -15.3 -32.1 33.9 1.4 196 198 A I < + 0 0 13 -3,-2.0 -1,-0.1 -6,-0.3 -46,-0.1 -0.762 45.1 134.0 -94.8 97.6 -28.4 33.1 1.4 197 199 A T + 0 0 79 -2,-1.1 2,-0.2 -48,-0.2 -1,-0.2 0.435 51.5 64.1-123.4 -8.3 -26.8 36.5 0.7 198 200 A T S > S+ 0 0 83 -49,-0.4 4,-1.8 -3,-0.2 3,-0.2 -0.655 82.8 17.6-116.1 172.2 -23.9 36.8 3.2 199 201 A G H > S- 0 0 29 -2,-0.2 4,-2.2 1,-0.2 -51,-0.3 -0.041 109.4 -38.9 68.0-168.1 -20.7 35.0 3.9 200 202 A L H > S+ 0 0 1 -53,-2.6 4,-2.8 -101,-0.2 5,-0.2 0.903 139.9 47.2 -60.1 -47.0 -18.8 32.7 1.7 201 203 A M H > S+ 0 0 0 -53,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.866 109.9 53.5 -71.2 -31.8 -21.8 31.0 0.2 202 204 A G H X S+ 0 0 1 -4,-1.8 4,-1.5 -54,-0.5 -1,-0.2 0.918 112.4 45.0 -63.2 -42.0 -23.6 34.3 -0.4 203 205 A E H X S+ 0 0 59 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.934 113.2 48.6 -68.7 -47.1 -20.6 35.5 -2.3 204 206 A L H X S+ 0 0 2 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.880 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