==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 16-JUL-12 4G44 . COMPND 2 MOLECULE: CYTOCHROME P450 121; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.A.HUDSON,K.J.MCLEAN,S.SURADE,Y.-Q.YANG,D.LEYS,A.CIULLI,A.W . 394 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17068.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 67.8 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 . 17 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 149 37.8 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 0 3 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 0.000 360.0 360.0 360.0 149.6 13.3 -9.9 13.5 2 4 A T - 0 0 138 3,-0.0 2,-0.2 0, 0.0 3,-0.1 -0.877 360.0-113.9-126.0 157.0 11.2 -6.8 13.7 3 5 A V - 0 0 116 -2,-0.3 3,-0.1 1,-0.1 30,-0.0 -0.494 47.5 -80.3 -81.1 158.5 8.9 -5.1 11.2 4 6 A L - 0 0 44 -2,-0.2 29,-0.1 1,-0.1 -1,-0.1 -0.310 64.1 -83.1 -55.3 136.1 9.5 -1.7 9.7 5 7 A L - 0 0 56 26,-0.3 28,-2.4 27,-0.1 2,-0.3 -0.221 50.5-140.5 -46.8 126.0 8.6 1.3 12.0 6 8 A E B -a 33 0A 125 26,-0.2 28,-0.2 -3,-0.1 -1,-0.1 -0.664 17.5-109.6 -93.0 144.7 4.8 2.0 11.7 7 9 A V S S+ 0 0 16 26,-2.3 28,-0.2 -2,-0.3 2,-0.1 -0.938 85.7 44.5-117.2 152.7 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 0.529 65.8-158.9 -76.7 166.5 1.4 7.1 13.4 9 11 A F - 0 0 53 1,-0.3 2,-0.3 270,-0.1 -3,-0.1 0.894 67.8 -10.5 -79.8 -40.6 3.3 6.6 16.7 10 12 A S - 0 0 40 269,-0.2 -1,-0.3 2,-0.1 370,-0.0 -0.957 44.9-142.8-162.2 139.4 0.5 7.5 19.2 11 13 A A + 0 0 29 -2,-0.3 2,-0.2 -3,-0.1 375,-0.1 0.506 69.0 114.2 -78.6 -8.2 -3.0 9.0 19.1 12 14 A R - 0 0 69 1,-0.1 3,-0.3 366,-0.1 -2,-0.1 -0.484 45.5-170.9 -71.7 130.9 -2.4 10.9 22.4 13 15 A G S S+ 0 0 9 -2,-0.2 263,-0.4 1,-0.2 -1,-0.1 0.287 71.7 73.0-102.5 12.0 -2.3 14.6 21.9 14 16 A D S S+ 0 0 42 1,-0.2 2,-0.3 261,-0.1 -1,-0.2 0.408 102.8 26.0-106.7 -2.9 -1.1 15.6 25.4 15 17 A R S S- 0 0 88 -3,-0.3 -1,-0.2 261,-0.1 -3,-0.0 -0.984 74.2-124.3-153.8 149.7 2.6 14.5 25.1 16 18 A I - 0 0 49 -2,-0.3 -3,-0.1 -3,-0.1 305,-0.0 -0.815 37.0-111.5 -94.4 138.9 5.0 14.0 22.3 17 19 A P >> - 0 0 35 0, 0.0 3,-1.6 0, 0.0 4,-0.6 -0.306 16.2-126.9 -67.6 145.5 6.6 10.6 22.0 18 20 A D H 3> S+ 0 0 143 1,-0.3 4,-1.6 2,-0.2 3,-0.5 0.796 104.5 74.3 -67.7 -18.8 10.3 10.3 22.8 19 21 A A H 3> S+ 0 0 39 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.763 85.3 63.8 -60.1 -30.0 10.7 8.6 19.4 20 22 A V H <> S+ 0 0 2 -3,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.948 104.7 42.9 -63.5 -47.7 10.3 11.8 17.6 21 23 A A H X S+ 0 0 46 -4,-0.6 4,-2.2 -3,-0.5 -1,-0.2 0.824 113.2 54.4 -67.2 -30.6 13.5 13.4 19.1 22 24 A E H X S+ 0 0 77 -4,-1.6 4,-2.5 2,-0.2 5,-0.4 0.939 112.3 42.9 -68.1 -45.1 15.4 10.2 18.5 23 25 A L H X S+ 0 0 18 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.899 112.1 53.3 -58.7 -48.3 14.4 10.1 14.9 24 26 A R H < S+ 0 0 23 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.944 115.7 39.2 -60.6 -38.6 15.1 13.8 14.4 25 27 A T H < S+ 0 0 126 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.907 130.6 25.4 -73.7 -44.1 18.6 13.5 15.8 26 28 A R H < S+ 0 0 85 -4,-2.5 -3,-0.2 1,-0.2 -2,-0.2 0.724 139.2 8.6 -95.7 -36.2 19.6 10.2 14.3 27 29 A E < + 0 0 91 -4,-2.7 -1,-0.2 -5,-0.4 -2,-0.2 -0.455 58.0 175.3-151.9 70.2 17.5 9.8 11.1 28 30 A P S S+ 0 0 34 0, 0.0 16,-2.6 0, 0.0 17,-0.6 0.614 83.9 36.1 -74.1 -6.8 15.5 12.9 10.2 29 31 A I E S+ B 0 43A 6 14,-0.2 2,-0.3 15,-0.1 14,-0.2 -0.973 83.8 146.9-132.9 125.7 14.3 11.2 7.0 30 32 A R E - B 0 42A 54 12,-1.8 12,-3.2 -2,-0.4 2,-0.2 -0.997 47.7 -92.6-157.9 157.1 13.7 7.5 7.3 31 33 A K E + B 0 41A 35 -2,-0.3 -26,-0.3 10,-0.2 2,-0.3 -0.481 43.8 167.8 -78.4 140.4 11.4 4.8 6.0 32 34 A V E - B 0 40A 0 8,-2.6 8,-2.3 -2,-0.2 2,-0.4 -0.896 32.1-117.6-139.4 170.9 8.2 3.9 7.7 33 35 A R E -aB 6 39A 81 -28,-2.4 -26,-2.3 -2,-0.3 6,-0.2 -0.962 26.4-145.2-113.6 132.3 5.0 1.8 7.0 34 36 A T > - 0 0 6 4,-2.8 3,-2.1 -2,-0.4 38,-0.1 -0.315 35.1 -93.6 -88.2 175.4 1.6 3.5 6.9 35 37 A I T 3 S+ 0 0 55 36,-0.5 135,-0.1 1,-0.3 37,-0.1 0.709 125.1 57.6 -64.3 -20.5 -1.7 2.0 7.9 36 38 A T T 3 S- 0 0 50 34,-0.5 -1,-0.3 35,-0.4 3,-0.1 0.575 119.4-107.9 -82.0 -11.2 -2.4 0.9 4.3 37 39 A G S < S+ 0 0 38 -3,-2.1 -2,-0.1 1,-0.4 2,-0.1 0.306 77.1 133.4 95.1 -7.8 0.9 -1.1 4.2 38 40 A A - 0 0 17 32,-0.5 -4,-2.8 1,-0.1 -1,-0.4 -0.378 55.7-122.6 -71.2 154.0 2.6 1.3 1.9 39 41 A E E +B 33 0A 97 -6,-0.2 263,-0.5 -3,-0.1 2,-0.3 -0.692 35.8 171.8 -89.9 154.5 6.2 2.5 2.6 40 42 A A E -B 32 0A 2 -8,-2.3 -8,-2.6 -2,-0.3 2,-0.6 -0.976 36.4-109.3-153.9 161.1 6.9 6.2 3.0 41 43 A W E -Bc 31 303A 41 261,-2.7 263,-3.1 -2,-0.3 2,-0.6 -0.899 29.4-152.3 -95.1 117.5 9.7 8.6 4.0 42 44 A L E -Bc 30 304A 2 -12,-3.2 -12,-1.8 -2,-0.6 2,-0.5 -0.825 8.5-161.5 -91.3 122.8 9.0 10.2 7.4 43 45 A V E +Bc 29 305A 0 261,-2.9 263,-2.5 -2,-0.6 -14,-0.2 -0.919 17.9 166.5-111.6 127.5 10.7 13.7 7.7 44 46 A S + 0 0 0 -16,-2.6 2,-0.3 -2,-0.5 -20,-0.1 0.335 40.7 86.6-131.3 7.2 11.0 15.0 11.2 45 47 A S S > S- 0 0 13 -17,-0.6 4,-2.9 1,-0.1 5,-0.3 -0.808 74.2-122.9-105.1 157.8 13.5 18.0 11.3 46 48 A Y H > S+ 0 0 23 263,-0.4 4,-2.3 -2,-0.3 5,-0.2 0.934 111.1 51.6 -59.6 -44.0 12.6 21.6 10.8 47 49 A A H > S+ 0 0 64 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.907 115.2 39.4 -60.2 -47.8 15.2 21.9 8.0 48 50 A L H > S+ 0 0 19 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.871 113.4 54.6 -78.2 -30.8 14.0 18.9 6.0 49 51 A C H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.930 111.4 46.2 -59.5 -45.2 10.2 19.6 6.6 50 52 A T H X S+ 0 0 16 -4,-2.3 4,-1.8 -5,-0.3 -2,-0.2 0.943 109.1 54.4 -62.6 -41.6 10.6 23.0 5.2 51 53 A Q H X S+ 0 0 65 -4,-1.9 4,-0.5 -5,-0.2 -2,-0.2 0.936 112.1 44.4 -55.2 -46.4 12.6 21.8 2.3 52 54 A V H >< S+ 0 0 0 -4,-2.4 3,-1.1 1,-0.2 6,-0.3 0.950 114.0 48.1 -67.0 -46.2 9.8 19.3 1.3 53 55 A L H 3< S+ 0 0 6 -4,-2.4 287,-0.5 1,-0.3 288,-0.3 0.769 112.1 50.0 -68.5 -21.8 7.0 21.7 1.8 54 56 A E H 3< S+ 0 0 113 -4,-1.8 2,-0.7 -5,-0.2 -1,-0.3 0.408 96.7 75.7 -92.6 -1.5 8.8 24.5 -0.2 55 57 A D X< - 0 0 30 -3,-1.1 3,-2.5 -4,-0.5 -1,-0.1 -0.921 64.9-161.4-113.2 108.3 9.5 22.3 -3.2 56 58 A R T 3 S+ 0 0 163 -2,-0.7 -1,-0.1 1,-0.3 4,-0.1 0.617 82.5 81.8 -69.6 -9.7 6.4 21.7 -5.3 57 59 A R T 3 S+ 0 0 116 1,-0.1 230,-2.4 2,-0.1 2,-1.0 0.706 80.9 72.5 -67.2 -16.7 8.0 18.6 -7.0 58 60 A F E < S-D 286 0A 4 -3,-2.5 2,-0.4 -6,-0.3 228,-0.2 -0.870 93.9-157.3 -86.0 101.3 6.8 17.0 -3.7 59 61 A S E -D 285 0A 23 226,-2.8 226,-2.6 -2,-1.0 4,-0.4 -0.664 33.9-166.8 -95.8 136.6 3.2 17.3 -4.9 60 62 A M S > S+ 0 0 50 -2,-0.4 3,-1.7 224,-0.2 4,-0.4 0.936 93.4 51.6 -74.7 -51.1 -0.0 17.3 -2.9 61 63 A K G > S+ 0 0 132 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.869 101.8 60.1 -59.7 -35.8 -2.3 16.7 -5.9 62 64 A E G > S+ 0 0 38 1,-0.3 3,-1.8 223,-0.2 -1,-0.3 0.643 84.5 78.7 -67.1 -17.8 -0.3 13.6 -7.1 63 65 A T G < S+ 0 0 13 -3,-1.7 -1,-0.3 -4,-0.4 -2,-0.2 0.768 89.4 58.9 -59.4 -22.3 -1.0 11.8 -3.8 64 66 A A G < S+ 0 0 14 -3,-1.7 -1,-0.3 -4,-0.4 -2,-0.2 0.470 78.0 121.3 -83.2 -6.5 -4.5 11.1 -5.3 65 67 A A S X S- 0 0 47 -3,-1.8 3,-1.9 1,-0.1 -3,-0.0 -0.299 73.7-102.9 -62.7 143.0 -3.2 9.2 -8.3 66 68 A A T 3 S+ 0 0 106 1,-0.2 -1,-0.1 -2,-0.0 -2,-0.1 -0.320 106.7 20.0 -60.3 137.5 -4.4 5.6 -8.8 67 69 A G T 3 S+ 0 0 89 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.465 90.6 134.5 85.5 -5.3 -1.7 3.1 -7.7 68 70 A A < - 0 0 17 -3,-1.9 -1,-0.3 -5,-0.1 2,-0.2 -0.460 69.2 -97.0 -71.8 152.9 0.3 5.6 -5.6 69 71 A P - 0 0 39 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.551 52.4-145.3 -61.0 134.9 1.6 4.5 -2.1 70 72 A R - 0 0 55 -2,-0.2 -32,-0.5 1,-0.1 -34,-0.5 -0.872 31.0-158.4-118.1 139.7 -1.0 5.9 0.3 71 73 A L S S- 0 0 14 -2,-0.4 -36,-0.5 1,-0.3 -35,-0.4 0.907 86.6 -25.6 -65.1 -47.5 -1.0 7.3 3.8 72 74 A N S S- 0 0 20 -37,-0.1 -1,-0.3 -38,-0.1 2,-0.2 -0.923 83.1 -71.9-159.2 171.5 -4.7 6.5 4.1 73 75 A A - 0 0 9 96,-3.0 96,-0.3 -2,-0.3 98,-0.1 -0.525 54.0-102.5 -76.1 145.7 -7.8 6.0 1.9 74 76 A L - 0 0 50 -2,-0.2 99,-0.4 1,-0.1 -1,-0.1 -0.412 27.6-172.7 -64.0 140.1 -9.4 9.0 0.2 75 77 A T S S+ 0 0 24 -2,-0.1 -1,-0.1 90,-0.1 105,-0.1 0.305 73.7 46.9-110.6 3.4 -12.6 10.3 1.9 76 78 A V S S- 0 0 42 104,-0.0 5,-0.1 1,-0.0 101,-0.1 -0.908 106.3 -76.1-131.3 168.0 -13.3 12.7 -0.9 77 79 A P >> - 0 0 34 0, 0.0 3,-1.3 0, 0.0 4,-0.5 -0.342 50.3-112.1 -63.2 148.9 -13.3 12.3 -4.7 78 80 A P G >4 S+ 0 0 69 0, 0.0 3,-1.1 0, 0.0 4,-0.4 0.848 115.0 57.0 -60.9 -29.4 -9.7 12.3 -6.0 79 81 A E G >4 S+ 0 0 109 1,-0.2 3,-1.5 2,-0.2 7,-0.2 0.827 96.8 67.1 -68.9 -21.5 -9.9 15.7 -7.9 80 82 A V G X4 S+ 0 0 11 -3,-1.3 3,-1.8 1,-0.3 -1,-0.2 0.757 81.0 73.3 -73.8 -15.7 -10.9 17.2 -4.5 81 83 A V G << S+ 0 0 29 -3,-1.1 -1,-0.3 -4,-0.5 3,-0.3 0.886 97.7 50.8 -64.2 -32.0 -7.5 16.6 -3.2 82 84 A N G <> S+ 0 0 25 -3,-1.5 4,-2.6 -4,-0.4 -1,-0.3 -0.096 77.7 136.5 -88.2 35.6 -6.4 19.5 -5.5 83 85 A N H <> + 0 0 22 -3,-1.8 4,-2.6 1,-0.3 -1,-0.2 0.880 68.7 42.7 -56.7 -55.1 -9.2 21.6 -4.0 84 86 A M H > S+ 0 0 51 -3,-0.3 4,-2.7 1,-0.2 -1,-0.3 0.893 114.3 52.9 -64.6 -32.7 -7.3 24.9 -3.7 85 87 A G H > S+ 0 0 19 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.896 109.5 48.5 -59.8 -44.5 -5.7 24.4 -7.1 86 88 A N H X S+ 0 0 46 -4,-2.6 4,-1.5 2,-0.2 -2,-0.2 0.918 110.8 50.9 -64.4 -43.0 -9.2 23.9 -8.6 87 89 A I H <>S+ 0 0 0 -4,-2.6 5,-2.4 -5,-0.2 6,-0.5 0.935 112.3 47.0 -60.6 -45.1 -10.4 27.1 -6.8 88 90 A A H ><5S+ 0 0 43 -4,-2.7 3,-2.0 1,-0.2 5,-0.2 0.943 109.6 52.9 -63.1 -44.6 -7.4 29.1 -8.1 89 91 A D H 3<5S+ 0 0 136 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.783 105.9 54.9 -62.3 -28.1 -7.9 27.7 -11.7 90 92 A A T 3<5S- 0 0 20 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.373 118.5-112.0 -85.8 -1.3 -11.7 28.9 -11.5 91 93 A G T < 5S+ 0 0 48 -3,-2.0 4,-0.3 -4,-0.2 -3,-0.2 0.674 88.8 113.3 80.2 22.4 -10.5 32.5 -10.7 92 94 A L >< + 0 0 0 -5,-2.4 4,-2.4 -6,-0.2 5,-0.3 0.435 36.2 98.1-108.9 -0.4 -12.0 32.2 -7.1 93 95 A R H > S+ 0 0 134 -6,-0.5 4,-2.9 -5,-0.2 5,-0.3 0.935 85.4 46.1 -61.1 -44.0 -8.9 32.3 -4.9 94 96 A K H > S+ 0 0 134 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.936 115.0 46.4 -67.0 -40.4 -9.0 35.9 -4.0 95 97 A A H > S+ 0 0 25 -4,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.887 114.5 46.6 -68.8 -41.3 -12.7 36.0 -3.3 96 98 A V H X S+ 0 0 1 -4,-2.4 4,-1.2 2,-0.2 -2,-0.2 0.963 113.3 49.9 -64.2 -45.6 -12.6 32.7 -1.1 97 99 A M H >< S+ 0 0 64 -4,-2.9 3,-0.8 -5,-0.3 4,-0.2 0.938 111.0 49.9 -62.2 -41.5 -9.6 34.0 0.8 98 100 A K H >< S+ 0 0 140 -4,-2.4 3,-1.1 -5,-0.3 -1,-0.2 0.887 106.6 54.1 -59.8 -40.6 -11.3 37.3 1.4 99 101 A A H 3< S+ 0 0 26 -4,-1.9 -1,-0.2 1,-0.2 101,-0.2 0.736 107.0 52.5 -70.8 -18.5 -14.5 35.7 2.7 100 102 A I T << S+ 0 0 10 -4,-1.2 248,-0.3 -3,-0.8 -1,-0.2 0.278 80.3 109.0-109.4 16.7 -12.6 33.6 5.4 101 103 A T S X S- 0 0 63 -3,-1.1 3,-0.8 -4,-0.2 244,-0.1 -0.508 75.8-125.0 -77.3 154.5 -10.7 36.4 7.0 102 104 A P T 3 S+ 0 0 18 0, 0.0 6,-0.3 0, 0.0 -1,-0.1 0.376 91.3 94.3 -80.5 22.8 -11.8 37.3 10.6 103 105 A K T 3 + 0 0 79 -5,-0.2 3,-0.1 4,-0.1 -4,-0.1 0.493 45.5 119.6 -99.2 -13.2 -12.2 40.9 9.4 104 106 A A S X S- 0 0 58 -3,-0.8 3,-2.2 1,-0.1 4,-0.5 -0.295 78.3 -96.8 -49.8 126.4 -15.9 41.0 8.5 105 107 A P T 3 S+ 0 0 135 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.270 108.9 13.0 -38.3 132.2 -17.7 43.6 10.6 106 108 A G T 3> S+ 0 0 53 -3,-0.1 4,-2.1 1,-0.1 5,-0.1 0.253 95.8 109.6 83.5 -16.4 -19.4 42.0 13.6 107 109 A L H <> S+ 0 0 8 -3,-2.2 4,-2.3 1,-0.2 5,-0.2 0.935 80.1 44.0 -65.2 -48.6 -17.6 38.6 13.2 108 110 A E H > S+ 0 0 71 -4,-0.5 4,-2.6 -6,-0.3 -1,-0.2 0.908 113.6 50.9 -63.3 -35.9 -15.4 38.9 16.3 109 111 A Q H > S+ 0 0 97 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.878 108.9 53.0 -69.1 -35.6 -18.3 40.2 18.4 110 112 A F H X S+ 0 0 48 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.924 109.3 49.1 -67.5 -36.9 -20.3 37.2 17.2 111 113 A L H X S+ 0 0 1 -4,-2.3 4,-2.9 1,-0.2 5,-0.2 0.915 112.7 47.2 -67.4 -41.7 -17.5 34.9 18.3 112 114 A R H X S+ 0 0 72 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.927 113.6 47.0 -66.4 -45.1 -17.3 36.5 21.7 113 115 A D H X S+ 0 0 80 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.903 114.1 48.0 -62.7 -39.0 -21.0 36.5 22.2 114 116 A T H X S+ 0 0 27 -4,-2.6 4,-2.4 -5,-0.2 -2,-0.2 0.943 112.5 48.4 -67.4 -46.6 -21.2 32.8 21.1 115 117 A A H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 5,-0.2 0.900 112.9 48.5 -55.4 -51.0 -18.3 31.8 23.4 116 118 A N H X S+ 0 0 48 -4,-2.6 4,-2.6 -5,-0.2 -1,-0.2 0.893 111.1 50.2 -64.0 -41.8 -19.9 33.7 26.4 117 119 A S H X S+ 0 0 66 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.895 110.7 48.1 -60.8 -47.5 -23.2 32.1 25.8 118 120 A L H X S+ 0 0 34 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.925 114.4 47.4 -56.8 -45.3 -21.8 28.6 25.6 119 121 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 5,-0.2 0.897 109.1 53.0 -66.8 -38.2 -19.8 29.2 28.8 120 122 A D H X S+ 0 0 66 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.917 107.4 53.5 -62.1 -42.2 -22.8 30.7 30.7 121 123 A N H X S+ 0 0 109 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.905 109.7 46.8 -59.2 -42.5 -24.8 27.5 29.8 122 124 A L H X S+ 0 0 16 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.879 111.9 50.5 -66.5 -39.7 -22.0 25.3 31.3 123 125 A I H < S+ 0 0 64 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.902 110.7 50.0 -64.6 -40.9 -21.8 27.4 34.5 124 126 A T H < S+ 0 0 123 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.923 111.5 47.6 -63.2 -39.7 -25.6 27.2 34.9 125 127 A E H < S- 0 0 106 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.826 111.3-131.6 -75.2 -29.6 -25.6 23.5 34.5 126 128 A G < - 0 0 30 -4,-1.7 -2,-0.1 -5,-0.1 -1,-0.1 0.197 39.5 -17.6 95.4 151.6 -22.6 23.1 37.0 127 129 A A S S+ 0 0 55 -4,-0.1 266,-0.1 267,-0.1 2,-0.1 -0.271 97.1 58.4 -66.0 151.5 -19.3 21.1 36.9 128 130 A P + 0 0 96 0, 0.0 2,-0.3 0, 0.0 265,-0.2 0.502 68.2 178.0 -78.6 156.4 -18.1 18.9 35.3 129 131 A A E -F 392 0B 8 263,-2.2 263,-2.8 -2,-0.1 2,-0.8 -0.930 29.2-130.4-120.4 148.4 -18.4 20.5 31.8 130 132 A D E > -F 391 0B 24 -2,-0.3 4,-2.0 261,-0.2 5,-0.1 -0.831 18.1-168.3 -98.4 101.5 -17.1 18.9 28.5 131 133 A L T 4>S+ 0 0 1 259,-2.7 5,-3.1 -2,-0.8 6,-0.2 0.589 81.2 50.3 -73.2 -10.5 -15.1 21.6 26.9 132 134 A R T >4>S+ 0 0 6 3,-0.2 5,-2.3 4,-0.2 3,-0.7 0.888 120.5 28.3 -82.9 -63.7 -14.9 19.7 23.5 133 135 A N T 345S+ 0 0 61 1,-0.2 -2,-0.2 4,-0.1 256,-0.1 0.798 132.5 35.5 -70.9 -27.6 -18.5 18.8 22.9 134 136 A D T 3<5S+ 0 0 85 -4,-2.0 -1,-0.2 3,-0.1 -3,-0.2 0.285 133.5 11.3-111.7 8.5 -20.1 21.7 24.7 135 137 A F T <>5S+ 0 0 0 -3,-0.7 4,-2.5 -5,-0.1 5,-0.2 0.340 122.0 37.9-145.4 -72.9 -17.6 24.5 24.0 136 138 A A H > S+ 0 0 39 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.887 112.4 52.6 -61.7 -33.2 -20.0 24.3 18.9 139 141 A L H X S+ 0 0 1 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.923 112.1 45.1 -66.4 -44.2 -17.9 27.5 18.9 140 142 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.915 114.1 49.5 -62.5 -40.3 -16.1 26.3 15.7 141 143 A T H X S+ 0 0 12 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.933 112.3 46.5 -67.2 -48.8 -19.4 25.1 14.2 142 144 A A H X S+ 0 0 8 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.905 111.3 53.3 -58.6 -45.1 -21.1 28.5 14.9 143 145 A L H X S+ 0 0 0 -4,-2.4 4,-2.9 -5,-0.2 -1,-0.2 0.919 110.7 46.2 -54.6 -47.2 -18.2 30.4 13.5 144 146 A H H X S+ 0 0 9 -4,-2.2 4,-2.5 2,-0.2 6,-0.3 0.848 108.6 53.6 -74.0 -33.0 -18.2 28.4 10.3 145 147 A C H X>S+ 0 0 0 -4,-2.3 5,-2.0 2,-0.2 4,-1.3 0.931 113.5 45.2 -60.9 -44.0 -22.0 28.8 9.7 146 148 A K H <5S+ 0 0 58 -4,-2.3 3,-0.4 2,-0.2 -2,-0.2 0.929 113.0 49.0 -66.5 -46.0 -21.5 32.5 10.1 147 149 A V H <5S+ 0 0 11 -4,-2.9 53,-2.6 1,-0.3 -1,-0.2 0.901 116.1 43.7 -62.3 -37.6 -18.5 32.7 7.8 148 150 A L H <5S- 0 0 1 -4,-2.5 53,-2.2 51,-0.3 54,-0.5 0.660 108.9-123.9 -75.5 -23.5 -20.3 30.6 5.2 149 151 A G T <5 + 0 0 12 -4,-1.3 49,-0.3 -3,-0.4 -3,-0.2 0.685 65.0 133.1 86.4 17.6 -23.5 32.6 5.5 150 152 A I < - 0 0 8 -5,-2.0 -1,-0.3 -6,-0.3 -2,-0.1 -0.683 66.2 -77.4-104.8 163.1 -25.6 29.5 6.3 151 153 A P > - 0 0 45 0, 0.0 3,-2.0 0, 0.0 4,-0.5 -0.256 30.9-136.4 -60.5 137.5 -28.2 29.0 9.0 152 154 A Q G > S+ 0 0 80 1,-0.3 3,-1.5 2,-0.2 -7,-0.1 0.847 104.1 62.6 -56.4 -33.7 -26.8 28.3 12.5 153 155 A E G 3 S+ 0 0 166 1,-0.3 4,-0.3 2,-0.2 -1,-0.3 0.664 97.0 58.1 -75.2 -8.6 -29.4 25.6 13.0 154 156 A D G <> S+ 0 0 35 -3,-2.0 4,-1.8 1,-0.2 -1,-0.3 0.569 85.6 84.3 -89.0 -10.3 -27.9 23.6 10.0 155 157 A G H <> S+ 0 0 0 -3,-1.5 4,-2.9 -4,-0.5 5,-0.2 0.894 81.8 55.0 -59.0 -48.6 -24.5 23.5 11.7 156 158 A P H > S+ 0 0 87 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.901 109.2 46.4 -59.2 -43.8 -25.1 20.4 14.0 157 159 A K H > S+ 0 0 83 -4,-0.3 4,-0.6 2,-0.2 -2,-0.2 0.925 114.4 47.6 -67.4 -43.1 -26.1 18.1 11.2 158 160 A L H >< S+ 0 0 6 -4,-1.8 3,-1.2 1,-0.2 4,-0.3 0.905 110.9 54.0 -59.5 -43.3 -23.1 19.2 9.0 159 161 A F H >< S+ 0 0 48 -4,-2.9 3,-2.2 1,-0.3 4,-0.4 0.859 95.6 65.3 -60.4 -35.4 -20.8 18.8 12.0 160 162 A R H 3< S+ 0 0 65 -4,-1.9 3,-0.4 1,-0.3 -1,-0.3 0.711 91.8 65.0 -71.8 -9.5 -21.9 15.2 12.6 161 163 A S T XX S+ 0 0 6 -3,-1.2 4,-2.8 -4,-0.6 3,-1.4 0.737 86.9 76.2 -66.9 -22.0 -20.3 14.2 9.2 162 164 A L H <> S+ 0 0 8 -3,-2.2 4,-1.9 -4,-0.3 -1,-0.2 0.795 77.2 64.1 -75.2 -27.8 -16.9 15.1 10.5 163 165 A S H 34 S+ 0 0 52 -4,-0.4 -1,-0.3 -3,-0.4 -2,-0.1 0.679 120.2 29.3 -67.0 -15.1 -16.2 12.1 12.8 164 166 A I H X4 S+ 0 0 39 -3,-1.4 3,-2.0 -4,-0.2 -2,-0.2 0.718 114.3 59.3-104.5 -41.8 -16.2 10.0 9.6 165 167 A A H 3< S+ 0 0 28 -4,-2.8 -3,-0.2 1,-0.3 -2,-0.2 0.822 110.2 44.6 -63.3 -29.5 -15.1 12.5 6.9 166 168 A F T 3< S+ 0 0 32 -4,-1.9 217,-3.0 -5,-0.2 -1,-0.3 0.205 84.1 131.6-105.0 19.7 -11.8 13.1 8.7 167 169 A M B < -H 382 0C 65 -3,-2.0 2,-0.6 215,-0.2 215,-0.3 -0.312 52.6-143.6 -63.1 150.3 -11.0 9.5 9.4 168 170 A S + 0 0 5 213,-2.5 2,-0.3 212,-0.1 -94,-0.1 -0.874 39.7 168.5-115.6 87.9 -7.5 8.2 8.6 169 171 A S - 0 0 28 -2,-0.6 -96,-3.0 -96,-0.3 -133,-0.1 -0.747 47.7-137.1-110.3 150.5 -8.4 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 0.764 93.6 35.8 -71.1 -24.2 -6.6 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 -0.894 99.8 -80.1-129.8 155.7 -9.7 1.3 3.4 172 174 A P - 0 0 103 0, 0.0 -97,-0.1 0, 0.0 -1,-0.1 -0.181 42.5-133.8 -53.8 148.4 -12.5 3.4 1.8 173 175 A I >> - 0 0 27 -99,-0.4 3,-1.3 1,-0.2 4,-1.2 -0.894 8.4-157.9-115.1 110.0 -15.3 4.3 4.1 174 176 A P H 3> S+ 0 0 107 0, 0.0 4,-1.9 0, 0.0 3,-0.5 0.909 93.9 53.7 -59.1 -41.7 -18.8 3.8 2.8 175 177 A A H 3> S+ 0 0 32 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.793 98.8 64.2 -62.9 -29.5 -20.4 6.4 5.2 176 178 A A H <> S+ 0 0 6 -3,-1.3 4,-2.3 2,-0.2 -1,-0.2 0.912 106.0 44.0 -63.2 -39.3 -17.9 9.0 4.0 177 179 A K H X S+ 0 0 137 -4,-1.2 4,-2.8 -3,-0.5 5,-0.3 0.914 111.9 52.8 -69.1 -40.7 -19.5 8.9 0.5 178 180 A I H X S+ 0 0 119 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.955 115.8 40.0 -56.8 -52.1 -23.0 8.8 1.9 179 181 A N H X S+ 0 0 43 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.878 113.3 54.6 -68.0 -40.2 -22.3 12.0 3.9 180 182 A W H X S+ 0 0 24 -4,-2.3 4,-2.8 -5,-0.3 5,-0.2 0.948 110.3 46.4 -57.5 -52.2 -20.3 13.7 1.2 181 183 A D H X S+ 0 0 71 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.912 114.4 47.7 -65.2 -35.8 -23.1 13.3 -1.4 182 184 A R H X S+ 0 0 63 -4,-2.0 4,-2.1 -5,-0.3 -1,-0.2 0.902 113.1 47.7 -68.1 -40.7 -25.7 14.5 1.1 183 185 A D H X S+ 0 0 22 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.852 110.2 52.1 -69.8 -39.7 -23.6 17.5 2.2 184 186 A I H X S+ 0 0 17 -4,-2.8 4,-2.8 2,-0.2 -1,-0.2 0.903 108.3 52.1 -61.1 -44.1 -22.9 18.5 -1.5 185 187 A E H X S+ 0 0 142 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.898 109.4 50.2 -60.0 -42.7 -26.6 18.4 -2.1 186 188 A Y H X S+ 0 0 55 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.942 111.9 46.3 -59.8 -48.0 -27.1 20.7 0.8 187 189 A M H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.3 -2,-0.2 0.885 109.7 54.7 -69.0 -32.5 -24.5 23.2 -0.4 188 190 A A H X S+ 0 0 45 -4,-2.8 4,-0.8 1,-0.2 -1,-0.3 0.894 109.1 48.6 -64.7 -42.7 -26.0 23.0 -4.0 189 191 A G H >X S+ 0 0 38 -4,-2.1 3,-0.9 1,-0.2 4,-0.5 0.879 106.0 57.6 -64.6 -36.2 -29.3 24.0 -2.5 190 192 A I H >< S+ 0 0 5 -4,-2.1 3,-1.3 1,-0.3 6,-0.3 0.892 101.9 54.9 -59.5 -41.5 -27.7 26.8 -0.6 191 193 A L H 3< S+ 0 0 5 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.722 111.9 44.6 -65.7 -21.9 -26.4 28.3 -3.8 192 194 A E H << S+ 0 0 90 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.385 91.4 101.1 -95.1 -2.4 -30.1 28.3 -5.1 193 195 A N X< - 0 0 49 -3,-1.3 3,-2.0 -4,-0.5 12,-0.0 -0.708 61.1-154.2 -97.0 114.3 -31.5 29.7 -1.9 194 196 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.2 0, 0.0 -4,-0.1 0.710 89.8 68.6 -64.7 -14.3 -32.3 33.5 -2.1 195 197 A N T 3 S+ 0 0 134 1,-0.1 2,-1.2 2,-0.1 3,-0.2 0.736 80.0 87.2 -71.6 -12.8 -31.9 33.9 1.6 196 198 A I < + 0 0 11 -3,-2.0 -1,-0.1 -6,-0.3 -46,-0.1 -0.695 43.3 131.8 -97.4 97.2 -28.2 33.2 1.4 197 199 A T + 0 0 79 -2,-1.2 2,-0.2 -48,-0.2 -1,-0.2 0.361 54.0 61.0-125.5 -3.5 -26.7 36.6 0.7 198 200 A T S > S+ 0 0 86 -49,-0.3 4,-1.8 -3,-0.2 3,-0.2 -0.742 82.7 21.5-121.6 171.3 -23.8 36.9 3.1 199 201 A G H > S- 0 0 30 -2,-0.2 4,-2.2 3,-0.2 -51,-0.3 -0.036 109.0 -41.6 71.6-169.5 -20.6 35.0 3.9 200 202 A L H > S+ 0 0 1 -53,-2.6 4,-2.7 2,-0.2 5,-0.2 0.914 140.1 47.7 -63.8 -46.1 -18.7 32.7 1.6 201 203 A M H > S+ 0 0 0 -53,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.849 110.1 52.7 -69.9 -32.2 -21.7 31.0 0.2 202 204 A G H X S+ 0 0 1 -4,-1.8 4,-1.7 -54,-0.5 -2,-0.2 0.922 112.9 46.0 -66.6 -38.4 -23.5 34.4 -0.4 203 205 A E H X S+ 0 0 58 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.936 113.6 47.1 -70.3 -45.8 -20.4 35.5 -2.4 204 206 A L 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