==== 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 4G48 . 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) . 17143.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 266 67.5 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 . 16 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 13.5 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 2 1 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 0 157 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.3 13.3 9.9 -13.7 2 4 A T - 0 0 142 3,-0.0 2,-0.1 0, 0.0 3,-0.1 -0.926 360.0-114.6-128.8 154.4 11.1 6.8 -13.7 3 5 A V - 0 0 112 -2,-0.3 3,-0.1 1,-0.1 2,-0.0 -0.420 50.8 -75.2 -81.7 164.0 8.8 5.3 -11.1 4 6 A L - 0 0 44 1,-0.1 -1,-0.1 -2,-0.1 29,-0.1 -0.307 64.3 -85.2 -59.3 138.5 9.4 1.8 -9.6 5 7 A L - 0 0 59 26,-0.3 28,-2.4 27,-0.1 2,-0.3 -0.177 51.0-141.3 -46.9 127.7 8.6 -1.1 -12.0 6 8 A E B -a 33 0A 114 26,-0.2 28,-0.2 -3,-0.1 -1,-0.1 -0.696 16.4-107.1 -99.9 146.1 4.9 -2.0 -11.7 7 9 A V S S+ 0 0 15 26,-2.3 28,-0.2 -2,-0.3 2,-0.1 -0.930 85.5 43.6-118.9 151.5 3.2 -5.4 -11.7 8 10 A P - 0 0 67 0, 0.0 3,-0.1 0, 0.0 272,-0.1 0.558 64.8-159.6 -80.9 166.1 1.5 -7.1 -13.4 9 11 A F - 0 0 53 1,-0.3 2,-0.3 -2,-0.1 -3,-0.1 0.870 68.3 -5.5 -78.9 -40.2 3.4 -6.6 -16.7 10 12 A S - 0 0 32 269,-0.2 -1,-0.3 2,-0.1 370,-0.0 -0.978 43.8-146.5-158.1 141.0 0.6 -7.6 -19.1 11 13 A A + 0 0 31 -2,-0.3 2,-0.2 -3,-0.1 375,-0.2 0.513 67.7 115.6 -84.2 -5.7 -2.9 -9.1 -19.0 12 14 A R - 0 0 66 1,-0.1 3,-0.2 366,-0.1 -2,-0.1 -0.467 45.1-171.0 -68.0 130.9 -2.3 -11.0 -22.3 13 15 A G S S+ 0 0 7 -2,-0.2 263,-0.4 1,-0.2 -1,-0.1 0.301 75.4 68.4-102.1 8.6 -2.4 -14.7 -21.9 14 16 A D S S+ 0 0 42 1,-0.2 2,-0.3 261,-0.1 -1,-0.2 0.422 104.5 28.0-108.5 -4.2 -1.1 -15.6 -25.3 15 17 A R S S- 0 0 87 -3,-0.2 -1,-0.2 261,-0.1 -3,-0.0 -0.982 70.3-127.8-154.5 148.1 2.5 -14.3 -25.0 16 18 A I - 0 0 51 -2,-0.3 2,-0.1 -3,-0.1 -3,-0.1 -0.840 36.1-114.5 -97.0 132.1 5.1 -13.8 -22.3 17 19 A P >> - 0 0 34 0, 0.0 3,-1.8 0, 0.0 4,-0.6 -0.383 16.3-125.3 -65.3 141.1 6.7 -10.3 -22.1 18 20 A D H 3> S+ 0 0 143 1,-0.3 4,-1.8 2,-0.2 3,-0.3 0.763 105.4 74.4 -55.2 -27.6 10.4 -10.1 -22.8 19 21 A A H 3> S+ 0 0 42 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.781 85.8 62.9 -59.5 -28.5 10.8 -8.4 -19.4 20 22 A V H <> S+ 0 0 1 -3,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.958 106.1 41.7 -65.3 -49.3 10.3 -11.7 -17.6 21 23 A A H X S+ 0 0 49 -4,-0.6 4,-2.1 -3,-0.3 -1,-0.2 0.870 114.2 54.1 -64.7 -36.2 13.5 -13.3 -19.1 22 24 A E H X S+ 0 0 75 -4,-1.8 4,-2.4 2,-0.2 5,-0.4 0.927 112.0 43.3 -62.3 -46.7 15.4 -10.0 -18.6 23 25 A L H X S+ 0 0 14 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.908 111.7 54.0 -63.4 -44.3 14.5 -9.9 -14.9 24 26 A R H < S+ 0 0 21 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.899 114.7 40.5 -61.6 -39.3 15.1 -13.6 -14.4 25 27 A T H < S+ 0 0 122 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.913 129.4 26.2 -73.9 -43.9 18.6 -13.2 -15.9 26 28 A R H < S+ 0 0 80 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.811 139.3 7.6 -95.1 -36.1 19.6 -9.9 -14.3 27 29 A E < + 0 0 72 -4,-2.8 -1,-0.2 -5,-0.4 -2,-0.2 -0.500 56.9 177.2-151.7 75.9 17.6 -9.7 -11.1 28 30 A P S S+ 0 0 38 0, 0.0 16,-2.6 0, 0.0 17,-0.6 0.592 85.3 36.4 -65.5 -12.0 15.6 -12.9 -10.2 29 31 A I E S+ B 0 43A 12 14,-0.2 2,-0.3 -6,-0.1 14,-0.2 -0.954 83.0 146.0-134.2 123.9 14.4 -11.1 -7.1 30 32 A R E - B 0 42A 52 12,-1.7 12,-3.1 -2,-0.4 2,-0.2 -0.992 48.0 -90.9-155.3 159.3 13.7 -7.4 -7.3 31 33 A K E + B 0 41A 33 -2,-0.3 2,-0.3 10,-0.2 -26,-0.3 -0.481 44.4 167.9 -79.0 138.6 11.5 -4.7 -5.9 32 34 A V E - B 0 40A 0 8,-2.6 8,-2.2 -2,-0.2 2,-0.4 -0.885 31.4-118.6-138.1 168.8 8.2 -3.9 -7.7 33 35 A R E -aB 6 39A 76 -28,-2.4 -26,-2.3 -2,-0.3 6,-0.2 -0.955 25.2-146.0-113.9 133.2 5.1 -1.8 -6.9 34 36 A T > - 0 0 6 4,-2.9 3,-1.9 -2,-0.4 38,-0.1 -0.349 34.6 -94.7 -89.3 173.8 1.6 -3.5 -6.8 35 37 A I T 3 S+ 0 0 61 36,-0.6 135,-0.1 1,-0.3 37,-0.1 0.678 124.0 58.2 -63.5 -18.0 -1.7 -2.0 -7.9 36 38 A T T 3 S- 0 0 51 34,-0.5 -1,-0.3 35,-0.4 3,-0.1 0.589 119.8-107.4 -85.0 -12.3 -2.4 -0.9 -4.3 37 39 A G S < S+ 0 0 37 -3,-1.9 -2,-0.1 1,-0.4 2,-0.1 0.285 77.7 132.8 99.5 -7.6 0.8 1.2 -4.2 38 40 A A - 0 0 19 32,-0.5 -4,-2.9 -5,-0.1 -1,-0.4 -0.381 55.4-122.9 -71.7 150.5 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 -0.680 35.1 172.5 -89.2 153.7 6.1 -2.5 -2.6 40 42 A A E -B 32 0A 2 -8,-2.2 -8,-2.6 -2,-0.3 2,-0.6 -0.972 36.0-109.2-151.5 162.4 6.9 -6.2 -3.0 41 43 A W E -Bc 31 303A 42 261,-2.7 263,-3.2 -2,-0.3 2,-0.6 -0.899 29.9-151.8 -98.0 119.3 9.7 -8.6 -4.0 42 44 A L E -Bc 30 304A 3 -12,-3.1 -12,-1.7 -2,-0.6 2,-0.5 -0.826 7.9-160.6 -93.2 122.9 9.0 -10.2 -7.4 43 45 A V E +Bc 29 305A 0 261,-2.9 263,-2.6 -2,-0.6 -14,-0.2 -0.909 19.6 164.0-108.2 125.6 10.7 -13.6 -7.6 44 46 A S + 0 0 0 -16,-2.6 2,-0.3 -2,-0.5 -20,-0.1 0.366 41.1 87.5-130.9 2.9 11.1 -14.9 -11.2 45 47 A S S > S- 0 0 13 -17,-0.6 4,-2.7 1,-0.1 265,-0.3 -0.787 74.4-123.8-102.9 153.8 13.6 -17.9 -11.3 46 48 A Y H > S+ 0 0 24 263,-0.4 4,-2.5 -2,-0.3 5,-0.2 0.941 111.3 50.7 -56.7 -47.6 12.8 -21.5 -10.8 47 49 A A H > S+ 0 0 64 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.911 115.7 39.7 -59.3 -45.5 15.3 -21.8 -7.9 48 50 A L H > S+ 0 0 19 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.862 113.5 54.3 -78.1 -33.9 14.1 -18.8 -6.0 49 51 A C H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.932 111.5 45.6 -60.2 -46.1 10.4 -19.5 -6.7 50 52 A T H X S+ 0 0 15 -4,-2.5 4,-1.8 -5,-0.3 -2,-0.2 0.903 109.6 55.5 -65.3 -39.7 10.7 -23.0 -5.3 51 53 A Q H < S+ 0 0 63 -4,-1.9 4,-0.5 -5,-0.2 -2,-0.2 0.944 111.0 44.3 -56.6 -49.5 12.7 -21.7 -2.3 52 54 A V H >< S+ 0 0 0 -4,-2.3 3,-1.1 1,-0.2 6,-0.3 0.929 114.1 47.9 -64.3 -44.9 9.9 -19.3 -1.4 53 55 A L H 3< S+ 0 0 8 -4,-2.3 287,-0.5 1,-0.2 288,-0.3 0.751 112.0 50.9 -69.9 -22.6 7.0 -21.8 -1.9 54 56 A E T 3< S+ 0 0 107 -4,-1.8 2,-0.6 -3,-0.2 -1,-0.2 0.434 95.8 78.2 -93.9 -0.5 8.8 -24.5 0.2 55 57 A D X - 0 0 31 -3,-1.1 3,-2.3 -4,-0.5 -1,-0.1 -0.919 62.8-162.2-113.7 107.2 9.6 -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 0.634 83.7 80.0 -66.4 -13.2 6.5 -21.8 5.4 57 59 A R T 3 S+ 0 0 118 1,-0.2 230,-2.2 2,-0.1 2,-1.0 0.729 81.3 72.4 -65.7 -18.9 8.1 -18.7 7.0 58 60 A F E < S-D 286 0A 4 -3,-2.3 2,-0.4 -6,-0.3 228,-0.2 -0.855 92.7-157.0 -88.8 100.2 6.8 -17.1 3.8 59 61 A S E -D 285 0A 18 226,-2.7 226,-2.4 -2,-1.0 4,-0.3 -0.661 35.3-169.0 -97.2 131.7 3.2 -17.2 4.9 60 62 A M S > S+ 0 0 55 -2,-0.4 3,-1.8 224,-0.2 4,-0.4 0.946 94.1 54.4 -69.9 -51.2 -0.1 -17.2 2.9 61 63 A K G > S+ 0 0 120 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.878 102.2 56.9 -50.9 -44.3 -2.2 -16.7 6.0 62 64 A E G > S+ 0 0 37 1,-0.3 3,-1.7 223,-0.2 -1,-0.3 0.643 85.0 79.2 -70.8 -13.7 -0.3 -13.6 7.1 63 65 A T G < S+ 0 0 16 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.749 89.8 59.3 -61.9 -20.3 -0.9 -11.8 3.8 64 66 A A G < S+ 0 0 17 -3,-1.8 -1,-0.3 -4,-0.4 -2,-0.2 0.465 78.3 122.7 -86.0 -3.5 -4.4 -11.1 5.3 65 67 A A S X S- 0 0 44 -3,-1.7 3,-1.7 1,-0.1 2,-0.1 -0.302 73.1-104.1 -62.7 140.5 -3.0 -9.2 8.3 66 68 A A T 3 S+ 0 0 107 1,-0.2 -1,-0.1 3,-0.0 -2,-0.1 -0.395 106.4 20.7 -61.3 137.7 -4.3 -5.7 8.8 67 69 A G T 3 S+ 0 0 89 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.451 91.2 137.2 84.7 -2.1 -1.6 -3.1 7.8 68 70 A A < - 0 0 15 -3,-1.7 -1,-0.3 -5,-0.1 2,-0.3 -0.456 67.7 -98.0 -73.8 148.4 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 -0.560 51.9-145.7 -61.1 130.8 1.6 -4.5 2.2 70 72 A R - 0 0 57 -2,-0.3 -32,-0.5 1,-0.1 -34,-0.5 -0.854 30.6-159.5-111.7 138.5 -1.0 -5.9 -0.2 71 73 A L S S- 0 0 16 -2,-0.4 -36,-0.6 1,-0.3 -35,-0.4 0.889 86.4 -27.3 -67.6 -42.8 -1.0 -7.3 -3.8 72 74 A N S S- 0 0 19 -37,-0.1 -1,-0.3 -38,-0.1 98,-0.2 -0.937 84.5 -67.3-162.6 174.0 -4.7 -6.5 -4.1 73 75 A A - 0 0 10 96,-3.1 96,-0.3 -2,-0.3 2,-0.1 -0.445 53.9-103.6 -75.2 146.2 -7.8 -6.0 -1.9 74 76 A L - 0 0 53 1,-0.1 99,-0.4 -2,-0.1 -1,-0.1 -0.459 29.0-174.6 -63.1 137.0 -9.3 -9.0 -0.1 75 77 A T S S+ 0 0 27 -2,-0.1 -1,-0.1 97,-0.1 105,-0.1 0.358 72.4 47.9-111.1 3.3 -12.5 -10.3 -1.8 76 78 A V S S- 0 0 41 104,-0.0 5,-0.1 1,-0.0 101,-0.1 -0.884 105.3 -78.2-130.3 163.3 -13.2 -12.8 1.0 77 79 A P >> - 0 0 32 0, 0.0 3,-1.8 0, 0.0 4,-0.5 -0.375 47.6-114.7 -59.4 145.4 -13.2 -12.4 4.8 78 80 A P G >4 S+ 0 0 71 0, 0.0 3,-1.2 0, 0.0 4,-0.4 0.809 114.4 60.1 -56.5 -33.6 -9.7 -12.4 6.2 79 81 A E G >4 S+ 0 0 113 1,-0.2 3,-1.0 2,-0.2 7,-0.2 0.797 95.6 64.3 -63.9 -25.7 -10.1 -15.7 8.0 80 82 A V G X4 S+ 0 0 10 -3,-1.8 3,-1.8 1,-0.3 -1,-0.2 0.704 82.6 74.7 -74.1 -18.5 -10.9 -17.4 4.7 81 83 A V G << S+ 0 0 29 -3,-1.2 3,-0.3 -4,-0.5 -1,-0.3 0.843 96.0 52.0 -60.6 -30.1 -7.4 -16.7 3.4 82 84 A N G <> S+ 0 0 34 -3,-1.0 4,-2.5 -4,-0.4 -1,-0.3 -0.023 77.0 136.3 -91.1 30.1 -6.4 -19.6 5.8 83 85 A N H <> + 0 0 21 -3,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.875 69.0 43.0 -48.0 -53.6 -9.1 -21.8 4.2 84 86 A M H > S+ 0 0 46 -3,-0.3 4,-2.8 1,-0.2 -1,-0.2 0.877 113.4 53.2 -68.6 -34.0 -7.0 -25.0 3.9 85 87 A G H > S+ 0 0 19 -3,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.885 109.5 48.8 -60.9 -42.0 -5.6 -24.5 7.4 86 88 A N H X S+ 0 0 49 -4,-2.5 4,-1.4 2,-0.2 -2,-0.2 0.915 111.9 48.8 -63.8 -44.0 -9.1 -24.2 8.8 87 89 A I H <>S+ 0 0 0 -4,-2.4 5,-2.4 -5,-0.2 6,-0.5 0.932 112.8 48.2 -60.8 -45.8 -10.2 -27.3 6.9 88 90 A A H ><5S+ 0 0 43 -4,-2.8 3,-1.8 1,-0.2 5,-0.2 0.934 110.0 51.3 -59.4 -47.8 -7.1 -29.2 8.2 89 91 A D H 3<5S+ 0 0 137 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.755 106.3 55.5 -62.8 -26.5 -7.8 -28.0 11.8 90 92 A A T 3<5S- 0 0 20 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.433 116.6-115.3 -85.4 -0.5 -11.4 -29.2 11.6 91 93 A G T < 5S+ 0 0 45 -3,-1.8 4,-0.2 -4,-0.2 -3,-0.2 0.722 85.7 116.0 72.5 24.4 -10.1 -32.7 10.6 92 94 A L >< + 0 0 0 -5,-2.4 4,-2.5 -6,-0.2 5,-0.2 0.438 36.5 97.7-104.1 -0.9 -11.7 -32.4 7.2 93 95 A R H > S+ 0 0 134 -6,-0.5 4,-2.6 -5,-0.2 5,-0.2 0.934 86.0 43.9 -58.4 -52.5 -8.7 -32.4 4.8 94 96 A K H > S+ 0 0 131 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.909 114.9 50.4 -61.1 -40.3 -8.8 -36.1 3.9 95 97 A A H > S+ 0 0 23 -4,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.917 111.8 46.5 -65.0 -43.9 -12.5 -36.1 3.3 96 98 A V H X S+ 0 0 3 -4,-2.5 4,-1.1 2,-0.2 -2,-0.2 0.939 113.0 49.8 -63.9 -45.2 -12.4 -33.0 1.1 97 99 A M H >< S+ 0 0 60 -4,-2.6 3,-0.6 -5,-0.2 4,-0.2 0.914 109.7 51.0 -61.1 -43.1 -9.5 -34.4 -0.9 98 100 A K H >< S+ 0 0 144 -4,-2.4 3,-0.9 1,-0.2 -1,-0.2 0.863 107.6 54.3 -61.7 -35.6 -11.3 -37.7 -1.5 99 101 A A H 3< S+ 0 0 25 -4,-1.7 101,-0.2 1,-0.2 -1,-0.2 0.735 107.8 49.1 -73.7 -22.5 -14.4 -35.9 -2.7 100 102 A I T << S+ 0 0 10 -4,-1.1 248,-0.3 -3,-0.6 -1,-0.2 0.234 79.5 117.3-107.1 16.7 -12.7 -33.9 -5.4 101 103 A T X - 0 0 58 -3,-0.9 3,-1.0 -4,-0.2 244,-0.0 -0.567 67.3-132.3 -77.5 147.1 -10.7 -36.7 -7.1 102 104 A P T 3 S+ 0 0 18 0, 0.0 6,-0.3 0, 0.0 -1,-0.1 0.443 93.6 84.6 -78.6 5.1 -11.6 -37.4 -10.7 103 105 A K T 3 + 0 0 81 4,-0.1 3,-0.1 2,-0.1 -3,-0.0 0.462 55.4 126.7 -89.8 -4.1 -11.7 -41.1 -9.9 104 106 A A S X> S- 0 0 47 -3,-1.0 3,-2.0 1,-0.1 4,-0.5 -0.264 77.2 -88.0 -52.8 138.0 -15.3 -41.1 -8.7 105 107 A P T 34 S+ 0 0 136 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.278 109.1 0.8 -52.8 123.2 -17.5 -43.7 -10.5 106 108 A G T 3> S+ 0 0 56 -3,-0.1 4,-2.2 1,-0.1 5,-0.1 0.313 97.6 113.3 83.9 -8.2 -19.0 -42.3 -13.7 107 109 A L H <> S+ 0 0 9 -3,-2.0 4,-2.1 1,-0.2 5,-0.1 0.935 77.7 46.3 -64.9 -47.3 -17.4 -38.8 -13.2 108 110 A E H X S+ 0 0 52 -4,-0.5 4,-2.5 -6,-0.3 -1,-0.2 0.901 112.2 50.9 -61.7 -40.2 -15.2 -39.1 -16.3 109 111 A Q H > S+ 0 0 94 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.886 108.6 52.6 -66.2 -36.1 -18.0 -40.4 -18.4 110 112 A F H X S+ 0 0 50 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.911 109.1 50.1 -60.3 -44.2 -20.1 -37.5 -17.3 111 113 A L H X S+ 0 0 1 -4,-2.1 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A N H X S+ 0 0 108 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.868 109.9 49.1 -64.8 -37.5 -24.7 -27.7 -29.8 122 124 A L H X S+ 0 0 16 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.899 110.8 50.1 -66.4 -41.3 -21.9 -25.5 -31.2 123 125 A I H < S+ 0 0 63 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.904 110.1 51.0 -64.9 -40.2 -21.7 -27.5 -34.4 124 126 A T H < S+ 0 0 124 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.895 110.6 48.0 -62.5 -42.3 -25.5 -27.3 -34.8 125 127 A E H < S- 0 0 108 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.776 110.8-133.2 -72.5 -26.2 -25.6 -23.5 -34.4 126 128 A G < - 0 0 29 -4,-1.6 -2,-0.1 -5,-0.1 -1,-0.1 0.152 38.2 -15.8 89.0 154.1 -22.7 -23.1 -36.9 127 129 A A S S+ 0 0 56 -4,-0.1 266,-0.1 267,-0.1 2,-0.1 -0.324 96.8 57.6 -69.9 152.5 -19.5 -21.1 -36.8 128 130 A P + 0 0 96 0, 0.0 2,-0.3 0, 0.0 265,-0.2 0.517 69.9 177.6 -79.7 153.9 -18.3 -18.9 -35.3 129 131 A A E -F 392 0B 9 263,-2.3 263,-3.0 -2,-0.1 2,-0.8 -0.880 29.8-129.2-117.0 153.0 -18.4 -20.5 -31.9 130 132 A D E > -F 391 0B 25 -2,-0.3 4,-2.0 261,-0.2 5,-0.1 -0.879 18.1-168.8-102.4 104.2 -17.2 -19.0 -28.6 131 133 A L T 4>S+ 0 0 0 259,-2.6 5,-3.2 -2,-0.8 6,-0.2 0.614 82.2 47.7 -72.2 -13.9 -15.1 -21.7 -26.9 132 134 A R T >4>S+ 0 0 6 3,-0.2 5,-2.5 4,-0.2 3,-0.7 0.913 120.1 31.0 -84.0 -62.6 -14.8 -19.9 -23.6 133 135 A N T 345S+ 0 0 57 1,-0.2 -2,-0.2 3,-0.1 256,-0.0 0.770 132.1 33.1 -70.8 -24.6 -18.4 -18.9 -22.9 134 136 A D T 3<5S+ 0 0 85 -4,-2.0 -1,-0.2 3,-0.1 -3,-0.2 0.268 134.4 12.8-118.9 11.4 -20.1 -21.9 -24.7 135 137 A F T <>5S+ 0 0 0 -3,-0.7 4,-2.2 -4,-0.2 5,-0.2 0.332 122.1 38.5-142.0 -71.2 -17.5 -24.7 -24.0 136 138 A A H > S+ 0 0 39 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.873 112.3 52.7 -60.5 -34.0 -19.9 -24.4 -19.0 139 141 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.937 111.3 45.9 -65.5 -46.5 -17.8 -27.6 -18.9 140 142 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.915 114.2 48.6 -57.5 -46.4 -16.0 -26.4 -15.8 141 143 A T H X S+ 0 0 13 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.937 112.0 47.8 -63.7 -46.7 -19.3 -25.3 -14.2 142 144 A A H X S+ 0 0 8 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.916 110.8 52.5 -58.9 -45.0 -21.0 -28.7 -14.9 143 145 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.915 110.9 46.7 -57.9 -44.7 -18.0 -30.6 -13.6 144 146 A H H X S+ 0 0 9 -4,-2.2 4,-2.4 2,-0.2 6,-0.2 0.841 108.7 52.9 -75.0 -31.8 -18.1 -28.7 -10.3 145 147 A C H X>S+ 0 0 0 -4,-2.2 5,-1.9 2,-0.2 4,-1.5 0.935 113.6 46.2 -60.7 -44.7 -21.8 -29.0 -9.8 146 148 A K H <5S+ 0 0 59 -4,-2.3 3,-0.3 2,-0.2 -2,-0.2 0.946 113.4 47.6 -61.7 -49.8 -21.4 -32.8 -10.2 147 149 A V H <5S+ 0 0 10 -4,-2.8 53,-2.7 1,-0.2 -1,-0.2 0.880 115.8 44.9 -61.3 -38.2 -18.3 -32.9 -7.9 148 150 A L H <5S- 0 0 1 -4,-2.4 53,-2.2 51,-0.3 54,-0.5 0.712 108.7-123.6 -77.4 -22.2 -20.1 -30.9 -5.2 149 151 A G T <5 + 0 0 12 -4,-1.5 49,-0.3 -3,-0.3 -3,-0.2 0.685 65.8 133.1 86.4 19.7 -23.4 -32.8 -5.5 150 152 A I < - 0 0 8 -5,-1.9 -1,-0.3 -6,-0.2 -2,-0.1 -0.669 66.2 -79.6-106.3 158.5 -25.5 -29.8 -6.3 151 153 A P > - 0 0 46 0, 0.0 3,-1.8 0, 0.0 4,-0.4 -0.283 30.0-135.1 -60.0 136.0 -28.1 -29.3 -9.0 152 154 A Q G > 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-9.1 162 164 A L H <> S+ 0 0 8 -3,-2.0 4,-2.1 -4,-0.3 -1,-0.2 0.766 77.6 65.1 -75.9 -27.9 -16.9 -15.1 -10.4 163 165 A S H 34 S+ 0 0 55 -3,-0.4 -1,-0.3 -4,-0.4 -2,-0.1 0.699 120.3 28.8 -65.5 -16.4 -16.1 -12.2 -12.7 164 166 A I H X4 S+ 0 0 40 -3,-1.2 3,-1.9 -4,-0.2 -2,-0.2 0.755 114.9 59.8-104.6 -42.3 -16.2 -10.1 -9.6 165 167 A A H 3< S+ 0 0 28 -4,-2.8 -3,-0.2 1,-0.3 -2,-0.2 0.838 109.6 44.3 -58.0 -36.6 -15.1 -12.6 -6.9 166 168 A F T 3< S+ 0 0 34 -4,-2.1 217,-2.9 -5,-0.2 -1,-0.3 0.151 84.0 133.7-101.2 21.9 -11.8 -13.2 -8.6 167 169 A M B < -H 382 0C 65 -3,-1.9 2,-0.6 215,-0.2 215,-0.3 -0.336 51.6-143.7 -61.5 148.4 -11.0 -9.6 -9.3 168 170 A S + 0 0 6 213,-2.2 2,-0.3 212,-0.1 -94,-0.1 -0.872 39.3 170.1-115.3 91.0 -7.6 -8.3 -8.5 169 171 A S - 0 0 27 -2,-0.6 -96,-3.1 -96,-0.3 -133,-0.1 -0.720 46.9-138.6-113.3 149.8 -8.5 -4.8 -7.3 170 172 A A S S+ 0 0 34 -2,-0.3 -1,-0.1 -98,-0.2 -100,-0.1 0.756 93.5 35.4 -72.5 -23.8 -6.6 -2.0 -5.6 171 173 A D S S- 0 0 111 -98,-0.1 -98,-0.2 1,-0.1 -2,-0.1 -0.886 99.7 -80.7-131.7 156.7 -9.7 -1.4 -3.4 172 174 A P - 0 0 103 0, 0.0 -97,-0.1 0, 0.0 -2,-0.1 -0.212 42.7-134.1 -54.6 149.3 -12.5 -3.4 -1.7 173 175 A I >> - 0 0 28 -99,-0.4 4,-1.1 1,-0.2 3,-1.0 -0.910 9.7-159.8-116.2 108.5 -15.3 -4.4 -4.0 174 176 A P H >> S+ 0 0 106 0, 0.0 4,-1.7 0, 0.0 3,-0.6 0.901 93.7 55.4 -54.5 -42.6 -18.9 -3.9 -2.7 175 177 A A H 3> S+ 0 0 33 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.810 98.9 62.8 -60.9 -29.2 -20.4 -6.4 -5.2 176 178 A A H <> S+ 0 0 5 -3,-1.0 4,-2.3 1,-0.2 -1,-0.2 0.901 104.5 46.8 -64.5 -38.0 -18.0 -9.1 -3.9 177 179 A K H < S+ 0 0 42 -4,-2.1 3,-0.7 1,-0.2 4,-0.5 0.883 106.1 56.1 -63.9 -40.0 -29.2 -24.2 2.5 190 192 A I H >< S+ 0 0 5 -4,-2.0 3,-1.3 1,-0.2 6,-0.3 0.897 102.0 56.5 -59.0 -40.5 -27.5 -27.1 0.6 191 193 A L H 3< S+ 0 0 6 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.757 111.6 43.1 -64.7 -25.0 -26.2 -28.5 3.9 192 194 A E T << S+ 0 0 84 -4,-0.8 -1,-0.3 -3,-0.7 -2,-0.2 0.411 90.8 106.0 -98.2 -0.1 -29.8 -28.6 5.2 193 195 A N X - 0 0 48 -3,-1.3 3,-1.8 -4,-0.5 12,-0.0 -0.722 58.3-155.9 -89.3 115.1 -31.3 -30.0 2.0 194 196 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.711 90.3 66.5 -64.1 -19.0 -32.2 -33.7 2.2 195 197 A N T 3 S+ 0 0 134 1,-0.1 2,-1.0 2,-0.1 3,-0.2 0.670 82.5 85.1 -72.6 -16.8 -31.9 -34.1 -1.6 196 198 A I < + 0 0 11 -3,-1.8 -1,-0.1 -6,-0.3 -46,-0.1 -0.739 43.5 132.1 -96.9 99.4 -28.2 -33.5 -1.4 197 199 A T + 0 0 83 -2,-1.0 2,-0.2 -48,-0.2 -1,-0.2 0.370 52.7 66.8-129.2 -1.1 -26.5 -36.8 -0.6 198 200 A T S > S+ 0 0 87 -49,-0.3 4,-1.8 -3,-0.2 3,-0.2 -0.730 81.9 13.5-120.5 170.5 -23.6 -37.1 -3.1 199 201 A G H > S- 0 0 32 -2,-0.2 4,-2.2 2,-0.2 -51,-0.3 -0.053 110.2 -35.7 66.6-165.1 -20.4 -35.4 -3.9 200 202 A L H > S+ 0 0 1 -53,-2.7 4,-2.7 -101,-0.2 5,-0.2 0.908 140.5 46.1 -60.1 -46.6 -18.5 -32.9 -1.7 201 203 A M H > S+ 0 0 0 -53,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.862 110.6 53.8 -69.6 -32.7 -21.6 -31.3 -0.2 202 204 A G H X S+ 0 0 1 -4,-1.8 4,-1.7 -54,-0.5 -1,-0.2 0.924 112.2 45.1 -63.5 -42.4 -23.3 -34.6 0.4 203 205 A E H X S+ 0 0 56 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.926 113.3 48.3 -67.5 -44.6 -20.2 -35.7 2.4 204 206 A L H X S+ 0 0 1 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.892 108.2 56.8 -62.8 -35.9 -19.9 -32.5 4.3 205 207 A S H X S+ 0 0 24 -4,-2.3 4,-0.6 -5,-0.2 -1,-0.2 0.897 110.8 43.3 -63.0 -39.4 -23.7 -32.7 5.1 206 208 A R H >< S+ 0 0 122 -4,-1.7 3,-1.0 2,-0.2 4,-0.3 0.925 113.1 50.0 -71.3 -45.4 -23.1 -36.1 6.7 207 209 A L H >< S+ 0 0 19 -4,-2.7 3,-1.8 1,-0.2 6,-0.3 0.884 102.2 64.4 -60.4 -35.4 -20.0 -35.2 8.6 208 210 A R H 3< S+ 0 0 39 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.805 106.1 43.0 -57.4 -30.9 -21.8 -32.1 9.9 209 211 A K T << S+ 0 0 152 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.343 93.1 103.5 -99.0 5.3 -24.3 -34.4 11.8 210 212 A D S X S- 0 0 71 -3,-1.8 3,-2.4 -4,-0.3 4,-0.2 -0.720 76.9-127.5 -90.4 138.4 -21.6 -36.8 13.0 211 213 A P G > S+ 0 0 105 0, 0.0 3,-1.3 0, 0.0 4,-0.2 0.797 106.1 63.8 -55.1 -31.4 -20.5 -36.5 16.7 212 214 A A G 3 S+ 0 0 74 1,-0.3 3,-0.1 2,-0.1 -4,-0.1 0.569 111.9 36.2 -71.4 -8.6 -16.8 -36.2 15.8 213 215 A 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