==== 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 4G45 . 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) . 17182.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 268 68.0 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 . 54 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 147 37.3 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 2 1 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 0 158 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.0 13.1 -10.0 13.7 2 4 A T - 0 0 138 1,-0.0 2,-0.2 3,-0.0 3,-0.0 -0.613 360.0-114.9-113.2 163.6 11.4 -6.6 14.1 3 5 A V - 0 0 108 -2,-0.2 2,-0.1 1,-0.1 3,-0.1 -0.634 41.6 -82.8 -97.8 165.1 9.0 -4.9 11.6 4 6 A L - 0 0 38 -2,-0.2 29,-0.2 1,-0.1 28,-0.1 -0.455 66.0 -85.0 -63.7 136.7 9.6 -1.7 9.7 5 7 A L - 0 0 62 26,-0.3 28,-2.6 -2,-0.1 2,-0.3 -0.199 51.4-140.8 -47.8 127.1 8.7 1.3 12.0 6 8 A E B -a 33 0A 127 26,-0.2 28,-0.2 -3,-0.1 -1,-0.1 -0.641 16.5-110.3 -98.5 144.6 5.0 2.0 11.8 7 9 A V S S+ 0 0 17 26,-2.3 28,-0.1 -2,-0.3 2,-0.1 -0.952 85.9 44.2-117.3 153.1 3.2 5.4 11.8 8 10 A P - 0 0 68 0, 0.0 3,-0.1 0, 0.0 272,-0.1 0.517 66.0-158.8 -76.9 164.5 1.5 7.1 13.5 9 11 A F - 0 0 56 1,-0.3 2,-0.3 -2,-0.1 -3,-0.1 0.885 69.1 -9.7 -78.3 -38.9 3.5 6.6 16.7 10 12 A S - 0 0 40 269,-0.2 -1,-0.3 2,-0.1 370,-0.0 -0.973 45.3-143.5-159.9 142.4 0.7 7.6 19.2 11 13 A A + 0 0 28 -2,-0.3 2,-0.2 -3,-0.1 375,-0.2 0.516 68.0 116.3 -85.3 0.0 -2.8 9.0 19.1 12 14 A R - 0 0 67 1,-0.1 3,-0.3 366,-0.1 -2,-0.1 -0.460 45.1-170.4 -73.1 131.0 -2.2 10.9 22.3 13 15 A G S S+ 0 0 7 -2,-0.2 263,-0.4 1,-0.2 -1,-0.1 0.273 74.2 69.4 -99.0 7.6 -2.3 14.7 21.9 14 16 A D S S+ 0 0 39 1,-0.2 2,-0.3 261,-0.1 -1,-0.2 0.312 103.6 28.7-105.5 -3.2 -1.0 15.6 25.4 15 17 A R S S- 0 0 86 -3,-0.3 -1,-0.2 261,-0.1 -3,-0.0 -0.966 70.7-127.9-156.4 141.6 2.6 14.4 25.0 16 18 A I - 0 0 46 -2,-0.3 5,-0.1 -3,-0.1 -3,-0.1 -0.812 38.2-111.6 -87.4 133.0 5.2 14.0 22.3 17 19 A P > - 0 0 35 0, 0.0 3,-2.0 0, 0.0 4,-0.5 -0.401 16.8-126.9 -64.0 138.0 6.8 10.5 22.2 18 20 A D T >> S+ 0 0 146 1,-0.3 4,-1.5 2,-0.2 3,-0.7 0.797 104.7 74.2 -55.3 -25.7 10.4 10.5 23.2 19 21 A A H 3> S+ 0 0 52 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.754 83.4 64.9 -55.7 -29.3 11.0 8.6 19.8 20 22 A V H <> S+ 0 0 1 -3,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.939 102.6 45.5 -65.2 -45.9 10.5 11.7 17.8 21 23 A A H <> S+ 0 0 48 -3,-0.7 4,-2.0 -4,-0.5 -2,-0.2 0.858 112.8 51.6 -64.8 -32.8 13.6 13.4 19.2 22 24 A E H X S+ 0 0 82 -4,-1.5 4,-2.6 1,-0.2 5,-0.3 0.938 112.1 45.6 -67.9 -40.8 15.7 10.3 18.8 23 25 A L H X S+ 0 0 21 -4,-2.4 4,-3.1 1,-0.2 -1,-0.2 0.916 111.1 52.9 -63.3 -47.9 14.6 10.0 15.1 24 26 A R H < S+ 0 0 20 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.906 114.9 40.9 -56.9 -42.3 15.2 13.7 14.4 25 27 A T H < S+ 0 0 127 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.926 128.1 29.5 -71.4 -43.8 18.8 13.5 15.8 26 28 A R H < S+ 0 0 82 -4,-2.6 -3,-0.2 1,-0.2 -2,-0.2 0.755 138.8 4.5 -89.3 -38.3 19.7 10.1 14.3 27 29 A E < + 0 0 87 -4,-3.1 -1,-0.2 -5,-0.3 -2,-0.2 -0.460 57.8 178.1-156.6 74.6 17.7 9.8 11.1 28 30 A P S S+ 0 0 37 0, 0.0 16,-2.7 0, 0.0 17,-0.6 0.548 83.8 35.3 -71.6 -10.2 15.6 12.9 10.2 29 31 A I E S+ B 0 43A 9 14,-0.2 2,-0.3 -6,-0.1 14,-0.2 -0.926 82.3 142.2-135.5 129.7 14.4 11.2 7.0 30 32 A R E - B 0 42A 53 12,-1.7 12,-3.1 -2,-0.3 2,-0.2 -0.982 50.2 -86.9-159.6 163.2 13.8 7.5 7.2 31 33 A K E + B 0 41A 31 -2,-0.3 2,-0.3 10,-0.2 -26,-0.3 -0.467 44.0 169.8 -81.5 143.7 11.4 4.8 5.9 32 34 A V E - B 0 40A 0 8,-2.4 8,-2.1 -2,-0.2 2,-0.5 -0.916 31.4-118.6-139.8 167.1 8.2 3.9 7.8 33 35 A R E -aB 6 39A 88 -28,-2.6 -26,-2.3 -2,-0.3 6,-0.2 -0.954 26.1-147.6-110.5 131.0 5.1 1.8 7.1 34 36 A T > - 0 0 6 4,-2.8 3,-2.0 -2,-0.5 38,-0.1 -0.323 36.2 -92.4 -88.4 176.8 1.6 3.5 7.0 35 37 A I T 3 S+ 0 0 59 36,-0.6 135,-0.1 1,-0.3 37,-0.1 0.692 125.0 58.2 -65.5 -17.6 -1.6 1.9 8.0 36 38 A T T 3 S- 0 0 52 34,-0.5 -1,-0.3 35,-0.4 3,-0.1 0.570 119.4-107.2 -81.9 -12.4 -2.3 0.8 4.4 37 39 A G S < S+ 0 0 39 -3,-2.0 -2,-0.1 1,-0.4 34,-0.1 0.283 77.7 135.0 97.1 -8.1 1.0 -1.2 4.3 38 40 A A - 0 0 17 32,-0.5 -4,-2.8 -5,-0.1 -1,-0.4 -0.372 54.6-123.8 -67.7 152.0 2.7 1.4 2.0 39 41 A E E +B 33 0A 103 -6,-0.2 263,-0.5 -3,-0.1 2,-0.3 -0.718 34.5 174.2 -88.8 152.3 6.2 2.6 2.7 40 42 A A E -B 32 0A 2 -8,-2.1 -8,-2.4 -2,-0.3 2,-0.6 -0.975 35.9-111.2-148.5 162.9 6.9 6.3 3.1 41 43 A W E -Bc 31 303A 42 261,-2.7 263,-3.2 -2,-0.3 2,-0.6 -0.884 29.6-151.4 -95.8 116.4 9.7 8.6 4.0 42 44 A L E -Bc 30 304A 2 -12,-3.1 -12,-1.7 -2,-0.6 2,-0.5 -0.834 8.9-160.4 -89.9 122.9 9.0 10.2 7.4 43 45 A V E +Bc 29 305A 0 261,-3.0 263,-2.6 -2,-0.6 -14,-0.2 -0.897 19.5 165.1-110.1 123.5 10.7 13.7 7.6 44 46 A S + 0 0 0 -16,-2.7 2,-0.3 -2,-0.5 -20,-0.1 0.407 40.8 85.9-128.4 3.0 11.2 15.0 11.2 45 47 A S S > S- 0 0 13 -17,-0.6 4,-2.9 1,-0.1 265,-0.3 -0.785 74.3-124.5-104.7 156.1 13.6 18.0 11.3 46 48 A Y H > S+ 0 0 24 263,-0.4 4,-2.5 -2,-0.3 5,-0.2 0.929 110.2 51.9 -58.5 -46.2 12.7 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 0.909 115.6 39.4 -56.5 -44.7 15.3 22.0 7.9 48 50 A L H > S+ 0 0 19 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.870 113.4 54.2 -80.1 -33.9 14.1 19.0 6.0 49 51 A C H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.912 110.5 46.6 -60.2 -45.5 10.4 19.6 6.6 50 52 A T H X S+ 0 0 14 -4,-2.5 4,-1.9 -5,-0.3 -2,-0.2 0.915 109.6 56.0 -64.0 -38.2 10.7 23.1 5.3 51 53 A Q H < S+ 0 0 63 -4,-1.9 4,-0.5 -5,-0.2 -2,-0.2 0.932 110.5 43.5 -57.6 -44.7 12.6 21.8 2.3 52 54 A V H >< S+ 0 0 0 -4,-2.5 3,-1.1 1,-0.2 6,-0.3 0.926 114.3 48.1 -69.8 -43.1 9.9 19.4 1.3 53 55 A L H 3< S+ 0 0 7 -4,-2.3 287,-0.5 1,-0.2 288,-0.3 0.750 112.4 50.7 -68.5 -21.1 7.0 21.8 1.8 54 56 A E T 3< S+ 0 0 108 -4,-1.9 2,-0.6 285,-0.2 -1,-0.2 0.390 96.3 77.2 -93.4 2.2 8.8 24.6 -0.2 55 57 A D X - 0 0 31 -3,-1.1 3,-2.3 -4,-0.5 -1,-0.1 -0.929 64.2-161.5-114.7 107.1 9.5 22.3 -3.2 56 58 A R T 3 S+ 0 0 165 -2,-0.6 -1,-0.1 1,-0.3 4,-0.1 0.600 84.0 80.7 -67.9 -8.8 6.4 21.8 -5.4 57 59 A R T 3 S+ 0 0 118 1,-0.1 230,-2.4 2,-0.1 2,-0.9 0.728 81.6 71.2 -69.6 -14.4 8.0 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 -0.862 93.7-156.1 -91.5 104.3 6.8 17.1 -3.7 59 61 A S E -D 285 0A 23 226,-2.9 226,-2.4 -2,-0.9 4,-0.3 -0.674 34.1-167.2-100.4 136.4 3.1 17.3 -4.9 60 62 A M S > S+ 0 0 49 -2,-0.4 3,-1.7 224,-0.2 4,-0.4 0.927 94.2 51.8 -72.3 -54.6 -0.1 17.4 -2.8 61 63 A K G > S+ 0 0 132 1,-0.3 3,-2.0 2,-0.2 21,-0.1 0.896 102.4 58.8 -56.1 -36.5 -2.3 16.7 -5.8 62 64 A E G > S+ 0 0 34 1,-0.3 3,-1.8 223,-0.2 -1,-0.3 0.630 84.6 79.2 -72.7 -15.4 -0.4 13.6 -7.0 63 65 A T G < S+ 0 0 14 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.768 90.9 57.2 -59.2 -23.4 -1.0 11.9 -3.6 64 66 A A G < S+ 0 0 15 -3,-2.0 -1,-0.3 -4,-0.4 -2,-0.2 0.432 79.9 123.3 -85.3 -0.2 -4.5 11.1 -5.1 65 67 A A S X S- 0 0 44 -3,-1.8 3,-1.9 1,-0.1 -3,-0.0 -0.322 72.6-103.9 -67.1 141.6 -3.2 9.3 -8.2 66 68 A A T 3 S+ 0 0 108 1,-0.2 -1,-0.1 -2,-0.0 -2,-0.0 -0.323 105.4 20.0 -58.7 137.9 -4.4 5.7 -8.7 67 69 A G T 3 S+ 0 0 89 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.467 90.0 133.2 88.4 -12.5 -1.7 3.3 -7.8 68 70 A A < - 0 0 18 -3,-1.9 -1,-0.3 -5,-0.1 2,-0.2 -0.489 69.6 -96.6 -72.6 153.8 0.4 5.5 -5.6 69 71 A P - 0 0 41 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.558 52.6-146.0 -61.4 133.9 1.6 4.4 -2.1 70 72 A R - 0 0 59 -2,-0.2 -34,-0.5 1,-0.1 -32,-0.5 -0.870 30.7-157.6-115.3 141.1 -1.0 5.9 0.3 71 73 A L S S- 0 0 14 -2,-0.4 -36,-0.6 1,-0.3 -35,-0.4 0.899 87.2 -27.1 -66.9 -46.6 -1.0 7.3 3.9 72 74 A N S S- 0 0 20 -37,-0.1 -1,-0.3 -38,-0.1 98,-0.2 -0.924 84.0 -70.5-159.3 172.6 -4.7 6.4 4.1 73 75 A A - 0 0 10 96,-3.1 96,-0.3 -2,-0.3 2,-0.1 -0.481 53.1-101.2 -78.3 148.3 -7.7 6.0 1.9 74 76 A L - 0 0 52 -2,-0.2 99,-0.4 1,-0.1 -1,-0.1 -0.464 28.8-174.2 -63.0 139.7 -9.4 9.0 0.2 75 77 A T S S+ 0 0 24 -2,-0.1 -1,-0.1 97,-0.1 105,-0.1 0.375 72.7 43.6-112.5 7.1 -12.5 10.2 1.9 76 78 A V S S- 0 0 41 1,-0.0 5,-0.1 104,-0.0 101,-0.1 -0.877 106.6 -72.7-137.3 163.5 -13.3 12.7 -0.8 77 79 A P > - 0 0 35 0, 0.0 3,-1.1 0, 0.0 4,-0.5 -0.347 47.4-118.0 -58.4 144.6 -13.3 12.5 -4.6 78 80 A P G >> S+ 0 0 66 0, 0.0 3,-1.5 0, 0.0 4,-0.6 0.883 114.6 57.3 -60.0 -35.8 -9.6 12.5 -6.0 79 81 A E G >4 S+ 0 0 109 1,-0.2 3,-0.7 2,-0.2 7,-0.2 0.818 98.5 65.4 -61.7 -24.5 -10.0 15.8 -7.9 80 82 A V G X4 S+ 0 0 14 -3,-1.1 3,-1.6 1,-0.2 -1,-0.2 0.653 82.9 70.3 -70.3 -21.3 -11.0 17.3 -4.5 81 83 A V G <4 S+ 0 0 35 -3,-1.5 3,-0.4 -4,-0.5 -1,-0.2 0.947 100.5 51.8 -59.7 -37.5 -7.5 16.8 -2.9 82 84 A N G S+ 0 0 7 -3,-1.6 4,-2.5 1,-0.2 -1,-0.2 0.898 71.1 47.0 -59.7 -46.2 -9.4 21.9 -4.2 84 86 A M H > S+ 0 0 48 -3,-0.4 4,-2.8 2,-0.2 -1,-0.2 0.926 111.4 52.3 -64.0 -39.5 -7.3 25.0 -3.6 85 87 A G H > S+ 0 0 19 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.911 110.9 47.8 -51.1 -47.1 -5.6 24.5 -7.0 86 88 A N H X S+ 0 0 48 -4,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.879 109.1 52.8 -67.1 -41.8 -9.0 24.3 -8.6 87 89 A I H <>S+ 0 0 0 -4,-2.5 5,-2.5 -5,-0.2 6,-0.5 0.950 112.0 46.9 -53.8 -47.9 -10.2 27.4 -6.7 88 90 A A H ><5S+ 0 0 45 -4,-2.8 3,-2.0 1,-0.2 -2,-0.2 0.945 109.9 51.8 -63.4 -43.5 -7.2 29.3 -8.1 89 91 A D H 3<5S+ 0 0 135 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.783 106.7 54.5 -64.3 -27.2 -7.7 28.0 -11.6 90 92 A A T 3<5S- 0 0 21 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.398 117.1-114.2 -85.0 -0.3 -11.3 29.2 -11.5 91 93 A G T < 5S+ 0 0 48 -3,-2.0 4,-0.2 -4,-0.2 -3,-0.2 0.673 87.0 115.1 75.6 20.7 -10.1 32.8 -10.6 92 94 A L >< + 0 0 0 -5,-2.5 4,-2.6 -6,-0.2 5,-0.3 0.445 36.8 97.8-104.9 4.4 -11.8 32.5 -7.1 93 95 A R H > S+ 0 0 138 -6,-0.5 4,-2.9 1,-0.2 5,-0.2 0.942 85.3 46.3 -63.2 -45.9 -8.7 32.5 -4.8 94 96 A K H > S+ 0 0 135 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.916 114.8 47.3 -64.8 -40.2 -8.9 36.3 -3.8 95 97 A A H > S+ 0 0 24 -4,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.904 112.9 47.6 -68.7 -36.7 -12.6 36.2 -3.2 96 98 A V H X S+ 0 0 2 -4,-2.6 4,-1.2 1,-0.2 -2,-0.2 0.952 112.4 50.4 -68.9 -42.9 -12.4 33.0 -1.1 97 99 A M H >< S+ 0 0 68 -4,-2.9 3,-0.7 -5,-0.3 4,-0.2 0.923 109.4 50.9 -61.4 -41.0 -9.6 34.4 0.9 98 100 A K H >< S+ 0 0 144 -4,-2.3 3,-0.9 1,-0.2 -1,-0.2 0.872 108.0 53.1 -62.7 -34.5 -11.4 37.7 1.6 99 101 A A H 3< S+ 0 0 24 -4,-1.8 -1,-0.2 1,-0.2 101,-0.2 0.747 108.1 49.0 -76.4 -21.0 -14.5 35.9 2.8 100 102 A I T << S+ 0 0 10 -4,-1.2 248,-0.3 -3,-0.7 -1,-0.2 0.238 81.9 111.5-107.6 11.9 -12.6 33.8 5.4 101 103 A T S X S- 0 0 55 -3,-0.9 3,-0.9 -4,-0.2 244,-0.0 -0.517 73.6-127.3 -75.3 151.2 -10.6 36.6 7.1 102 104 A P T 3 S+ 0 0 19 0, 0.0 6,-0.3 0, 0.0 -1,-0.1 0.469 93.2 90.1 -81.5 12.6 -11.6 37.4 10.7 103 105 A K T 3 + 0 0 80 -5,-0.1 3,-0.1 4,-0.1 -4,-0.1 0.492 49.8 121.2 -83.6 -16.0 -11.9 41.0 9.6 104 106 A A S X> S- 0 0 53 -3,-0.9 3,-2.1 1,-0.1 4,-0.5 -0.260 80.0 -89.7 -50.5 134.5 -15.5 41.1 8.5 105 107 A P T 34 S+ 0 0 138 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.255 109.8 4.7 -45.0 126.7 -17.6 43.8 10.5 106 108 A G T 3> S+ 0 0 55 -3,-0.1 4,-2.1 1,-0.1 5,-0.1 0.333 96.0 113.5 78.3 -7.1 -19.1 42.2 13.7 107 109 A L H <> S+ 0 0 9 -3,-2.1 4,-2.4 2,-0.2 5,-0.2 0.938 78.5 45.4 -65.9 -48.0 -17.4 38.8 13.2 108 110 A E H X S+ 0 0 70 -4,-0.5 4,-2.7 -6,-0.3 -1,-0.2 0.915 113.5 50.8 -59.5 -41.6 -15.1 39.1 16.3 109 111 A Q H > S+ 0 0 100 1,-0.2 4,-2.9 2,-0.2 -2,-0.2 0.899 108.9 52.1 -61.9 -35.7 -18.1 40.3 18.4 110 112 A F H X S+ 0 0 48 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.915 109.6 49.1 -65.8 -42.4 -20.1 37.4 17.2 111 113 A L H X S+ 0 0 1 -4,-2.4 4,-2.9 1,-0.2 5,-0.2 0.937 114.1 46.1 -65.3 -41.3 -17.2 35.0 18.3 112 114 A R H X S+ 0 0 76 -4,-2.7 4,-2.9 2,-0.2 -1,-0.2 0.931 113.2 47.7 -65.4 -47.8 -17.1 36.7 21.7 113 115 A D H X S+ 0 0 80 -4,-2.9 4,-2.2 -5,-0.2 -1,-0.2 0.922 114.1 48.2 -60.3 -38.6 -20.8 36.7 22.2 114 116 A T H X S+ 0 0 26 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.917 111.9 48.3 -71.3 -45.9 -21.0 33.0 21.2 115 117 A A H X S+ 0 0 0 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.921 113.8 48.0 -58.2 -42.1 -18.1 31.9 23.4 116 118 A N H X S+ 0 0 49 -4,-2.9 4,-2.8 -5,-0.2 -2,-0.2 0.878 110.8 49.3 -68.4 -37.2 -19.6 33.8 26.4 117 119 A S H X S+ 0 0 65 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.923 112.4 48.7 -67.0 -44.1 -23.1 32.3 25.9 118 120 A L H X S+ 0 0 34 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.935 114.2 46.8 -60.2 -41.8 -21.7 28.7 25.6 119 121 A L H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.905 110.0 52.0 -70.2 -37.0 -19.6 29.4 28.9 120 122 A D H X S+ 0 0 66 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.903 108.2 52.5 -65.9 -36.6 -22.6 30.9 30.7 121 123 A N H X S+ 0 0 107 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.903 110.6 47.5 -66.2 -37.3 -24.7 27.8 29.8 122 124 A L H X S+ 0 0 17 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.901 111.1 50.3 -70.9 -38.1 -22.0 25.5 31.2 123 125 A I H < S+ 0 0 64 -4,-2.3 -2,-0.2 2,-0.2 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1,-0.2 -2,-0.2 4,-0.1 256,-0.0 0.785 132.7 33.3 -66.7 -29.5 -18.4 18.9 22.9 134 136 A D T 3<5S+ 0 0 86 -4,-2.2 -1,-0.2 3,-0.1 -3,-0.2 0.226 133.7 14.5-115.8 11.6 -20.0 21.9 24.7 135 137 A F T <>5S+ 0 0 0 -3,-0.6 4,-2.5 -5,-0.2 5,-0.2 0.367 121.2 36.1-141.9 -73.5 -17.5 24.6 24.1 136 138 A A H > S+ 0 0 41 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.869 112.8 52.2 -62.7 -31.1 -19.9 24.4 19.0 139 141 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.915 112.0 45.7 -69.1 -44.3 -17.8 27.6 18.9 140 142 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.914 114.5 48.3 -58.9 -41.4 -16.0 26.3 15.7 141 143 A T H X S+ 0 0 14 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.922 112.7 46.7 -68.7 -44.5 -19.3 25.3 14.2 142 144 A A H X S+ 0 0 8 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.898 111.4 52.8 -66.3 -39.1 -21.1 28.6 14.9 143 145 A L H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.926 110.8 46.9 -60.2 -43.9 -18.0 30.6 13.6 144 146 A H H X S+ 0 0 9 -4,-2.2 4,-2.5 1,-0.2 6,-0.2 0.852 108.4 53.3 -74.8 -27.9 -18.1 28.6 10.3 145 147 A C H X>S+ 0 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0 0 27 -4,-2.6 -3,-0.2 1,-0.3 -2,-0.2 0.810 110.0 44.1 -64.5 -30.7 -15.1 12.5 7.0 166 168 A F T 3< S+ 0 0 32 -4,-2.0 217,-3.0 -5,-0.2 -1,-0.3 0.185 83.9 131.9-105.5 25.3 -11.8 13.1 8.7 167 169 A M B < -H 382 0C 64 -3,-1.8 2,-0.6 215,-0.2 215,-0.3 -0.315 52.6-142.6 -64.9 150.0 -11.0 9.5 9.5 168 170 A S + 0 0 5 213,-2.4 2,-0.3 212,-0.1 -94,-0.1 -0.899 39.9 168.8-115.5 89.4 -7.5 8.2 8.6 169 171 A S - 0 0 28 -2,-0.6 -96,-3.1 -96,-0.3 -133,-0.1 -0.750 47.1-137.1-112.3 149.3 -8.4 4.7 7.4 170 172 A A S S+ 0 0 34 -2,-0.3 -1,-0.1 -98,-0.2 -100,-0.1 0.742 93.1 35.8 -71.9 -21.4 -6.6 2.0 5.6 171 173 A D S S- 0 0 108 -98,-0.1 -98,-0.2 1,-0.1 -2,-0.1 -0.892 99.7 -79.5-131.6 159.0 -9.6 1.4 3.4 172 174 A P - 0 0 104 0, 0.0 -97,-0.1 0, 0.0 -1,-0.1 -0.196 42.3-134.6 -54.7 148.6 -12.5 3.4 1.8 173 175 A I >> - 0 0 27 -99,-0.4 3,-1.1 1,-0.2 4,-1.1 -0.913 9.0-159.1-115.6 107.4 -15.3 4.4 4.1 174 176 A P H >> S+ 0 0 107 0, 0.0 4,-1.7 0, 0.0 3,-0.6 0.931 92.9 55.4 -60.5 -35.5 -18.9 3.8 2.7 175 177 A A H 3> S+ 0 0 33 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.798 98.5 63.1 -63.3 -29.6 -20.4 6.4 5.2 176 178 A A H <> S+ 0 0 6 -3,-1.1 4,-2.5 1,-0.2 -1,-0.2 0.912 104.4 46.3 -65.2 -35.7 -18.0 9.1 4.0 177 179 A K H < S+ 0 0 39 -4,-2.3 3,-0.6 1,-0.2 4,-0.5 0.866 106.1 56.2 -64.3 -38.4 -29.2 24.2 -2.4 190 192 A I H >< S+ 0 0 5 -4,-2.1 3,-1.2 1,-0.2 6,-0.3 0.895 102.1 55.4 -62.5 -38.3 -27.6 27.0 -0.6 191 193 A L H 3< S+ 0 0 6 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.777 112.6 43.6 -66.4 -24.0 -26.3 28.5 -3.9 192 194 A E T << S+ 0 0 89 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.397 91.3 103.2 -93.3 -6.5 -29.9 28.5 -5.2 193 195 A N X - 0 0 51 -3,-1.2 3,-2.1 -4,-0.5 12,-0.1 -0.727 60.0-155.5 -87.8 112.8 -31.4 29.9 -1.9 194 196 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.693 89.0 66.7 -62.3 -15.8 -32.2 33.6 -2.2 195 197 A N T 3 S+ 0 0 133 1,-0.1 2,-1.1 2,-0.0 3,-0.2 0.643 81.6 86.9 -75.0 -12.6 -31.9 34.2 1.6 196 198 A I < + 0 0 12 -3,-2.1 -1,-0.1 -6,-0.3 -46,-0.1 -0.736 43.9 133.4 -99.9 100.6 -28.1 33.4 1.4 197 199 A T + 0 0 82 -2,-1.1 2,-0.2 -48,-0.2 -1,-0.2 0.379 52.1 62.0-123.7 0.2 -26.5 36.7 0.7 198 200 A T S > S+ 0 0 89 -49,-0.3 4,-2.0 -3,-0.2 3,-0.2 -0.718 82.1 21.6-125.5 172.6 -23.6 37.1 3.1 199 201 A G H > S- 0 0 30 -2,-0.2 4,-2.1 2,-0.2 -51,-0.3 -0.015 110.4 -40.6 68.5-167.9 -20.3 35.2 3.9 200 202 A L H > S+ 0 0 0 -53,-2.7 4,-2.9 -101,-0.2 5,-0.2 0.915 140.1 48.0 -65.2 -40.8 -18.5 32.9 1.6 201 203 A M H > S+ 0 0 0 -53,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.857 110.2 52.5 -71.1 -33.5 -21.7 31.2 0.2 202 204 A G H X S+ 0 0 1 -4,-2.0 4,-1.8 -54,-0.5 -1,-0.2 0.912 113.3 45.2 -66.3 -37.7 -23.4 34.6 -0.4 203 205 A E H X S+ 0 0 57 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.953 113.9 47.3 -69.2 -44.5 -20.2 35.7 -2.4 204 206 A L H X S+ 0 0 1 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.892 108.8 56.5 -65.9 -32.2 -19.9 32.4 -4.3 205 207 A S H X S+ 0 0 24 -4,-2.3 4,-0.6 1,-0.2 -1,-0.2 0.900 111.2 43.5 -67.6 -37.7 -23.7 32.6 -5.1 206 208 A R H >< S+ 0 0 122 -4,-1.8 3,-1.2 2,-0.2 4,-0.3 0.922 112.8 50.0 -68.3 -50.6 -23.2 36.1 -6.7 207 209 A L H >< S+ 0 0 20 -4,-2.9 3,-2.0 1,-0.3 6,-0.3 0.902 102.2 64.8 -61.3 -33.0 -20.0 35.1 -8.6 208 210 A R H 3< S+ 0 0 40 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.793 106.7 41.5 -53.1 -32.3 -21.9 32.1 -10.0 209 211 A K T << S+ 0 0 151 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.347 93.2 102.7-102.3 7.5 -24.3 34.3 -11.8 210 212 A D S X S- 0 0 71 -3,-2.0 3,-2.4 -4,-0.3 4,-0.2 -0.699 76.7-129.3 -88.0 136.9 -21.6 36.8 -13.0 211 213 A P G > S+ 0 0 107 0, 0.0 3,-1.3 0, 0.0 4,-0.2 0.805 105.1 67.2 -60.5 -26.3 -20.5 36.4 -16.7 212 214 A A G 3 S+ 0 0 74 1,-0.2 3,-0.1 2,-0.1 -4,-0.1 0.640 112.7 33.5 -67.0 -11.6 -16.8 36.3 -15.7 213 215 A Y G X S+ 0 0 52 -3,-2.4 3,-1.9 -6,-0.3 -1,-0.2 0.107 78.5 119.6-129.0 20.9 -17.5 32.8 -13.9 214 216 A S T < S+ 0 0 87 -3,-1.3 -2,-0.1 1,-0.3 -1,-0.1 0.779 79.4 47.6 -65.3 -20.0 -20.3 31.3 -16.2 215 217 A H T 3 S+ 0 0 181 -4,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.340 82.2 108.5-104.0 12.9 -18.1 28.3 -17.0 216 218 A V S < S- 0 0 21 -3,-1.9 2,-0.1 -8,-0.1 -3,-0.1 -0.677 78.9-111.1 -81.0 137.3 -17.0 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