==== 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 4G46 . 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) . 17086.0 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 . 53 13.5 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 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 0 155 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 151.5 13.3 -9.8 13.6 2 4 A T - 0 0 142 3,-0.0 2,-0.1 0, 0.0 3,-0.1 -0.900 360.0-108.3-130.8 156.9 10.9 -6.9 13.7 3 5 A V - 0 0 112 -2,-0.3 3,-0.1 1,-0.1 30,-0.1 -0.443 52.0 -79.1 -74.7 160.3 8.6 -5.2 11.1 4 6 A L - 0 0 41 -2,-0.1 29,-0.1 1,-0.1 -1,-0.1 -0.296 65.1 -82.7 -58.5 141.8 9.4 -1.8 9.6 5 7 A L - 0 0 57 26,-0.3 28,-2.4 27,-0.1 2,-0.3 -0.213 51.5-141.2 -49.6 128.9 8.5 1.1 12.0 6 8 A E B -a 33 0A 121 26,-0.2 28,-0.2 -3,-0.1 -1,-0.1 -0.662 16.8-106.6 -98.7 144.6 4.8 2.0 11.7 7 9 A V S S+ 0 0 15 26,-2.4 28,-0.2 -2,-0.3 2,-0.1 -0.930 86.3 43.8-115.0 154.1 3.1 5.4 11.7 8 10 A P - 0 0 66 0, 0.0 3,-0.1 0, 0.0 272,-0.1 0.534 64.5-160.5 -77.4 163.4 1.4 7.1 13.4 9 11 A F - 0 0 53 1,-0.3 2,-0.3 -2,-0.1 -2,-0.1 0.867 68.9 -5.3 -80.8 -37.6 3.3 6.5 16.6 10 12 A S - 0 0 32 269,-0.2 -1,-0.3 2,-0.1 370,-0.0 -0.961 44.3-146.8-158.4 138.1 0.5 7.6 19.1 11 13 A A + 0 0 29 -2,-0.3 2,-0.2 -3,-0.1 375,-0.1 0.514 67.0 115.9 -82.6 1.0 -3.0 9.1 19.0 12 14 A R - 0 0 66 1,-0.1 3,-0.2 366,-0.1 -2,-0.1 -0.439 45.9-169.0 -73.9 133.4 -2.3 11.0 22.3 13 15 A G S S+ 0 0 8 -2,-0.2 263,-0.4 1,-0.2 -1,-0.1 0.275 76.4 67.6 -99.6 5.9 -2.4 14.8 21.8 14 16 A D S S+ 0 0 42 1,-0.2 2,-0.3 261,-0.1 -1,-0.2 0.368 103.8 30.1-106.9 0.4 -1.0 15.6 25.3 15 17 A R S S- 0 0 84 -3,-0.2 -1,-0.2 261,-0.1 -3,-0.0 -0.981 70.3-129.0-157.0 144.5 2.5 14.3 25.0 16 18 A I - 0 0 51 -2,-0.3 5,-0.1 -3,-0.1 -3,-0.1 -0.832 35.7-116.3 -91.9 131.7 5.0 13.8 22.3 17 19 A P >> - 0 0 34 0, 0.0 3,-1.9 0, 0.0 4,-0.5 -0.353 16.9-123.6 -66.6 142.6 6.5 10.3 22.1 18 20 A D H 3> S+ 0 0 143 1,-0.3 4,-2.0 2,-0.2 3,-0.5 0.805 105.1 74.4 -54.2 -26.4 10.3 10.0 22.7 19 21 A A H 3> S+ 0 0 37 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.735 86.3 62.9 -55.5 -33.3 10.7 8.3 19.3 20 22 A V H <> S+ 0 0 1 -3,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.953 106.0 41.2 -63.6 -47.7 10.2 11.7 17.6 21 23 A A H X S+ 0 0 49 -4,-0.5 4,-2.2 -3,-0.5 -2,-0.2 0.843 115.1 54.4 -68.0 -32.1 13.4 13.3 19.1 22 24 A E H X S+ 0 0 76 -4,-2.0 4,-2.8 1,-0.2 5,-0.4 0.946 111.5 42.4 -64.7 -44.8 15.2 10.0 18.5 23 25 A L H X S+ 0 0 18 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.891 112.2 54.8 -63.3 -44.6 14.4 9.9 14.9 24 26 A R H < S+ 0 0 23 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.931 114.3 39.6 -59.4 -40.5 15.1 13.5 14.5 25 27 A T H < S+ 0 0 126 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.913 130.4 26.3 -71.8 -44.3 18.6 13.2 15.9 26 28 A R H < S+ 0 0 81 -4,-2.8 -3,-0.2 1,-0.2 -2,-0.2 0.758 138.8 8.2 -94.1 -33.7 19.5 9.9 14.2 27 29 A E < + 0 0 89 -4,-2.6 -1,-0.2 -5,-0.4 -2,-0.2 -0.466 57.9 176.6-154.6 72.2 17.5 9.6 11.1 28 30 A P S S+ 0 0 39 0, 0.0 16,-2.7 0, 0.0 17,-0.6 0.603 84.5 35.7 -69.4 -11.8 15.6 12.8 10.3 29 31 A I E S+ B 0 43A 7 14,-0.2 2,-0.3 15,-0.1 14,-0.2 -0.971 83.7 147.5-130.6 128.7 14.3 11.1 7.1 30 32 A R E - B 0 42A 51 12,-1.7 12,-3.3 -2,-0.4 2,-0.2 -0.996 47.2 -92.1-159.3 159.2 13.6 7.5 7.3 31 33 A K E + B 0 41A 32 -2,-0.3 -26,-0.3 10,-0.2 2,-0.3 -0.513 43.8 167.6 -82.5 141.1 11.4 4.8 5.9 32 34 A V E - B 0 40A 0 8,-2.7 8,-2.2 -2,-0.2 2,-0.4 -0.877 32.0-118.6-139.5 168.8 8.1 3.9 7.7 33 35 A R E -aB 6 39A 83 -28,-2.4 -26,-2.4 -2,-0.3 6,-0.2 -0.964 26.0-146.1-114.9 133.3 5.0 1.8 6.9 34 36 A T > - 0 0 5 4,-2.9 3,-2.1 -2,-0.4 38,-0.1 -0.332 35.5 -93.1 -89.7 175.4 1.5 3.5 6.9 35 37 A I T 3 S+ 0 0 60 36,-0.6 135,-0.1 1,-0.3 37,-0.1 0.680 124.4 58.5 -64.9 -17.9 -1.8 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 0.566 119.5-107.1 -83.0 -10.1 -2.4 0.9 4.3 37 39 A G S < S+ 0 0 37 -3,-2.1 -2,-0.1 1,-0.4 2,-0.1 0.268 77.7 133.3 99.7 -10.2 0.7 -1.2 4.2 38 40 A A - 0 0 17 32,-0.5 -4,-2.9 -5,-0.1 -1,-0.4 -0.419 55.2-123.1 -70.1 149.2 2.5 1.3 1.9 39 41 A E E +B 33 0A 96 -6,-0.2 263,-0.5 -3,-0.1 2,-0.3 -0.658 35.9 170.9 -86.6 153.7 6.1 2.5 2.6 40 42 A A E -B 32 0A 2 -8,-2.2 -8,-2.7 -2,-0.3 2,-0.6 -0.975 36.6-108.6-151.1 164.4 6.8 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 -0.895 28.6-151.9 -99.3 121.0 9.6 8.5 4.0 42 44 A L E -Bc 30 304A 2 -12,-3.3 -12,-1.7 -2,-0.6 2,-0.5 -0.855 8.2-160.4 -93.5 122.6 8.9 10.2 7.4 43 45 A V E +Bc 29 305A 0 261,-2.9 263,-2.4 -2,-0.6 -14,-0.2 -0.895 19.0 165.3-108.0 128.8 10.7 13.7 7.6 44 46 A S + 0 0 0 -16,-2.7 2,-0.3 -2,-0.5 -15,-0.1 0.404 41.2 85.9-131.0 0.2 11.1 14.9 11.2 45 47 A S S > S- 0 0 12 -17,-0.6 4,-2.8 1,-0.1 265,-0.3 -0.767 75.6-123.2-101.2 155.6 13.6 17.8 11.3 46 48 A Y H > S+ 0 0 24 263,-0.4 4,-2.6 -2,-0.3 5,-0.2 0.943 111.2 52.3 -57.9 -44.8 12.7 21.5 10.8 47 49 A A H > S+ 0 0 64 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.915 115.5 38.0 -57.8 -47.4 15.2 21.8 7.9 48 50 A L H > S+ 0 0 19 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.855 113.8 54.8 -80.3 -29.0 14.0 18.8 6.0 49 51 A C H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.943 112.3 44.7 -63.6 -44.3 10.3 19.4 6.7 50 52 A T H X S+ 0 0 14 -4,-2.6 4,-2.0 -5,-0.3 -2,-0.2 0.920 109.1 57.2 -65.4 -37.2 10.6 22.9 5.3 51 53 A Q H < S+ 0 0 60 -4,-2.0 4,-0.5 -5,-0.2 3,-0.2 0.932 111.3 42.6 -57.6 -45.9 12.7 21.6 2.3 52 54 A V H >< S+ 0 0 0 -4,-2.4 3,-1.2 1,-0.2 6,-0.3 0.926 114.7 48.1 -69.2 -43.5 9.8 19.3 1.3 53 55 A L H 3< S+ 0 0 7 -4,-2.3 287,-0.5 1,-0.2 288,-0.3 0.760 111.9 50.7 -69.6 -20.6 7.0 21.7 1.8 54 56 A E T 3< S+ 0 0 110 -4,-2.0 2,-0.6 -3,-0.2 -1,-0.2 0.418 97.2 76.0 -94.7 2.5 8.8 24.5 -0.1 55 57 A D X - 0 0 31 -3,-1.2 3,-2.4 -4,-0.5 -1,-0.1 -0.923 63.9-162.1-117.1 106.3 9.5 22.2 -3.2 56 58 A R T 3 S+ 0 0 163 -2,-0.6 -1,-0.1 1,-0.3 4,-0.1 0.600 82.9 81.8 -65.8 -11.8 6.4 21.7 -5.3 57 59 A R T 3 S+ 0 0 117 1,-0.1 230,-2.4 2,-0.1 2,-1.0 0.724 80.9 71.3 -66.4 -18.3 8.0 18.6 -7.0 58 60 A F E < S-D 286 0A 4 -3,-2.4 2,-0.4 -6,-0.3 228,-0.2 -0.852 94.6-155.8 -88.7 103.8 6.8 17.0 -3.7 59 61 A S E -D 285 0A 23 226,-2.8 226,-2.5 -2,-1.0 4,-0.4 -0.656 34.6-168.0 -97.8 131.9 3.2 17.2 -4.9 60 62 A M S > S+ 0 0 52 -2,-0.4 3,-1.8 224,-0.2 4,-0.4 0.938 94.5 52.2 -70.2 -54.7 -0.1 17.3 -2.9 61 63 A K G > S+ 0 0 134 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.881 102.3 58.2 -55.1 -36.6 -2.3 16.7 -6.0 62 64 A E G > S+ 0 0 35 1,-0.3 3,-1.8 223,-0.2 -1,-0.3 0.631 85.4 79.3 -75.0 -13.7 -0.3 13.6 -7.2 63 65 A T G < S+ 0 0 15 -3,-1.8 -1,-0.3 -4,-0.4 -2,-0.2 0.766 89.7 58.4 -60.9 -19.4 -1.1 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 0.458 78.7 121.6 -86.5 -3.1 -4.5 11.1 -5.3 65 67 A A S X S- 0 0 46 -3,-1.8 3,-1.9 1,-0.1 -3,-0.0 -0.327 73.4-104.2 -65.7 142.3 -3.2 9.2 -8.4 66 68 A A T 3 S+ 0 0 107 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.1 -0.311 106.2 21.6 -59.7 137.8 -4.4 5.7 -8.8 67 69 A G T 3 S+ 0 0 86 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.490 90.4 135.4 89.3 -12.0 -1.7 3.2 -7.8 68 70 A A < - 0 0 18 -3,-1.9 -1,-0.3 -5,-0.1 2,-0.3 -0.463 68.7 -97.6 -71.8 153.5 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 -0.567 52.0-144.8 -61.2 131.3 1.6 4.5 -2.2 70 72 A R - 0 0 56 -2,-0.3 -34,-0.5 1,-0.1 -32,-0.5 -0.856 30.4-160.5-112.3 137.1 -1.1 5.9 0.2 71 73 A L S S- 0 0 14 -2,-0.4 -36,-0.6 1,-0.3 -35,-0.4 0.898 86.4 -24.5 -64.4 -45.2 -1.0 7.3 3.7 72 74 A N S S- 0 0 18 -37,-0.1 -1,-0.3 -38,-0.1 98,-0.2 -0.926 84.5 -72.2-160.6 168.6 -4.8 6.6 4.1 73 75 A A - 0 0 9 96,-2.9 96,-0.4 -2,-0.3 2,-0.1 -0.497 53.2-101.9 -77.2 144.7 -7.8 6.1 1.9 74 76 A L - 0 0 51 -2,-0.2 99,-0.4 1,-0.1 -1,-0.1 -0.467 28.9-173.3 -59.4 142.0 -9.4 9.0 0.1 75 77 A T S S+ 0 0 26 -2,-0.1 -1,-0.1 97,-0.1 105,-0.1 0.343 73.3 45.5-115.4 8.3 -12.6 10.3 1.8 76 78 A V S S- 0 0 38 1,-0.0 5,-0.1 104,-0.0 101,-0.1 -0.905 106.8 -77.0-136.4 167.1 -13.4 12.8 -1.0 77 79 A P >> - 0 0 36 0, 0.0 3,-1.3 0, 0.0 4,-0.6 -0.272 49.8-111.6 -64.3 149.6 -13.4 12.3 -4.8 78 80 A P G >4 S+ 0 0 66 0, 0.0 3,-1.1 0, 0.0 4,-0.5 0.841 115.4 58.4 -57.6 -32.3 -9.8 12.3 -6.2 79 81 A E G >4 S+ 0 0 115 1,-0.2 3,-1.1 2,-0.2 7,-0.2 0.830 97.2 64.0 -68.1 -20.9 -10.2 15.6 -8.0 80 82 A V G X4 S+ 0 0 10 -3,-1.3 3,-1.8 1,-0.3 -1,-0.2 0.726 83.5 74.4 -74.7 -17.4 -11.1 17.3 -4.7 81 83 A V G << S+ 0 0 28 -3,-1.1 3,-0.3 -4,-0.6 -1,-0.3 0.919 96.6 50.6 -62.0 -31.6 -7.6 16.6 -3.3 82 84 A N G <> S+ 0 0 28 -3,-1.1 4,-2.3 -4,-0.5 -1,-0.3 -0.032 77.3 136.3 -90.3 37.0 -6.5 19.4 -5.6 83 85 A N H <> + 0 0 17 -3,-1.8 4,-2.7 1,-0.3 5,-0.2 0.887 68.8 44.8 -57.0 -50.6 -9.3 21.7 -4.2 84 86 A M H > S+ 0 0 48 -3,-0.3 4,-2.8 1,-0.2 -1,-0.3 0.912 112.7 51.9 -66.8 -35.8 -7.2 24.8 -3.8 85 87 A G H > S+ 0 0 17 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.900 110.1 49.3 -60.4 -38.5 -5.7 24.4 -7.2 86 88 A N H X S+ 0 0 48 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.893 110.4 50.4 -66.3 -44.2 -9.1 24.1 -8.6 87 89 A I H <>S+ 0 0 0 -4,-2.7 5,-2.5 -5,-0.2 6,-0.5 0.936 112.6 47.2 -58.4 -42.5 -10.3 27.2 -6.8 88 90 A A H ><5S+ 0 0 44 -4,-2.8 3,-2.0 1,-0.2 5,-0.2 0.950 109.9 52.4 -68.3 -40.9 -7.2 29.1 -8.1 89 91 A D H 3<5S+ 0 0 139 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.766 106.6 53.6 -62.8 -29.0 -7.8 27.9 -11.7 90 92 A A T 3<5S- 0 0 22 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.404 118.1-114.1 -84.3 -2.0 -11.4 29.1 -11.5 91 93 A G T < 5S+ 0 0 44 -3,-2.0 4,-0.2 -4,-0.2 -3,-0.2 0.702 86.3 115.1 73.8 30.4 -10.2 32.6 -10.5 92 94 A L >< + 0 0 0 -5,-2.5 4,-2.7 -6,-0.2 5,-0.3 0.438 36.2 98.1-111.2 0.5 -11.7 32.3 -7.1 93 95 A R H > S+ 0 0 130 -6,-0.5 4,-2.8 -5,-0.2 5,-0.2 0.944 86.8 44.2 -59.2 -45.4 -8.7 32.3 -4.7 94 96 A K H > S+ 0 0 134 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.921 114.4 50.2 -70.0 -37.4 -8.8 36.0 -3.8 95 97 A A H > S+ 0 0 23 -4,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.922 111.6 47.6 -63.1 -42.8 -12.6 36.0 -3.3 96 98 A V H X S+ 0 0 1 -4,-2.7 4,-1.1 1,-0.2 -2,-0.2 0.957 112.3 49.7 -65.0 -45.4 -12.5 32.9 -1.0 97 99 A M H >< S+ 0 0 72 -4,-2.8 3,-0.7 -5,-0.3 4,-0.3 0.931 109.8 51.1 -61.5 -36.0 -9.6 34.3 1.0 98 100 A K H >< S+ 0 0 144 -4,-2.4 3,-1.0 1,-0.3 -1,-0.2 0.909 108.0 52.7 -65.8 -35.7 -11.4 37.6 1.5 99 101 A A H 3< S+ 0 0 25 -4,-2.0 -1,-0.3 1,-0.2 101,-0.2 0.732 108.8 49.3 -74.5 -20.9 -14.6 35.9 2.7 100 102 A I T << S+ 0 0 9 -4,-1.1 248,-0.2 -3,-0.7 -1,-0.2 0.215 80.3 116.2-108.0 15.5 -12.8 33.8 5.4 101 103 A T X - 0 0 58 -3,-1.0 3,-1.0 -4,-0.3 244,-0.0 -0.520 68.2-131.8 -80.1 152.6 -10.8 36.6 7.1 102 104 A P T 3 S+ 0 0 17 0, 0.0 6,-0.3 0, 0.0 -1,-0.1 0.519 93.4 84.2 -82.3 4.8 -11.6 37.3 10.7 103 105 A K T 3 + 0 0 79 4,-0.1 3,-0.1 5,-0.1 4,-0.0 0.508 54.8 125.2 -86.1 -9.7 -11.8 41.0 9.9 104 106 A A S X> S- 0 0 50 -3,-1.0 3,-1.9 -6,-0.1 4,-0.5 -0.192 77.9 -89.4 -47.6 136.3 -15.4 41.1 8.6 105 107 A P T 34 S+ 0 0 138 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.282 109.2 3.3 -55.1 133.2 -17.5 43.8 10.6 106 108 A G T 3> S+ 0 0 55 -3,-0.1 4,-2.4 1,-0.1 5,-0.2 0.244 98.3 111.7 78.8 -13.7 -19.1 42.3 13.7 107 109 A L H <> S+ 0 0 10 -3,-1.9 4,-2.3 1,-0.2 5,-0.2 0.936 78.6 45.4 -61.6 -48.0 -17.5 38.8 13.2 108 110 A E H X S+ 0 0 68 -4,-0.5 4,-2.8 -6,-0.3 -1,-0.2 0.892 113.5 50.0 -60.1 -41.3 -15.2 39.1 16.3 109 111 A Q H > S+ 0 0 100 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.915 109.0 52.3 -67.0 -33.3 -18.0 40.4 18.4 110 112 A F H X S+ 0 0 53 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.913 110.4 48.6 -65.1 -41.3 -20.2 37.5 17.2 111 113 A L H X S+ 0 0 0 -4,-2.3 4,-3.1 1,-0.2 -2,-0.2 0.927 113.1 47.1 -67.1 -43.4 -17.4 35.0 18.2 112 114 A R H X S+ 0 0 71 -4,-2.8 4,-2.9 2,-0.2 -1,-0.2 0.924 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35 -3,-1.8 4,-1.8 1,-0.2 -1,-0.3 0.573 86.4 84.8 -92.6 -8.0 -27.9 23.8 9.9 155 157 A G H <> S+ 0 0 0 -3,-1.7 4,-2.8 -4,-0.5 5,-0.2 0.904 82.5 54.1 -59.9 -52.6 -24.4 23.7 11.7 156 158 A P H > S+ 0 0 86 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.914 109.0 47.3 -58.8 -39.8 -25.0 20.5 13.9 157 159 A K H > S+ 0 0 80 -4,-0.4 4,-0.6 1,-0.2 -2,-0.2 0.949 114.5 46.9 -71.5 -35.0 -26.1 18.2 10.9 158 160 A L H >< S+ 0 0 6 -4,-1.8 3,-1.1 1,-0.2 4,-0.3 0.909 112.0 52.3 -65.9 -42.2 -23.0 19.4 8.8 159 161 A F H >< S+ 0 0 51 -4,-2.8 3,-2.3 1,-0.2 4,-0.4 0.855 97.3 65.2 -58.7 -37.8 -20.8 18.9 11.9 160 162 A R H 3< S+ 0 0 63 -4,-2.0 3,-0.3 1,-0.3 -1,-0.2 0.687 93.6 62.4 -68.4 -15.8 -22.0 15.3 12.5 161 163 A S T XX S+ 0 0 6 -3,-1.1 4,-2.7 -4,-0.6 3,-1.3 0.718 88.1 75.5 -69.6 -19.0 -20.4 14.3 9.1 162 164 A L H <> S+ 0 0 8 -3,-2.3 4,-2.1 -4,-0.3 -1,-0.2 0.811 77.6 65.6 -77.1 -26.5 -16.9 15.2 10.4 163 165 A S H 34 S+ 0 0 52 -4,-0.4 -1,-0.3 -3,-0.3 -2,-0.1 0.711 119.5 29.2 -68.5 -11.4 -16.2 12.3 12.7 164 166 A I H X4 S+ 0 0 40 -3,-1.3 3,-1.9 -4,-0.2 -2,-0.2 0.763 114.7 59.3-107.2 -40.7 -16.2 10.1 9.5 165 167 A A H 3< S+ 0 0 28 -4,-2.7 -3,-0.2 1,-0.3 -2,-0.2 0.817 110.6 43.2 -61.0 -34.0 -15.1 12.6 6.8 166 168 A F T 3< S+ 0 0 34 -4,-2.1 217,-2.8 -5,-0.2 -1,-0.3 0.193 84.8 132.2-103.0 24.2 -11.8 13.3 8.6 167 169 A M B < -H 382 0C 64 -3,-1.9 2,-0.6 215,-0.2 215,-0.3 -0.332 53.1-142.5 -63.4 151.9 -11.1 9.6 9.4 168 170 A S + 0 0 5 213,-2.3 2,-0.3 212,-0.1 -94,-0.1 -0.904 40.1 169.3-117.5 89.9 -7.5 8.3 8.5 169 171 A S - 0 0 27 -2,-0.6 -96,-2.9 -96,-0.4 -133,-0.1 -0.760 46.5-138.4-110.5 149.9 -8.5 4.8 7.4 170 172 A A S S+ 0 0 32 -2,-0.3 -1,-0.1 -98,-0.2 -100,-0.1 0.771 92.6 36.4 -74.7 -18.8 -6.7 2.0 5.6 171 173 A D S S- 0 0 107 -98,-0.1 -98,-0.2 1,-0.1 -2,-0.1 -0.873 99.9 -80.3-134.2 157.2 -9.7 1.4 3.4 172 174 A P - 0 0 106 0, 0.0 -97,-0.1 0, 0.0 -1,-0.1 -0.171 42.6-134.6 -55.9 149.6 -12.5 3.4 1.7 173 175 A I >> - 0 0 28 -99,-0.4 3,-1.2 1,-0.2 4,-1.1 -0.899 9.1-159.3-116.7 109.3 -15.4 4.4 4.0 174 176 A P H >> S+ 0 0 109 0, 0.0 4,-1.9 0, 0.0 3,-0.7 0.932 93.6 54.6 -59.6 -38.2 -18.9 3.9 2.7 175 177 A A H 3> S+ 0 0 34 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.802 98.7 63.6 -64.4 -28.6 -20.4 6.4 5.1 176 178 A A H <> S+ 0 0 6 -3,-1.2 4,-2.4 2,-0.2 -1,-0.2 0.893 105.2 45.7 -63.3 -37.4 -18.0 9.1 3.9 177 179 A K H X S+ 0 0 39 -4,-2.3 4,-0.6 1,-0.2 3,-0.6 0.865 106.3 56.3 -67.0 -37.4 -29.3 24.2 -2.5 190 192 A I H >< S+ 0 0 5 -4,-2.1 3,-1.1 1,-0.2 6,-0.3 0.892 102.2 55.6 -62.2 -38.1 -27.6 27.0 -0.6 191 193 A L H 3< S+ 0 0 5 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.781 113.0 42.4 -64.1 -26.9 -26.3 28.4 -3.9 192 194 A E H << S+ 0 0 87 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.403 90.8 103.9 -94.3 -5.7 -29.9 28.5 -5.2 193 195 A N X< - 0 0 50 -3,-1.1 3,-2.1 -4,-0.6 12,-0.1 -0.703 60.2-154.8 -86.1 114.1 -31.4 29.9 -2.0 194 196 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.677 88.9 67.3 -63.6 -18.7 -32.2 33.6 -2.3 195 197 A N T 3 S+ 0 0 131 1,-0.1 2,-1.2 2,-0.0 3,-0.2 0.625 80.8 87.6 -75.4 -9.9 -31.9 34.1 1.4 196 198 A I < + 0 0 10 -3,-2.1 -1,-0.1 -6,-0.3 9,-0.1 -0.727 42.4 132.6 -99.0 98.4 -28.2 33.4 1.3 197 199 A T + 0 0 81 -2,-1.2 2,-0.2 -48,-0.1 -1,-0.2 0.363 52.0 65.2-125.7 2.9 -26.6 36.7 0.6 198 200 A T S > S+ 0 0 86 -49,-0.3 4,-2.1 -3,-0.2 3,-0.2 -0.716 81.4 17.7-123.6 168.3 -23.7 37.0 3.1 199 201 A G H > S- 0 0 31 -2,-0.2 4,-2.2 3,-0.2 -51,-0.3 0.008 110.4 -40.0 72.8-167.7 -20.4 35.2 3.9 200 202 A L H > S+ 0 0 1 -53,-2.6 4,-2.9 -101,-0.2 5,-0.2 0.906 139.9 48.8 -67.7 -41.6 -18.6 32.9 1.6 201 203 A M H > S+ 0 0 0 -53,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.888 110.5 51.0 -69.8 -32.3 -21.7 31.1 0.2 202 204 A G H X S+ 0 0 1 -4,-2.1 4,-1.7 -54,-0.5 -1,-0.2 0.906 113.7 46.5 -69.4 -36.4 -23.4 34.5 -0.5 203 205 A E H X S+ 0 0 55 -4,-2.2 4,-2.8 2,-0.2 5,-0.3 0.947 113.2 46.8 -69.8 -45.0 -20.3 35.6 -2.4 204 206 A L H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.898 109.6 55.6 -62.2 -34.5 -19.9 32.4 -4.4 205 207 A S H X S+ 0 0 24 -4,-2.4 4,-0.6 1,-0.2 -1,-0.2 0.878 111.3 44.0 -66.2 -39.3 -23.7 32.6 -5.2 206 208 A R H >< S+ 0 0 125 -4,-1.7 3,-1.1 2,-0.2 4,-0.3 0.914 113.4 49.2 -68.4 -45.7 -23.2 36.1 -6.7 207 209 A L H >< S+ 0 0 18 -4,-2.8 3,-2.0 1,-0.2 6,-0.3 0.899 102.7 64.2 -65.0 -32.5 -20.0 35.1 -8.6 208 210 A R H 3< S+ 0 0 39 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.805 106.8 42.8 -56.0 -30.7 -21.9 32.0 -10.0 209 211 A K T << S+ 0 0 152 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.336 93.3 100.5-100.2 5.7 -24.3 34.4 -11.8 210 212 A D S X S- 0 0 69 -3,-2.0 3,-2.5 -4,-0.3 4,-0.2 -0.681 76.8-130.0 -88.6 139.2 -21.6 36.8 -13.0 211 213 A P G > S+ 0 0 105 0, 0.0 3,-1.4 0, 0.0 4,-0.2 0.835 105.0 66.6 -61.0 -24.1 -20.5 36.3 -16.7 212 214 A A G 3 S+ 0 0 77 1,-0.3 -4,-0.1 2,-0.1 3,-0.1 0.549 113.2 33.7 -70.1 -11.2 -16.7 36.2 -15.7 213 215 A Y G X S+ 0 0 52 -3,-2.5 3,-1.8 -6,-0.3 -1,-0.3 0.095 79.6 118.7-128.0 19.6 -17.5 32.8 -13.8 214 216 A S T < S+ 0 0 87 -3,-1.4 -2,-0.1 1,-0.3 -1,-0.1 0.735 79.7 46.2 -69.2 -14.9 -20.3 31.3 -16.1 215 217 A H T 3 S+ 0 0 181 -4,-0.2 2,-0.3 2,-0.1 -1,-0.3 0.370 82.0 109.9-108.2 10.9 -18.1 28.2 -16.9 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