==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 05-FEB-09 3G5H . COMPND 2 MOLECULE: CYTOCHROME P450 121; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR P.BELIN,M.H.LE DU,M.GONDRY . 394 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17639.0 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 . 16 4.1 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 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 0 159 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 140.7 -13.1 -9.9 -13.7 2 4 A T - 0 0 143 3,-0.0 2,-0.1 0, 0.0 3,-0.1 -0.884 360.0-115.0-123.2 155.2 -11.0 -6.8 -13.7 3 5 A V - 0 0 108 -2,-0.3 3,-0.1 1,-0.1 30,-0.0 -0.471 49.1 -76.4 -82.8 160.9 -8.8 -5.1 -11.1 4 6 A L - 0 0 50 -2,-0.1 29,-0.2 1,-0.1 -1,-0.1 -0.268 65.7 -83.4 -54.4 136.7 -9.5 -1.7 -9.6 5 7 A L - 0 0 57 26,-0.3 28,-2.4 27,-0.1 2,-0.3 -0.197 51.6-142.0 -45.0 128.1 -8.6 1.2 -11.9 6 8 A E B -a 33 0A 108 26,-0.2 28,-0.2 -3,-0.1 -1,-0.1 -0.693 16.9-106.2-100.7 144.2 -4.9 2.0 -11.5 7 9 A V S S+ 0 0 14 26,-2.4 28,-0.2 -2,-0.3 2,-0.1 -0.915 85.5 42.9-115.0 152.9 -3.2 5.4 -11.6 8 10 A P - 0 0 60 0, 0.0 3,-0.1 0, 0.0 272,-0.1 0.579 65.0-158.4 -80.8 165.4 -1.5 7.0 -13.3 9 11 A F - 0 0 56 1,-0.3 2,-0.3 270,-0.2 -3,-0.1 0.892 67.5 -10.2 -77.4 -45.1 -3.3 6.6 -16.6 10 12 A S - 0 0 37 269,-0.2 -1,-0.3 2,-0.1 375,-0.0 -0.947 44.8-144.0-156.9 138.4 -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 0.503 68.1 116.7 -77.1 -7.6 2.9 9.0 -19.0 12 14 A R - 0 0 51 1,-0.1 3,-0.3 366,-0.1 -2,-0.1 -0.486 44.6-171.5 -66.0 128.4 2.2 10.8 -22.3 13 15 A G S S+ 0 0 7 -2,-0.2 263,-0.4 1,-0.2 -1,-0.1 0.248 72.6 72.3-102.1 11.5 2.3 14.6 -21.8 14 16 A D S S+ 0 0 42 1,-0.2 2,-0.3 261,-0.1 -1,-0.2 0.401 103.1 27.1-106.4 -2.2 1.0 15.5 -25.4 15 17 A R S S- 0 0 145 -3,-0.3 -1,-0.2 261,-0.1 -3,-0.0 -0.978 73.0-124.4-157.2 145.5 -2.6 14.4 -25.0 16 18 A I - 0 0 48 -2,-0.3 -3,-0.1 -3,-0.1 5,-0.0 -0.802 37.7-112.3 -90.2 132.9 -5.1 14.0 -22.2 17 19 A P >> - 0 0 33 0, 0.0 3,-1.6 0, 0.0 4,-0.6 -0.373 15.3-127.6 -62.9 142.2 -6.7 10.5 -21.9 18 20 A D H 3> S+ 0 0 131 1,-0.3 4,-1.7 2,-0.2 3,-0.3 0.770 105.6 73.3 -55.4 -27.9 -10.4 10.2 -22.7 19 21 A A H 3> S+ 0 0 27 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.793 85.0 63.6 -60.5 -30.3 -10.7 8.5 -19.3 20 22 A V H <> S+ 0 0 0 -3,-1.6 4,-2.7 1,-0.2 -1,-0.2 0.958 106.1 42.0 -63.1 -48.1 -10.3 11.8 -17.5 21 23 A A H X S+ 0 0 47 -4,-0.6 4,-2.2 -3,-0.3 -1,-0.2 0.860 113.5 54.3 -65.9 -33.4 -13.4 13.3 -18.9 22 24 A E H X S+ 0 0 97 -4,-1.7 4,-2.6 2,-0.2 5,-0.4 0.939 112.1 43.4 -61.3 -49.8 -15.3 10.0 -18.4 23 25 A L H X S+ 0 0 13 -4,-2.7 4,-3.1 1,-0.2 -2,-0.2 0.928 112.8 52.4 -61.4 -45.5 -14.3 10.0 -14.7 24 26 A R H < S+ 0 0 22 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.906 115.6 40.4 -61.8 -40.9 -15.1 13.6 -14.2 25 27 A T H < S+ 0 0 118 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.921 128.7 27.8 -70.5 -45.5 -18.6 13.3 -15.7 26 28 A R H < S+ 0 0 198 -4,-2.6 -3,-0.2 1,-0.2 -2,-0.2 0.805 139.4 4.0 -93.1 -33.9 -19.5 9.9 -14.1 27 29 A E < - 0 0 85 -4,-3.1 -1,-0.2 -5,-0.4 -2,-0.2 -0.494 57.8-179.8-156.9 73.1 -17.6 9.7 -10.8 28 30 A P S S+ 0 0 36 0, 0.0 16,-2.7 0, 0.0 17,-0.6 0.586 85.5 37.9 -67.2 -9.4 -15.5 12.9 -10.1 29 31 A I E S+ B 0 43A 7 14,-0.2 2,-0.3 -6,-0.1 14,-0.2 -0.952 84.1 149.6-131.0 122.3 -14.3 11.2 -6.9 30 32 A R E - B 0 42A 49 12,-1.8 12,-3.3 -2,-0.4 2,-0.2 -0.984 46.5 -94.0-150.7 159.2 -13.6 7.5 -7.2 31 33 A K E + B 0 41A 40 -2,-0.3 2,-0.3 10,-0.2 -26,-0.3 -0.524 44.0 167.9 -80.5 139.9 -11.4 4.8 -5.8 32 34 A V E - B 0 40A 0 8,-2.7 8,-2.4 -2,-0.2 2,-0.5 -0.899 32.3-119.2-139.0 168.2 -8.2 3.9 -7.6 33 35 A R E -aB 6 39A 77 -28,-2.4 -26,-2.4 -2,-0.3 6,-0.2 -0.944 26.6-146.7-113.3 131.7 -5.1 1.8 -6.8 34 36 A T > - 0 0 5 4,-3.0 3,-2.2 -2,-0.5 38,-0.1 -0.371 34.9 -93.3 -88.5 174.9 -1.6 3.5 -6.8 35 37 A I T 3 S+ 0 0 58 36,-0.5 135,-0.1 1,-0.3 37,-0.1 0.693 124.7 58.7 -62.6 -21.0 1.7 2.0 -7.8 36 38 A T T 3 S- 0 0 50 34,-0.5 -1,-0.3 35,-0.4 3,-0.1 0.559 119.7-108.1 -82.5 -6.2 2.4 1.0 -4.2 37 39 A G S < S+ 0 0 37 -3,-2.2 -2,-0.1 1,-0.3 2,-0.1 0.300 77.4 132.8 92.8 -7.7 -0.8 -1.1 -4.2 38 40 A A - 0 0 18 32,-0.5 -4,-3.0 -5,-0.1 -1,-0.3 -0.409 56.1-123.1 -70.7 152.7 -2.6 1.3 -1.8 39 41 A E E +B 33 0A 96 -6,-0.2 263,-0.5 -3,-0.1 2,-0.3 -0.682 36.4 171.1 -90.8 153.1 -6.1 2.5 -2.6 40 42 A A E -B 32 0A 1 -8,-2.4 -8,-2.7 -2,-0.3 2,-0.6 -0.965 36.3-106.9-151.6 163.7 -6.8 6.2 -2.9 41 43 A W E -Bc 31 303A 36 261,-2.9 263,-3.2 -2,-0.3 2,-0.6 -0.901 29.1-152.3 -99.1 122.3 -9.6 8.6 -3.9 42 44 A L E -Bc 30 304A 4 -12,-3.3 -12,-1.8 -2,-0.6 2,-0.5 -0.828 8.0-160.8 -97.4 121.4 -9.0 10.2 -7.3 43 45 A V E +Bc 29 305A 0 261,-2.9 263,-2.6 -2,-0.6 -14,-0.2 -0.914 19.0 164.9-107.5 126.2 -10.6 13.7 -7.5 44 46 A S + 0 0 0 -16,-2.7 2,-0.3 -2,-0.5 -20,-0.1 0.368 40.7 87.5-131.7 5.6 -11.1 15.0 -11.1 45 47 A S S > S- 0 0 13 -17,-0.6 4,-2.8 1,-0.1 265,-0.3 -0.805 73.5-124.1-104.0 153.9 -13.6 17.9 -11.2 46 48 A Y H > S+ 0 0 21 263,-0.4 4,-2.5 -2,-0.3 5,-0.3 0.936 111.0 50.9 -55.4 -48.0 -12.7 21.6 -10.7 47 49 A A H > S+ 0 0 64 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.912 115.9 39.4 -60.5 -44.8 -15.2 22.0 -7.8 48 50 A L H > S+ 0 0 21 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.866 113.3 54.7 -77.7 -33.7 -13.9 18.9 -5.9 49 51 A C H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.933 110.8 46.0 -61.5 -46.5 -10.3 19.5 -6.6 50 52 A T H X S+ 0 0 16 -4,-2.5 4,-1.8 -5,-0.3 -2,-0.2 0.908 109.4 55.4 -62.6 -41.4 -10.6 23.0 -5.2 51 53 A Q H < S+ 0 0 64 -4,-1.9 4,-0.5 -5,-0.3 -2,-0.2 0.937 110.9 44.3 -56.7 -46.4 -12.5 21.8 -2.2 52 54 A V H >< S+ 0 0 0 -4,-2.3 3,-1.3 1,-0.2 6,-0.3 0.944 114.1 48.5 -67.3 -45.2 -9.8 19.3 -1.2 53 55 A L H 3< S+ 0 0 8 -4,-2.4 287,-0.6 1,-0.3 288,-0.3 0.750 112.3 49.8 -67.5 -22.9 -6.9 21.8 -1.8 54 56 A E T 3< S+ 0 0 111 -4,-1.8 2,-0.7 -5,-0.2 -1,-0.3 0.416 94.7 80.3 -96.4 2.7 -8.6 24.5 0.3 55 57 A D X - 0 0 29 -3,-1.3 3,-2.2 -4,-0.5 -1,-0.1 -0.918 63.8-160.9-113.5 107.1 -9.4 22.3 3.3 56 58 A R T 3 S+ 0 0 169 -2,-0.7 -1,-0.1 1,-0.3 4,-0.1 0.624 83.7 78.9 -64.4 -13.3 -6.3 21.9 5.4 57 59 A R T 3 S+ 0 0 118 1,-0.1 230,-2.0 2,-0.1 2,-0.9 0.707 80.0 74.5 -68.2 -16.5 -7.7 18.8 7.1 58 60 A F E < S-D 286 0A 4 -3,-2.2 2,-0.4 -6,-0.3 228,-0.2 -0.868 90.0-159.0 -89.4 102.6 -6.5 17.1 3.8 59 61 A S E -D 285 0A 20 226,-2.8 226,-2.7 -2,-0.9 4,-0.3 -0.719 36.6-167.0-102.7 134.4 -2.9 17.3 4.9 60 62 A M S > S+ 0 0 43 -2,-0.4 3,-1.8 224,-0.2 4,-0.4 0.932 94.7 54.2 -71.9 -51.2 0.4 17.1 2.9 61 63 A K G > S+ 0 0 116 1,-0.3 3,-1.9 2,-0.2 -1,-0.1 0.888 103.5 56.8 -49.7 -43.7 2.5 16.5 6.1 62 64 A E G > S+ 0 0 73 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.664 85.6 78.0 -70.9 -15.1 0.4 13.6 7.1 63 65 A T G < S+ 0 0 12 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.750 91.0 58.4 -60.9 -20.9 1.1 11.7 3.8 64 66 A A G < S+ 0 0 19 -3,-1.9 -1,-0.3 -4,-0.4 -2,-0.2 0.470 78.1 124.9 -86.0 -2.0 4.5 10.9 5.4 65 67 A A S X S- 0 0 37 -3,-1.8 3,-1.8 1,-0.1 -3,-0.0 -0.324 72.8-104.2 -59.8 136.1 2.9 9.1 8.4 66 68 A A T 3 S+ 0 0 108 1,-0.2 -1,-0.1 -2,-0.0 -2,-0.1 -0.353 106.3 20.2 -56.3 136.4 4.2 5.6 8.9 67 69 A G T 3 S+ 0 0 87 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.414 91.0 137.4 84.8 -3.3 1.6 3.1 7.8 68 70 A A < - 0 0 16 -3,-1.8 -1,-0.3 1,-0.1 2,-0.2 -0.416 67.5 -98.4 -70.4 150.3 -0.4 5.5 5.6 69 71 A P - 0 0 38 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.560 52.0-144.7 -63.8 133.4 -1.6 4.5 2.2 70 72 A R - 0 0 57 -2,-0.2 -34,-0.5 1,-0.1 -32,-0.5 -0.880 30.6-159.4-114.8 138.9 1.0 5.9 -0.2 71 73 A L S S- 0 0 15 -2,-0.4 -36,-0.5 1,-0.3 -35,-0.4 0.904 86.2 -26.3 -66.6 -46.5 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 -0.920 82.9 -72.0-158.8 172.4 4.7 6.5 -4.0 73 75 A A - 0 0 7 96,-2.9 96,-0.4 -2,-0.3 98,-0.1 -0.532 54.2-101.9 -75.2 143.8 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 -0.444 28.7-174.1 -59.4 137.1 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 0.294 73.0 48.6-109.4 2.5 12.5 10.3 -1.9 76 78 A V S S- 0 0 40 104,-0.0 5,-0.1 1,-0.0 101,-0.1 -0.899 105.1 -78.3-130.3 163.1 13.3 12.8 0.9 77 79 A P >> - 0 0 34 0, 0.0 3,-1.7 0, 0.0 4,-0.6 -0.309 48.7-112.4 -59.8 147.7 13.4 12.5 4.7 78 80 A P G >4 S+ 0 0 73 0, 0.0 3,-1.4 0, 0.0 4,-0.3 0.841 115.2 60.9 -56.9 -32.2 9.8 12.4 6.2 79 81 A E G >4 S+ 0 0 120 1,-0.3 3,-1.5 2,-0.2 7,-0.2 0.803 95.2 63.4 -63.1 -26.7 10.3 15.8 7.9 80 82 A V G X4 S+ 0 0 14 -3,-1.7 3,-2.0 1,-0.3 -1,-0.3 0.690 83.5 74.5 -75.0 -15.6 10.9 17.4 4.5 81 83 A V G << S+ 0 0 23 -3,-1.4 -1,-0.3 -4,-0.6 3,-0.2 0.777 98.8 48.8 -65.1 -20.5 7.3 16.5 3.4 82 84 A N G <> S+ 0 0 33 -3,-1.5 4,-2.7 -4,-0.3 -1,-0.3 0.004 79.3 135.1 -98.5 26.3 6.5 19.4 5.8 83 85 A N H <> + 0 0 23 -3,-2.0 4,-2.6 1,-0.3 5,-0.2 0.877 69.7 41.6 -48.2 -56.3 9.1 21.6 4.1 84 86 A M H > S+ 0 0 51 1,-0.2 4,-2.8 2,-0.2 -1,-0.3 0.898 114.6 52.5 -64.4 -37.4 7.1 24.8 3.8 85 87 A G H > S+ 0 0 22 -3,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.903 109.7 49.6 -59.6 -40.7 5.6 24.4 7.2 86 88 A N H X S+ 0 0 45 -4,-2.7 4,-1.6 2,-0.2 -2,-0.2 0.913 111.4 48.9 -64.6 -41.6 9.2 24.1 8.6 87 89 A I H <>S+ 0 0 0 -4,-2.6 5,-2.6 -5,-0.3 6,-0.5 0.934 113.4 46.5 -62.3 -45.5 10.2 27.2 6.7 88 90 A A H ><5S+ 0 0 45 -4,-2.8 3,-1.8 1,-0.2 -2,-0.2 0.928 110.7 52.1 -63.5 -44.2 7.2 29.1 8.1 89 91 A D H 3<5S+ 0 0 134 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.804 106.6 54.8 -62.1 -30.4 7.8 27.9 11.6 90 92 A A T 3<5S- 0 0 20 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.495 116.6-116.6 -81.4 -4.1 11.5 29.1 11.4 91 93 A G T < 5S+ 0 0 44 -3,-1.8 4,-0.3 -4,-0.3 -3,-0.2 0.710 85.9 114.6 74.3 25.2 10.2 32.6 10.4 92 94 A L >< + 0 0 0 -5,-2.6 4,-2.5 -6,-0.2 5,-0.2 0.435 37.0 96.7-106.5 -1.0 11.9 32.3 7.0 93 95 A R H > S+ 0 0 128 -6,-0.5 4,-2.9 1,-0.2 5,-0.2 0.932 85.2 47.3 -61.1 -47.0 8.8 32.3 4.7 94 96 A K H > S+ 0 0 182 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.924 114.5 47.1 -62.0 -45.3 8.9 36.0 3.8 95 97 A A H > S+ 0 0 23 -4,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.893 112.9 48.3 -62.8 -40.2 12.7 35.9 3.1 96 98 A V H X S+ 0 0 2 -4,-2.5 4,-1.0 2,-0.2 -2,-0.2 0.950 112.7 49.1 -66.9 -45.2 12.5 32.8 1.0 97 99 A M H >< S+ 0 0 63 -4,-2.9 3,-0.8 -5,-0.2 -2,-0.2 0.911 110.3 50.4 -56.8 -47.4 9.6 34.2 -1.0 98 100 A K H >< S+ 0 0 168 -4,-2.5 3,-0.9 1,-0.2 -1,-0.2 0.841 107.3 54.7 -61.5 -34.5 11.3 37.5 -1.6 99 101 A A H 3< S+ 0 0 25 -4,-1.7 101,-0.3 1,-0.2 -1,-0.2 0.721 107.4 49.5 -74.8 -18.7 14.5 35.7 -2.9 100 102 A I T << S+ 0 0 11 -4,-1.0 248,-0.3 -3,-0.8 -1,-0.2 0.217 80.2 113.0-112.2 15.1 12.6 33.7 -5.6 101 103 A T S X S- 0 0 54 -3,-0.9 3,-0.8 -4,-0.2 244,-0.0 -0.557 71.1-128.4 -76.6 150.5 10.6 36.5 -7.3 102 104 A P T 3 S+ 0 0 10 0, 0.0 6,-0.4 0, 0.0 -1,-0.1 0.476 93.8 86.5 -76.5 3.6 11.6 37.3 -10.9 103 105 A K T 3 + 0 0 156 -5,-0.1 3,-0.1 4,-0.1 -3,-0.0 0.523 52.2 121.3 -87.7 -7.5 11.8 40.9 -9.9 104 106 A A S X> S- 0 0 52 -3,-0.8 3,-2.0 1,-0.1 4,-0.5 -0.255 80.2 -89.2 -52.0 136.2 15.4 41.1 -8.6 105 107 A P T 34 S+ 0 0 136 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.289 110.7 6.1 -49.3 128.3 17.5 43.6 -10.6 106 108 A G T 3> S+ 0 0 49 -3,-0.1 4,-2.2 1,-0.1 5,-0.1 0.305 97.6 110.4 83.1 -8.5 19.1 42.0 -13.6 107 109 A L H <> S+ 0 0 9 -3,-2.0 4,-2.3 2,-0.2 5,-0.1 0.947 79.5 43.8 -69.1 -48.5 17.3 38.6 -13.2 108 110 A E H X S+ 0 0 28 -4,-0.5 4,-2.6 -6,-0.4 -1,-0.2 0.892 114.4 51.9 -62.4 -36.9 15.0 38.9 -16.2 109 111 A Q H > S+ 0 0 90 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.903 108.3 51.2 -65.6 -37.9 18.0 40.1 -18.3 110 112 A F H X S+ 0 0 40 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.908 109.5 50.8 -63.6 -41.6 20.0 37.2 -17.2 111 113 A L H X S+ 0 0 1 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.927 113.2 45.4 -60.4 -47.2 17.1 34.9 -18.2 112 114 A R H X S+ 0 0 74 -4,-2.6 4,-2.8 2,-0.2 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>4>S+ 0 0 10 3,-0.2 5,-2.4 4,-0.2 3,-0.6 0.918 120.5 29.2 -83.3 -63.8 14.8 19.7 -23.5 133 135 A N T 345S+ 0 0 56 1,-0.2 -2,-0.2 4,-0.1 256,-0.1 0.773 132.7 34.1 -72.8 -23.9 18.4 18.8 -22.8 134 136 A D T 3<5S+ 0 0 81 -4,-2.1 -1,-0.2 3,-0.1 -3,-0.2 0.312 133.6 13.0-117.5 9.4 20.0 21.7 -24.6 135 137 A F T <>5S+ 0 0 0 -3,-0.6 4,-2.4 -5,-0.2 5,-0.2 0.377 121.6 37.0-139.9 -72.9 17.4 24.5 -23.9 136 138 A A H > S+ 0 0 40 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.881 112.4 51.9 -58.7 -36.4 19.8 24.2 -18.9 139 141 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.936 111.9 46.2 -63.4 -44.6 17.7 27.5 -18.8 140 142 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.924 114.8 47.3 -59.2 -45.8 15.9 26.2 -15.7 141 143 A T H X S+ 0 0 13 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.933 112.5 47.7 -64.5 -46.7 19.2 25.1 -14.1 142 144 A A H X S+ 0 0 9 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.916 111.5 52.3 -62.4 -44.9 21.0 28.4 -14.9 143 145 A L H X S+ 0 0 0 -4,-2.4 4,-3.0 -5,-0.2 -1,-0.2 0.922 110.5 47.0 -54.1 -48.8 18.1 30.4 -13.5 144 146 A H H X S+ 0 0 9 -4,-2.3 4,-2.5 2,-0.2 6,-0.3 0.848 108.7 53.2 -71.5 -31.0 18.1 28.5 -10.2 145 147 A C H X>S+ 0 0 0 -4,-2.4 5,-1.9 2,-0.2 4,-1.3 0.934 113.4 45.4 -62.5 -43.8 21.8 28.8 -9.7 146 148 A K H <5S+ 0 0 100 -4,-2.2 3,-0.4 2,-0.2 -2,-0.2 0.941 113.2 48.5 -61.5 -49.6 21.4 32.6 -10.2 147 149 A V H <5S+ 0 0 7 -4,-3.0 53,-2.9 1,-0.2 -1,-0.2 0.888 115.7 44.7 -59.0 -40.6 18.3 32.7 -7.9 148 150 A L H <5S- 0 0 1 -4,-2.5 53,-2.2 51,-0.3 54,-0.5 0.689 108.6-123.8 -76.2 -20.9 20.2 30.7 -5.2 149 151 A G T <5 + 0 0 12 -4,-1.3 49,-0.3 -3,-0.4 -3,-0.2 0.682 65.8 133.3 83.0 20.1 23.4 32.7 -5.6 150 152 A I < - 0 0 9 -5,-1.9 -1,-0.3 -6,-0.3 -2,-0.1 -0.676 66.1 -79.2-106.2 157.9 25.5 29.6 -6.3 151 153 A P > - 0 0 48 0, 0.0 3,-1.6 0, 0.0 4,-0.5 -0.251 30.4-135.2 -57.4 135.3 28.1 29.1 -9.0 152 154 A Q G > S+ 0 0 83 1,-0.3 3,-1.5 2,-0.2 -7,-0.1 0.857 104.9 62.9 -54.6 -36.6 26.7 28.3 -12.5 153 155 A E G 3 S+ 0 0 160 1,-0.3 4,-0.3 2,-0.2 -1,-0.3 0.682 96.7 57.8 -67.9 -15.7 29.3 25.5 -12.8 154 156 A D G <> S+ 0 0 30 -3,-1.6 4,-1.6 1,-0.2 -1,-0.3 0.613 87.4 82.3 -85.7 -12.6 27.7 23.7 -9.9 155 157 A G H <> S+ 0 0 0 -3,-1.5 4,-3.1 -4,-0.5 5,-0.2 0.908 81.4 56.7 -60.7 -50.3 24.3 23.5 -11.6 156 158 A P H > S+ 0 0 59 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.901 108.7 45.2 -54.3 -43.6 24.8 20.5 -13.8 157 159 A K H > S+ 0 0 66 -4,-0.3 4,-0.6 2,-0.2 -2,-0.2 0.915 114.5 48.8 -68.6 -41.2 25.7 18.0 -11.0 158 160 A L H >< S+ 0 0 3 -4,-1.6 3,-1.2 1,-0.2 4,-0.4 0.922 110.8 52.7 -59.1 -43.7 22.8 19.3 -8.9 159 161 A F H >< S+ 0 0 47 -4,-3.1 3,-2.1 1,-0.2 4,-0.4 0.869 98.2 64.0 -57.0 -41.3 20.6 18.9 -11.9 160 162 A R H 3< S+ 0 0 167 -4,-2.0 3,-0.4 1,-0.3 -1,-0.2 0.679 91.6 65.2 -65.9 -15.0 21.7 15.3 -12.4 161 163 A S T XX S+ 0 0 2 -3,-1.2 4,-2.7 -4,-0.6 3,-1.3 0.739 87.7 74.8 -66.8 -23.3 20.1 14.3 -9.1 162 164 A L H <> S+ 0 0 8 -3,-2.1 4,-2.0 -4,-0.4 -1,-0.2 0.767 77.8 65.4 -74.3 -26.3 16.7 15.1 -10.4 163 165 A S H 34 S+ 0 0 51 -3,-0.4 -1,-0.3 -4,-0.4 -2,-0.1 0.674 120.0 28.4 -67.4 -16.0 16.0 12.2 -12.7 164 166 A I H X4 S+ 0 0 39 -3,-1.3 3,-1.9 -4,-0.2 -2,-0.2 0.718 114.8 59.6-106.5 -41.7 16.0 10.1 -9.5 165 167 A A H 3< S+ 0 0 26 -4,-2.7 -3,-0.2 1,-0.3 -2,-0.2 0.845 110.5 43.9 -60.7 -35.7 14.9 12.6 -6.8 166 168 A F T 3< S+ 0 0 34 -4,-2.0 217,-3.1 -5,-0.2 -1,-0.3 0.174 84.4 130.5 -99.8 19.7 11.6 13.2 -8.7 167 169 A M B < -H 382 0C 64 -3,-1.9 2,-0.5 215,-0.2 215,-0.3 -0.335 53.5-143.6 -63.8 152.1 10.9 9.5 -9.4 168 170 A S + 0 0 3 213,-2.6 2,-0.3 212,-0.1 -94,-0.1 -0.869 39.2 169.8-119.2 86.9 7.4 8.3 -8.5 169 171 A S - 0 0 28 -2,-0.5 -96,-2.9 -96,-0.4 -133,-0.1 -0.712 46.4-137.5-109.1 148.7 8.4 4.8 -7.3 170 172 A A S S+ 0 0 38 -2,-0.3 -1,-0.1 -98,-0.2 -100,-0.1 0.780 93.0 37.1 -68.1 -27.6 6.6 2.0 -5.5 171 173 A D S S- 0 0 108 -98,-0.1 -98,-0.2 1,-0.1 -2,-0.1 -0.858 99.9 -80.8-129.3 155.1 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 -0.204 42.8-134.1 -54.4 152.1 12.4 3.4 -1.7 173 175 A I >> - 0 0 27 -99,-0.4 4,-1.2 1,-0.2 3,-1.1 -0.906 9.4-159.6-118.8 105.9 15.2 4.4 -4.0 174 176 A P H >> S+ 0 0 107 0, 0.0 4,-1.7 0, 0.0 3,-0.5 0.898 93.3 54.9 -54.7 -41.7 18.8 3.9 -2.7 175 177 A A H 3> S+ 0 0 32 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.810 98.7 63.4 -61.1 -30.0 20.3 6.4 -5.1 176 178 A A H <> S+ 0 0 5 -3,-1.1 4,-2.4 1,-0.2 -1,-0.2 0.904 105.0 45.3 -62.4 -40.2 17.8 9.1 -3.9 177 179 A K H < S+ 0 0 5 -4,-2.1 3,-1.2 1,-0.2 6,-0.3 0.909 103.2 54.1 -60.0 -42.0 27.6 26.9 0.5 191 193 A L H 3< S+ 0 0 5 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.789 112.4 44.7 -63.8 -28.6 26.3 28.4 3.8 192 194 A E H 3< S+ 0 0 120 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.434 90.5 103.0 -90.6 -3.8 29.8 28.4 5.2 193 195 A N X< - 0 0 48 -3,-1.2 3,-2.0 -4,-0.5 12,-0.0 -0.736 60.7-154.9 -89.1 114.9 31.3 29.8 1.9 194 196 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.675 90.2 66.5 -66.8 -16.2 32.2 33.5 2.4 195 197 A N T 3 S+ 0 0 126 1,-0.1 2,-1.1 2,-0.0 3,-0.2 0.634 80.5 86.7 -74.1 -16.9 31.9 34.0 -1.4 196 198 A I < + 0 0 13 -3,-2.0 -1,-0.1 -6,-0.3 9,-0.1 -0.735 43.8 132.7 -95.1 98.2 28.1 33.3 -1.3 197 199 A T + 0 0 80 -2,-1.1 2,-0.2 -48,-0.2 -1,-0.2 0.369 52.3 66.2-126.2 -2.9 26.5 36.6 -0.6 198 200 A T S > S+ 0 0 87 -49,-0.3 4,-2.0 -3,-0.2 3,-0.2 -0.711 82.1 15.1-120.3 172.1 23.7 36.9 -3.1 199 201 A G H > S- 0 0 32 -2,-0.2 4,-2.3 2,-0.2 -51,-0.3 -0.026 110.2 -37.2 63.6-167.0 20.5 35.2 -3.9 200 202 A L H > S+ 0 0 1 -53,-2.9 4,-2.7 -101,-0.3 5,-0.2 0.916 140.6 46.2 -58.6 -45.7 18.5 32.9 -1.7 201 203 A M H > S+ 0 0 0 -53,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.863 109.9 53.5 -72.3 -32.6 21.6 31.2 -0.2 202 204 A G H X S+ 0 0 1 -4,-2.0 4,-1.6 -54,-0.5 -1,-0.2 0.913 112.6 45.9 -62.7 -40.9 23.4 34.5 0.4 203 205 A E H X S+ 0 0 60 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.933 112.7 48.0 -70.3 -44.3 20.3 35.7 2.3 204 206 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.875 108.0 57.6 -62.4 -35.1 20.0 32.4 4.3 205 207 A S H X S+ 0 0 23 -4,-2.2 4,-0.6 -5,-0.2 -1,-0.2 0.901 110.1 42.9 -62.5 -38.8 23.7 32.6 5.1 206 208 A R H >< S+ 0 0 122 -4,-1.6 3,-1.2 2,-0.2 4,-0.4 0.933 113.6 50.7 -72.0 -42.3 23.2 36.0 6.7 207 209 A L H >< S+ 0 0 18 -4,-2.7 3,-1.6 1,-0.3 6,-0.3 0.886 101.7 63.2 -63.4 -35.1 20.0 35.0 8.5 208 210 A R H 3< S+ 0 0 33 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.790 108.4 41.8 -57.8 -29.9 21.8 32.0 9.9 209 211 A K T << S+ 0 0 138 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.380 92.0 103.2-101.7 4.5 24.2 34.3 11.7 210 212 A D S X S- 0 0 70 -3,-1.6 3,-2.5 -4,-0.4 4,-0.1 -0.707 76.6-129.9 -85.5 135.4 21.5 36.7 12.9 211 213 A P G > S+ 0 0 107 0, 0.0 3,-1.2 0, 0.0 4,-0.2 0.783 104.9 66.8 -59.0 -25.1 20.6 36.3 16.5 212 214 A A G 3 S+ 0 0 71 1,-0.3 3,-0.1 2,-0.1 -4,-0.1 0.607 110.5 35.8 -70.2 -10.4 16.9 36.2 15.7 213 215 A Y G X S+ 0 0 56 -3,-2.5 3,-1.9 -6,-0.3 -1,-0.3 0.111 77.7 120.8-126.0 17.0 17.5 32.9 13.9 214 216 A S T < S+ 0 0 86 -3,-1.2 -2,-0.1 1,-0.3 -1,-0.1 0.751 77.5 47.8 -62.1 -23.2 20.2 31.3 16.1 215 217 A H T 3 S+ 0 0 181 -4,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.371 81.0 109.4-100.3 7.0 18.0 28.3 16.9 216 218 A V S < S- 0 0 21 -3,-1.9 2,-0.1 -8,-0.1 -3,-0.1 -0.666 78.1-111.6 -74.1 136.3 17.0 27.5 13.3 217 219 A S > 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