==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 25-APR-08 3CXY . COMPND 2 MOLECULE: CYTOCHROME P450 121; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS H37RV; . AUTHOR D.LEYS . 393 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16926.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 67.9 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 . 148 37.7 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 4 A T 0 0 194 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 148.2 11.2 -6.6 13.9 2 5 A V - 0 0 108 1,-0.1 3,-0.1 30,-0.0 2,-0.1 -0.366 360.0 -80.6 -80.9 161.3 8.8 -4.9 11.5 3 6 A L - 0 0 43 1,-0.1 29,-0.2 -2,-0.1 -1,-0.1 -0.387 65.8 -84.4 -56.9 135.8 9.4 -1.6 9.6 4 7 A L - 0 0 63 26,-0.3 28,-2.5 27,-0.1 2,-0.3 -0.182 51.1-139.9 -48.1 125.4 8.5 1.3 11.9 5 8 A E B -a 32 0A 127 26,-0.2 28,-0.2 -3,-0.1 -1,-0.1 -0.621 17.8-110.1 -94.1 144.7 4.8 2.0 11.8 6 9 A V S S+ 0 0 16 26,-2.2 28,-0.2 -2,-0.3 2,-0.1 -0.940 85.7 43.2-119.7 152.9 3.1 5.4 11.7 7 10 A P - 0 0 64 0, 0.0 3,-0.1 0, 0.0 272,-0.1 0.569 66.6-159.6 -75.3 161.7 1.4 7.2 13.4 8 11 A F - 0 0 58 1,-0.3 2,-0.3 -2,-0.1 -3,-0.1 0.868 68.4 -4.3 -77.0 -42.4 3.3 6.7 16.7 9 12 A S - 0 0 42 269,-0.2 -1,-0.3 2,-0.1 370,-0.0 -0.964 44.7-149.3-154.6 141.5 0.6 7.7 19.2 10 13 A A + 0 0 30 -2,-0.3 2,-0.3 -3,-0.1 375,-0.2 0.450 66.5 116.0 -84.6 -7.8 -2.9 9.1 19.1 11 14 A R - 0 0 74 1,-0.1 3,-0.2 366,-0.1 -2,-0.1 -0.548 44.0-173.1 -67.2 128.5 -2.3 11.0 22.4 12 15 A G S S+ 0 0 6 -2,-0.3 263,-0.5 1,-0.1 -1,-0.1 0.271 70.8 71.4-106.0 7.6 -2.4 14.7 21.8 13 16 A D S S+ 0 0 42 1,-0.2 2,-0.3 261,-0.1 -1,-0.1 0.570 104.8 24.3 -99.6 -13.6 -1.3 15.9 25.3 14 17 A R S S- 0 0 73 -3,-0.2 -1,-0.2 261,-0.1 -3,-0.0 -0.991 73.0-122.4-153.3 145.0 2.4 14.9 25.0 15 18 A I - 0 0 45 -2,-0.3 -3,-0.1 -3,-0.1 2,-0.0 -0.771 39.4-110.3 -86.8 133.1 5.0 14.3 22.3 16 19 A P >> - 0 0 37 0, 0.0 3,-1.8 0, 0.0 4,-0.5 -0.401 17.9-128.0 -60.7 138.6 6.6 10.8 22.4 17 20 A D H 3> S+ 0 0 147 1,-0.3 4,-1.3 2,-0.2 3,-0.5 0.773 106.4 72.1 -53.6 -29.4 10.3 10.8 23.5 18 21 A A H 3> S+ 0 0 58 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.735 82.2 66.8 -61.8 -27.7 10.8 8.9 20.3 19 22 A V H <> S+ 0 0 2 -3,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.953 104.3 43.9 -61.3 -45.8 10.2 11.9 18.0 20 23 A A H X S+ 0 0 48 -4,-0.5 4,-2.1 -3,-0.5 -1,-0.2 0.878 112.7 51.4 -67.9 -36.3 13.4 13.6 19.3 21 24 A E H X S+ 0 0 83 -4,-1.3 4,-2.4 1,-0.2 5,-0.2 0.915 112.5 47.2 -65.7 -40.8 15.4 10.4 19.1 22 25 A L H X S+ 0 0 19 -4,-2.5 4,-3.2 2,-0.2 -2,-0.2 0.915 109.9 51.7 -64.8 -45.8 14.3 10.0 15.5 23 26 A R H < S+ 0 0 20 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.904 114.2 45.2 -59.5 -40.8 15.0 13.6 14.5 24 27 A T H < S+ 0 0 126 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.942 124.6 30.6 -65.8 -49.0 18.5 13.2 15.9 25 28 A R H < S+ 0 0 82 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.858 139.1 3.6 -82.3 -39.6 19.3 9.8 14.4 26 29 A E < + 0 0 82 -4,-3.2 -1,-0.2 -5,-0.2 -2,-0.2 -0.558 56.5 179.7-156.2 74.3 17.3 9.8 11.1 27 30 A P S S+ 0 0 37 0, 0.0 16,-2.6 0, 0.0 17,-0.6 0.602 87.0 36.2 -68.1 -11.4 15.4 13.0 10.2 28 31 A I E S+ B 0 42A 7 14,-0.2 2,-0.3 15,-0.1 14,-0.2 -0.951 85.1 153.4-130.9 123.4 14.2 11.3 7.1 29 32 A R E - B 0 41A 56 12,-1.9 12,-3.3 -2,-0.4 2,-0.2 -0.982 44.2 -96.8-150.7 156.8 13.5 7.6 7.5 30 33 A K E + B 0 40A 30 -2,-0.3 -26,-0.3 10,-0.2 2,-0.3 -0.532 43.6 168.1 -80.0 140.1 11.3 4.9 6.0 31 34 A V E - B 0 39A 0 8,-2.7 8,-2.1 -2,-0.2 2,-0.4 -0.889 32.1-119.9-141.0 167.4 8.1 3.9 7.7 32 35 A R E -aB 5 38A 87 -28,-2.5 -26,-2.2 -2,-0.3 6,-0.2 -0.961 26.4-146.0-112.3 133.4 5.0 1.8 7.0 33 36 A T > - 0 0 6 4,-2.8 3,-2.0 -2,-0.4 38,-0.1 -0.342 35.4 -93.8 -89.7 173.4 1.5 3.5 6.9 34 37 A I T 3 S+ 0 0 41 36,-0.6 135,-0.1 1,-0.3 37,-0.1 0.668 125.0 58.7 -62.4 -19.6 -1.8 2.0 8.0 35 38 A T T 3 S- 0 0 51 34,-0.5 -1,-0.3 35,-0.4 3,-0.1 0.579 119.6-107.8 -83.2 -9.5 -2.4 0.9 4.4 36 39 A G S < S+ 0 0 38 -3,-2.0 -2,-0.1 1,-0.4 34,-0.1 0.299 77.2 135.0 93.6 -7.7 0.8 -1.2 4.3 37 40 A A - 0 0 17 32,-0.5 -4,-2.8 -5,-0.1 -1,-0.4 -0.376 55.2-122.0 -66.5 153.4 2.5 1.4 2.0 38 41 A E E +B 32 0A 104 -6,-0.2 263,-0.5 -3,-0.1 2,-0.3 -0.673 36.6 170.6 -90.0 151.6 6.0 2.6 2.6 39 42 A A E -B 31 0A 2 -8,-2.1 -8,-2.7 -2,-0.3 2,-0.6 -0.974 36.2-111.2-152.6 163.5 6.7 6.3 3.1 40 43 A W E -Bc 30 302A 41 261,-2.4 263,-3.3 -2,-0.3 2,-0.6 -0.915 28.0-152.1-100.7 121.5 9.5 8.6 4.1 41 44 A L E -Bc 29 303A 3 -12,-3.3 -12,-1.9 -2,-0.6 2,-0.5 -0.832 8.9-160.5 -96.8 122.8 8.8 10.3 7.5 42 45 A V E +Bc 28 304A 0 261,-2.9 263,-2.5 -2,-0.6 -14,-0.2 -0.908 19.6 164.0-110.1 127.6 10.5 13.8 7.7 43 46 A S + 0 0 1 -16,-2.6 2,-0.3 -2,-0.5 -20,-0.1 0.386 39.9 88.1-134.5 3.6 11.0 15.2 11.2 44 47 A S S > S- 0 0 14 -17,-0.6 4,-2.8 1,-0.1 265,-0.3 -0.778 73.9-123.9-102.8 153.1 13.5 18.0 11.3 45 48 A Y H > S+ 0 0 24 263,-0.4 4,-2.4 -2,-0.3 5,-0.2 0.923 110.8 52.0 -56.6 -45.0 12.5 21.7 10.8 46 49 A A H > S+ 0 0 61 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.926 114.9 39.3 -60.4 -48.1 15.1 22.0 8.0 47 50 A L H > S+ 0 0 20 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.869 113.4 54.8 -75.4 -33.6 13.9 19.0 6.0 48 51 A C H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.919 110.9 45.6 -62.9 -44.1 10.2 19.6 6.7 49 52 A T H X S+ 0 0 16 -4,-2.4 4,-2.1 -5,-0.3 -2,-0.2 0.922 110.0 55.3 -65.0 -41.8 10.5 23.1 5.3 50 53 A Q H < S+ 0 0 68 -4,-2.1 4,-0.5 -5,-0.2 -2,-0.2 0.938 111.4 43.7 -54.8 -46.9 12.4 21.9 2.3 51 54 A V H >< S+ 0 0 0 -4,-2.4 3,-1.2 1,-0.2 6,-0.3 0.942 113.9 49.0 -67.7 -46.2 9.7 19.4 1.3 52 55 A L H 3< S+ 0 0 7 -4,-2.3 287,-0.5 1,-0.2 288,-0.3 0.798 111.9 49.7 -65.9 -25.9 6.8 21.8 1.9 53 56 A E T 3< S+ 0 0 109 -4,-2.1 2,-0.7 -5,-0.2 -1,-0.2 0.437 96.1 78.5 -93.1 2.8 8.5 24.5 -0.2 54 57 A D X - 0 0 28 -3,-1.2 3,-2.3 -4,-0.5 -1,-0.1 -0.913 63.5-162.5-114.8 105.9 9.3 22.2 -3.2 55 58 A R T 3 S+ 0 0 166 -2,-0.7 -1,-0.1 1,-0.3 4,-0.1 0.631 82.8 80.6 -67.3 -12.3 6.2 21.7 -5.3 56 59 A R T 3 S+ 0 0 117 1,-0.1 230,-2.3 2,-0.1 2,-1.0 0.716 80.6 72.8 -65.5 -16.8 7.7 18.7 -6.9 57 60 A F E < S-D 285 0A 4 -3,-2.3 2,-0.4 -6,-0.3 228,-0.2 -0.870 94.2-155.2 -90.2 100.7 6.6 17.1 -3.7 58 61 A S E -D 284 0A 24 226,-2.9 226,-2.4 -2,-1.0 4,-0.3 -0.667 36.0-169.1 -96.4 131.6 3.0 17.2 -4.8 59 62 A M S > S+ 0 0 53 -2,-0.4 3,-1.6 224,-0.2 4,-0.4 0.928 94.0 53.5 -69.7 -49.8 -0.3 17.3 -2.8 60 63 A K G > S+ 0 0 76 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.889 102.5 57.3 -54.4 -41.6 -2.4 16.7 -6.0 61 64 A E G > S+ 0 0 40 1,-0.3 3,-1.7 223,-0.2 -1,-0.3 0.643 85.1 79.3 -72.7 -13.2 -0.5 13.6 -7.0 62 65 A T G < S+ 0 0 15 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.2 0.775 90.7 57.5 -59.1 -23.9 -1.2 11.9 -3.7 63 66 A A G < S+ 0 0 16 -3,-1.8 -1,-0.3 -4,-0.4 -2,-0.2 0.435 79.1 125.1 -86.3 -1.3 -4.6 11.1 -5.2 64 67 A A S X S- 0 0 43 -3,-1.7 3,-1.8 1,-0.1 -3,-0.0 -0.319 72.1-104.4 -62.3 137.9 -3.2 9.3 -8.2 65 68 A A T 3 S+ 0 0 106 1,-0.2 -1,-0.1 -2,-0.0 -2,-0.1 -0.373 105.9 18.5 -57.5 136.3 -4.6 5.8 -8.7 66 69 A G T 3 S+ 0 0 89 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.435 90.9 136.6 84.5 -3.5 -2.0 3.2 -7.6 67 70 A A < - 0 0 17 -3,-1.8 -1,-0.3 -5,-0.1 2,-0.2 -0.453 67.9 -96.5 -71.1 153.1 0.1 5.6 -5.5 68 71 A P - 0 0 39 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.539 52.2-146.2 -63.9 133.5 1.4 4.5 -2.1 69 72 A R - 0 0 59 -2,-0.2 -32,-0.5 1,-0.1 -34,-0.5 -0.890 31.1-159.5-115.8 137.6 -1.2 5.9 0.4 70 73 A L S S- 0 0 14 -2,-0.4 -36,-0.6 1,-0.3 -35,-0.4 0.887 87.9 -24.0 -63.2 -47.0 -1.1 7.3 3.9 71 74 A N S S- 0 0 19 -37,-0.1 -1,-0.3 -38,-0.1 98,-0.2 -0.932 84.7 -72.1-159.9 169.1 -4.8 6.5 4.2 72 75 A A - 0 0 9 96,-3.0 96,-0.3 -2,-0.3 98,-0.1 -0.472 52.5-101.1 -72.7 147.8 -7.8 6.1 2.0 73 76 A L - 0 0 54 -2,-0.2 99,-0.4 1,-0.1 -1,-0.1 -0.390 28.9-174.0 -58.4 138.7 -9.5 8.9 0.2 74 77 A T S S+ 0 0 27 97,-0.1 -1,-0.1 2,-0.1 105,-0.1 0.314 72.4 46.3-113.6 4.6 -12.6 10.2 1.9 75 78 A V S S- 0 0 40 104,-0.0 5,-0.1 1,-0.0 101,-0.1 -0.880 106.6 -75.3-132.4 164.9 -13.5 12.6 -0.9 76 79 A P >> - 0 0 32 0, 0.0 3,-1.9 0, 0.0 4,-0.5 -0.341 49.8-113.1 -58.0 145.9 -13.5 12.2 -4.7 77 80 A P G >4 S+ 0 0 70 0, 0.0 3,-1.2 0, 0.0 4,-0.4 0.825 115.6 60.4 -55.9 -31.9 -10.0 12.2 -6.1 78 81 A E G >4 S+ 0 0 108 1,-0.2 3,-1.0 2,-0.2 7,-0.2 0.777 94.2 66.5 -63.1 -25.1 -10.4 15.5 -7.9 79 82 A V G X4 S+ 0 0 12 -3,-1.9 3,-1.5 1,-0.2 -1,-0.2 0.692 81.3 74.3 -75.9 -15.1 -11.2 17.1 -4.5 80 83 A V G << S+ 0 0 31 -3,-1.2 3,-0.3 -4,-0.5 -1,-0.2 0.890 98.4 49.1 -62.3 -29.8 -7.6 16.6 -3.3 81 84 A N G <> S+ 0 0 38 -3,-1.0 4,-2.5 -4,-0.4 -1,-0.3 -0.073 75.2 133.1 -95.3 32.4 -6.7 19.5 -5.7 82 85 A N H <> S+ 0 0 11 -3,-1.5 4,-2.6 1,-0.2 -1,-0.2 0.892 70.8 47.0 -54.2 -48.4 -9.5 21.7 -4.3 83 86 A M H > S+ 0 0 49 -3,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.883 111.9 50.7 -66.9 -35.1 -7.3 24.8 -4.0 84 87 A G H > S+ 0 0 19 2,-0.2 4,-2.5 -3,-0.2 -1,-0.2 0.901 111.6 49.0 -61.6 -41.1 -5.8 24.3 -7.5 85 88 A N H X S+ 0 0 47 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.912 110.6 50.6 -65.9 -43.5 -9.4 24.0 -8.8 86 89 A I H <>S+ 0 0 0 -4,-2.6 5,-2.4 -5,-0.2 6,-0.5 0.939 112.0 47.0 -58.6 -48.2 -10.4 27.2 -6.9 87 90 A A H ><5S+ 0 0 46 -4,-2.6 3,-1.8 1,-0.2 -2,-0.2 0.931 110.9 51.5 -60.0 -46.5 -7.4 29.1 -8.3 88 91 A D H 3<5S+ 0 0 137 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.766 107.2 53.4 -65.7 -26.9 -8.2 27.9 -11.9 89 92 A A T 3<5S- 0 0 20 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.455 116.3-116.8 -84.2 -2.2 -11.8 29.0 -11.5 90 93 A G T < 5S+ 0 0 44 -3,-1.8 4,-0.2 -4,-0.3 -3,-0.2 0.725 84.3 116.3 72.8 26.1 -10.5 32.5 -10.5 91 94 A L >< + 0 0 0 -5,-2.4 4,-2.5 -6,-0.2 5,-0.2 0.392 36.5 97.3-105.4 -1.9 -12.1 32.2 -7.1 92 95 A R H > S+ 0 0 98 -6,-0.5 4,-2.5 1,-0.2 5,-0.2 0.921 85.4 46.1 -61.5 -46.5 -9.1 32.3 -4.8 93 96 A K H > S+ 0 0 132 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.898 114.0 49.3 -64.1 -40.1 -9.2 36.0 -3.9 94 97 A A H > S+ 0 0 21 -4,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.921 111.6 47.8 -66.6 -42.5 -12.9 35.9 -3.2 95 98 A V H X S+ 0 0 0 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.949 111.9 50.8 -62.8 -46.4 -12.7 32.8 -1.0 96 99 A M H >< S+ 0 0 75 -4,-2.5 3,-0.6 1,-0.2 4,-0.2 0.909 109.0 51.4 -56.4 -44.3 -9.8 34.4 1.0 97 100 A K H >< S+ 0 0 144 -4,-2.3 3,-0.8 1,-0.2 -1,-0.2 0.864 107.2 53.1 -63.6 -36.8 -11.7 37.6 1.5 98 101 A A H 3< S+ 0 0 25 -4,-1.8 -1,-0.2 1,-0.2 101,-0.2 0.747 107.8 51.4 -71.6 -21.2 -14.8 35.7 2.9 99 102 A I T << S+ 0 0 12 -4,-1.2 248,-0.3 -3,-0.6 -1,-0.2 0.261 78.4 113.8-107.6 15.0 -12.7 33.8 5.5 100 103 A T X - 0 0 58 -3,-0.8 3,-1.1 -4,-0.2 244,-0.1 -0.619 66.8-135.0 -76.9 144.2 -10.8 36.6 7.2 101 104 A P T 3 S+ 0 0 17 0, 0.0 6,-0.4 0, 0.0 5,-0.1 0.644 95.9 80.4 -71.7 -9.7 -11.7 37.3 10.9 102 105 A K T 3 + 0 0 83 4,-0.1 3,-0.1 3,-0.1 -3,-0.0 0.537 60.0 123.5 -76.7 -8.0 -11.8 41.0 10.0 103 106 A A S X S- 0 0 42 -3,-1.1 3,-2.0 1,-0.1 4,-0.5 -0.288 78.9 -89.2 -52.2 131.7 -15.4 40.8 8.5 104 107 A P T 3 S+ 0 0 139 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.152 107.4 4.5 -45.4 132.0 -17.7 43.3 10.3 105 108 A G T 3> S+ 0 0 58 -3,-0.1 4,-1.7 1,-0.1 5,-0.1 0.297 99.4 107.7 80.3 -7.8 -19.5 41.8 13.4 106 109 A L H <> S+ 0 0 8 -3,-2.0 4,-2.4 2,-0.2 5,-0.1 0.934 77.7 45.7 -73.4 -49.3 -17.6 38.5 13.2 107 110 A E H > S+ 0 0 68 -4,-0.5 4,-2.4 -6,-0.4 -1,-0.2 0.887 114.0 49.8 -62.3 -38.0 -15.4 38.8 16.2 108 111 A Q H > S+ 0 0 95 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.871 109.7 52.5 -66.8 -35.9 -18.3 40.1 18.3 109 112 A F H X S+ 0 0 48 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.918 109.3 49.2 -61.7 -43.7 -20.3 37.1 17.1 110 113 A L H X S+ 0 0 1 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.925 113.5 46.0 -60.8 -46.9 -17.4 34.8 18.2 111 114 A R H X S+ 0 0 80 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.933 113.3 48.7 -65.8 -45.2 -17.2 36.5 21.6 112 115 A D H X S+ 0 0 81 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.900 113.7 47.4 -59.1 -42.5 -21.0 36.5 22.1 113 116 A T H X S+ 0 0 26 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22.9 133 136 A D T 3<5S+ 0 0 84 -4,-2.1 -1,-0.2 3,-0.1 -3,-0.2 0.286 134.1 10.2-116.3 12.6 -20.0 21.6 24.8 134 137 A F T <>5S+ 0 0 0 -3,-0.7 4,-2.3 -4,-0.2 5,-0.2 0.339 122.0 39.7-143.8 -70.0 -17.6 24.5 24.1 135 138 A A H > S+ 0 0 40 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.873 111.4 52.2 -57.2 -35.4 -19.9 24.2 19.1 138 141 A L H X S+ 0 0 1 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.922 111.5 46.0 -63.6 -44.8 -17.8 27.4 18.9 139 142 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.914 114.1 48.8 -60.2 -43.9 -16.1 26.2 15.8 140 143 A T H X S+ 0 0 14 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.933 112.2 47.4 -64.9 -47.7 -19.4 25.1 14.2 141 144 A A H X S+ 0 0 7 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.916 111.2 52.7 -60.9 -45.0 -21.2 28.4 15.0 142 145 A L H X S+ 0 0 0 -4,-2.2 4,-2.7 -5,-0.2 -1,-0.2 0.924 110.0 46.9 -54.8 -47.8 -18.2 30.3 13.6 143 146 A H H X S+ 0 0 9 -4,-2.2 4,-2.4 2,-0.2 6,-0.2 0.833 107.8 54.4 -74.7 -28.4 -18.2 28.4 10.3 144 147 A C H X>S+ 0 0 0 -4,-2.1 5,-1.9 2,-0.2 4,-1.4 0.946 112.9 45.1 -63.6 -46.3 -22.0 28.7 9.8 145 148 A K H <5S+ 0 0 60 -4,-2.1 3,-0.3 2,-0.2 -2,-0.2 0.937 113.4 49.3 -60.6 -45.8 -21.5 32.5 10.2 146 149 A V H <5S+ 0 0 11 -4,-2.7 53,-2.7 1,-0.2 -1,-0.2 0.903 115.7 43.8 -62.5 -39.9 -18.5 32.6 7.9 147 150 A L H <5S- 0 0 1 -4,-2.4 53,-2.3 51,-0.3 54,-0.5 0.683 109.3-123.0 -76.5 -20.2 -20.3 30.5 5.2 148 151 A G T <5 + 0 0 11 -4,-1.4 49,-0.3 -3,-0.3 -3,-0.2 0.658 66.1 133.7 83.9 17.7 -23.6 32.6 5.5 149 152 A I < - 0 0 8 -5,-1.9 -1,-0.3 -6,-0.2 -2,-0.1 -0.660 65.3 -81.5-104.4 157.8 -25.7 29.5 6.4 150 153 A P > - 0 0 49 0, 0.0 3,-1.7 0, 0.0 4,-0.4 -0.261 30.2-134.1 -58.0 136.6 -28.3 29.0 9.1 151 154 A Q G > S+ 0 0 80 1,-0.3 3,-1.6 2,-0.2 -7,-0.1 0.853 105.1 63.4 -55.6 -36.7 -26.9 28.2 12.6 152 155 A E G 3 S+ 0 0 172 1,-0.3 4,-0.3 2,-0.2 -1,-0.3 0.658 96.1 59.0 -69.3 -12.3 -29.4 25.4 12.9 153 156 A D G <> S+ 0 0 37 -3,-1.7 4,-1.6 1,-0.1 -1,-0.3 0.598 86.6 83.2 -85.4 -11.6 -27.8 23.6 9.9 154 157 A G H <> S+ 0 0 0 -3,-1.6 4,-2.9 -4,-0.4 5,-0.2 0.897 81.3 55.3 -61.6 -51.7 -24.5 23.4 11.7 155 158 A P H > S+ 0 0 86 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.888 108.5 47.2 -52.2 -46.3 -25.0 20.3 13.9 156 159 A K H > S+ 0 0 78 -4,-0.3 4,-0.7 2,-0.2 -2,-0.2 0.922 114.2 46.8 -65.4 -42.4 -25.9 18.0 11.0 157 160 A L H >< S+ 0 0 6 -4,-1.6 3,-1.0 1,-0.2 4,-0.4 0.914 111.8 53.3 -61.3 -42.5 -23.0 19.2 8.9 158 161 A F H >< S+ 0 0 51 -4,-2.9 3,-2.0 1,-0.2 4,-0.4 0.874 98.4 63.8 -56.5 -40.0 -20.8 18.7 12.0 159 162 A R H 3< S+ 0 0 64 -4,-2.0 3,-0.4 1,-0.3 -1,-0.2 0.694 92.8 63.2 -65.3 -21.6 -21.9 15.1 12.5 160 163 A S T XX S+ 0 0 6 -3,-1.0 4,-2.7 -4,-0.7 3,-1.3 0.737 88.7 74.9 -64.9 -24.8 -20.3 14.1 9.1 161 164 A L H <> S+ 0 0 9 -3,-2.0 4,-2.0 -4,-0.4 -1,-0.2 0.774 77.5 65.7 -74.4 -27.9 -16.9 15.0 10.5 162 165 A S H 34 S+ 0 0 53 -3,-0.4 -1,-0.3 -4,-0.4 -2,-0.1 0.704 120.1 27.9 -64.8 -17.6 -16.2 12.1 12.8 163 166 A I H X4 S+ 0 0 38 -3,-1.3 3,-1.9 -4,-0.2 -2,-0.2 0.724 114.8 60.5-106.5 -40.8 -16.2 10.0 9.6 164 167 A A H 3< S+ 0 0 28 -4,-2.7 -3,-0.2 1,-0.3 -2,-0.2 0.845 110.0 43.9 -60.4 -34.0 -15.1 12.5 7.0 165 168 A F T 3< S+ 0 0 31 -4,-2.0 217,-3.0 -5,-0.2 -1,-0.3 0.158 85.0 130.7-101.4 21.5 -11.8 13.1 8.8 166 169 A M B < -H 381 0C 66 -3,-1.9 2,-0.6 215,-0.2 215,-0.3 -0.350 54.0-141.6 -64.7 153.3 -11.0 9.5 9.5 167 170 A S + 0 0 5 213,-2.4 2,-0.3 212,-0.1 -94,-0.1 -0.910 40.1 168.9-118.3 91.9 -7.6 8.2 8.7 168 171 A S - 0 0 28 -2,-0.6 -96,-3.0 -96,-0.3 -133,-0.1 -0.776 46.9-138.1-114.7 148.4 -8.5 4.7 7.4 169 172 A A S S+ 0 0 29 -2,-0.3 -1,-0.1 -98,-0.2 -100,-0.1 0.784 92.9 37.5 -69.8 -27.7 -6.7 1.9 5.6 170 173 A D S S- 0 0 110 -98,-0.1 -98,-0.2 1,-0.1 -2,-0.1 -0.855 99.7 -82.2-127.2 154.8 -9.8 1.3 3.4 171 174 A P - 0 0 106 0, 0.0 -97,-0.1 0, 0.0 -1,-0.1 -0.217 43.7-133.1 -52.7 148.5 -12.5 3.4 1.7 172 175 A I >> - 0 0 26 -99,-0.4 4,-1.1 1,-0.2 3,-1.0 -0.920 9.4-158.3-115.3 108.4 -15.3 4.3 4.1 173 176 A P H >> S+ 0 0 105 0, 0.0 4,-1.7 0, 0.0 3,-0.5 0.896 93.5 55.0 -55.5 -39.2 -18.9 3.8 2.8 174 177 A A H 3> S+ 0 0 33 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.813 99.4 63.0 -63.2 -30.2 -20.4 6.3 5.3 175 178 A A H <> S+ 0 0 5 -3,-1.0 4,-2.4 1,-0.2 -1,-0.2 0.911 104.7 45.5 -61.9 -41.0 -18.0 9.0 4.0 176 179 A K H X S+ 0 0 42 -4,-2.2 4,-0.8 1,-0.2 3,-0.5 0.883 107.2 55.5 -63.2 -38.6 -29.4 23.9 -2.4 189 192 A I H >< S+ 0 0 6 -4,-2.2 3,-1.0 1,-0.2 6,-0.3 0.909 103.6 54.2 -60.0 -40.5 -27.7 26.8 -0.5 190 193 A L H 3< S+ 0 0 6 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.767 111.9 45.0 -65.8 -26.2 -26.4 28.2 -3.8 191 194 A E H << S+ 0 0 88 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.509 90.4 102.7 -90.8 -9.2 -30.0 28.2 -5.1 192 195 A N X< - 0 0 50 -3,-1.0 3,-1.9 -4,-0.8 12,-0.1 -0.667 59.5-157.0 -84.8 113.0 -31.5 29.7 -2.0 193 196 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.712 89.4 66.1 -66.1 -18.4 -32.3 33.4 -2.4 194 197 A N T 3 S+ 0 0 134 1,-0.1 2,-1.1 2,-0.1 3,-0.2 0.643 81.7 86.4 -69.8 -17.4 -32.1 34.0 1.4 195 198 A I < + 0 0 13 -3,-1.9 -1,-0.1 -6,-0.3 -46,-0.1 -0.733 45.2 134.0 -94.0 97.7 -28.4 33.2 1.4 196 199 A T + 0 0 79 -2,-1.1 2,-0.2 -48,-0.2 -1,-0.2 0.434 51.1 64.7-122.8 -5.3 -26.7 36.5 0.6 197 200 A T S > S+ 0 0 86 -49,-0.3 4,-1.7 -3,-0.2 3,-0.2 -0.668 82.2 18.6-120.4 171.1 -23.9 36.8 3.1 198 201 A G H > S- 0 0 29 -2,-0.2 4,-2.1 2,-0.2 -51,-0.3 -0.016 109.9 -39.2 66.5-167.4 -20.6 35.0 3.9 199 202 A L H > S+ 0 0 1 -53,-2.7 4,-2.7 -101,-0.2 5,-0.2 0.906 139.9 47.1 -61.1 -45.0 -18.7 32.7 1.7 200 203 A M H > S+ 0 0 0 -53,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.861 110.0 53.6 -71.2 -30.9 -21.8 31.0 0.2 201 204 A G H X S+ 0 0 1 -4,-1.7 4,-1.3 -54,-0.5 -1,-0.2 0.908 112.4 44.9 -64.8 -40.9 -23.5 34.3 -0.4 202 205 A E H X S+ 0 0 58 -4,-2.1 4,-2.7 2,-0.2 3,-0.3 0.927 112.7 49.4 -69.5 -46.5 -20.5 35.5 -2.4 203 206 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.879 107.9 57.0 -59.0 -36.1 -20.1 32.2 -4.3 204 207 A S H X S+ 0 0 24 -4,-2.0 4,-0.6 -5,-0.2 -1,-0.2 0.874 109.7 43.7 -61.1 -40.1 -23.8 32.5 -5.1 205 208 A R H >< S+ 0 0 117 -4,-1.3 3,-1.4 -3,-0.3 4,-0.4 0.938 112.9 50.5 -70.7 -45.5 -23.3 35.9 -6.7 206 209 A L H >< S+ 0 0 16 -4,-2.7 3,-1.8 1,-0.3 6,-0.3 0.895 101.2 64.7 -64.3 -35.4 -20.2 34.9 -8.6 207 210 A R H 3< S+ 0 0 39 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.785 107.2 41.5 -53.7 -32.2 -22.0 31.8 -9.9 208 211 A K T << S+ 0 0 154 -3,-1.4 -1,-0.3 -4,-0.6 -2,-0.2 0.332 92.6 102.8-101.9 5.9 -24.4 34.2 -11.8 209 212 A D S X S- 0 0 72 -3,-1.8 3,-2.6 -4,-0.4 4,-0.2 -0.730 77.6-128.2 -88.7 134.7 -21.7 36.6 -13.0 210 213 A P G > S+ 0 0 103 0, 0.0 3,-1.2 0, 0.0 4,-0.2 0.793 106.3 67.3 -54.4 -28.3 -20.6 36.2 -16.6 211 214 A A G 3 S+ 0 0 74 1,-0.2 3,-0.1 2,-0.1 -4,-0.1 0.620 110.9 34.3 -68.1 -10.1 -17.0 35.9 -15.6 212 215 A Y G X S+ 0 0 48 -3,-2.6 3,-1.9 -6,-0.3 -1,-0.2 0.147 78.1 119.0-128.5 17.6 -17.8 32.6 -13.9 213 216 A S T < S+ 0 0 86 -3,-1.2 -2,-0.1 1,-0.3 -1,-0.1 0.734 79.7 47.3 -59.9 -25.9 -20.4 31.1 -16.2 214 217 A H T 3 S+ 0 0 185 -4,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.223 84.1 108.7-105.1 18.7 -18.3 28.0 -17.0 215 218 A V S < S- 0 0 21 -3,-1.9 -3,-0.1 -8,-0.1 2,-0.1 -0.786 77.1-112.4 -86.8 132.4 -17.3 27.3 -13.4 216 219 A S > - 0 0 61 -2,-0.4 4,-1.8 1,-0.1 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