==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 10-JAN-13 4IPW . COMPND 2 MOLECULE: CYTOCHROME P450 121; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.FONVIELLE,M.H.LEDU,O.LEQUIN,A.LECOQ,M.JACQUET,R.THAI,S.DUB . 394 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17762.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 263 66.8 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 . 15 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 12.9 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 0 160 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 152.3 -13.3 -10.1 -13.8 2 4 A T - 0 0 143 3,-0.0 2,-0.2 0, 0.0 3,-0.1 -0.907 360.0-116.0-127.6 156.6 -11.2 -6.9 -13.8 3 5 A V - 0 0 112 -2,-0.3 3,-0.1 1,-0.1 0, 0.0 -0.486 48.8 -77.7 -85.4 161.8 -8.9 -5.2 -11.1 4 6 A L - 0 0 50 -2,-0.2 29,-0.1 1,-0.1 -1,-0.1 -0.282 65.0 -84.0 -56.4 139.3 -9.7 -1.8 -9.6 5 7 A L - 0 0 57 26,-0.3 28,-2.4 27,-0.1 2,-0.3 -0.186 51.1-142.1 -49.0 130.1 -8.7 1.1 -11.9 6 8 A E B -a 33 0A 108 26,-0.2 28,-0.2 -3,-0.1 -1,-0.1 -0.718 16.1-106.2-101.3 146.8 -5.0 2.0 -11.6 7 9 A V S S+ 0 0 16 26,-2.4 28,-0.2 -2,-0.3 2,-0.1 -0.909 86.3 44.2-117.2 150.9 -3.3 5.4 -11.6 8 10 A P - 0 0 61 0, 0.0 3,-0.1 0, 0.0 272,-0.1 0.563 64.6-159.5 -78.3 163.5 -1.6 7.0 -13.4 9 11 A F - 0 0 57 1,-0.3 2,-0.3 -2,-0.1 -3,-0.1 0.898 68.3 -11.7 -75.4 -44.6 -3.4 6.5 -16.7 10 12 A S - 0 0 39 269,-0.2 -1,-0.3 2,-0.1 370,-0.0 -0.943 44.6-142.3-158.8 141.2 -0.6 7.4 -19.1 11 13 A A + 0 0 29 -2,-0.3 2,-0.2 -3,-0.1 375,-0.1 0.491 69.1 116.1 -79.8 -6.6 2.9 9.0 -19.0 12 14 A R - 0 0 51 1,-0.1 3,-0.2 366,-0.1 -2,-0.1 -0.499 44.2-172.4 -68.3 130.5 2.2 10.8 -22.3 13 15 A G S S+ 0 0 7 -2,-0.2 263,-0.4 1,-0.1 -1,-0.1 0.193 72.3 72.6-104.8 12.9 2.1 14.6 -21.9 14 16 A D S S+ 0 0 43 1,-0.2 2,-0.3 261,-0.1 -1,-0.1 0.368 103.1 28.7-105.3 -3.3 0.9 15.5 -25.4 15 17 A R S S- 0 0 145 -3,-0.2 -1,-0.2 261,-0.1 -3,-0.0 -0.978 72.7-126.1-155.1 145.2 -2.7 14.3 -25.0 16 18 A I - 0 0 46 -2,-0.3 -3,-0.1 -3,-0.1 2,-0.0 -0.824 38.3-112.5 -90.9 132.9 -5.2 13.9 -22.2 17 19 A P >> - 0 0 34 0, 0.0 3,-1.7 0, 0.0 4,-0.6 -0.392 15.1-127.7 -63.5 142.6 -6.8 10.4 -21.9 18 20 A D H 3> S+ 0 0 132 1,-0.3 4,-1.7 2,-0.2 3,-0.4 0.795 105.5 74.0 -57.3 -27.9 -10.5 10.2 -22.8 19 21 A A H 3> S+ 0 0 28 1,-0.2 4,-2.8 2,-0.2 -1,-0.3 0.761 85.1 63.7 -56.0 -33.6 -10.8 8.4 -19.3 20 22 A V H <> S+ 0 0 1 -3,-1.7 4,-2.7 2,-0.2 -1,-0.2 0.961 106.0 41.5 -61.1 -50.1 -10.4 11.8 -17.5 21 23 A A H X S+ 0 0 47 -4,-0.6 4,-2.3 -3,-0.4 5,-0.2 0.861 113.9 54.5 -64.3 -34.3 -13.6 13.3 -19.0 22 24 A E H X S+ 0 0 102 -4,-1.7 4,-2.6 2,-0.2 5,-0.3 0.953 112.3 42.6 -63.1 -48.0 -15.5 9.9 -18.5 23 25 A L H X S+ 0 0 15 -4,-2.8 4,-3.1 1,-0.2 -2,-0.2 0.914 113.6 52.9 -64.0 -42.1 -14.5 9.9 -14.7 24 26 A R H < S+ 0 0 23 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.902 114.8 40.2 -62.6 -40.6 -15.3 13.6 -14.3 25 27 A T H < S+ 0 0 121 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.910 129.0 28.3 -71.6 -45.6 -18.8 13.2 -15.8 26 28 A R H < S+ 0 0 191 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.781 138.8 3.8 -90.2 -35.2 -19.7 9.9 -14.1 27 29 A E < - 0 0 83 -4,-3.1 -1,-0.2 -5,-0.3 -2,-0.2 -0.513 57.3-179.7-157.2 74.0 -17.8 9.7 -10.8 28 30 A P S S+ 0 0 35 0, 0.0 16,-2.6 0, 0.0 17,-0.6 0.578 85.4 38.2 -63.6 -9.4 -15.7 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 -0.944 84.2 148.0-133.5 120.8 -14.5 11.3 -6.9 30 32 A R E - B 0 42A 48 12,-1.8 12,-3.4 -2,-0.4 2,-0.2 -0.985 47.1 -93.3-152.1 158.7 -13.8 7.5 -7.2 31 33 A K E + B 0 41A 48 -2,-0.3 2,-0.3 10,-0.2 -26,-0.3 -0.523 43.5 168.0 -79.1 141.3 -11.6 4.8 -5.8 32 34 A V E - B 0 40A 0 8,-2.6 8,-2.3 -2,-0.2 2,-0.4 -0.894 32.1-119.4-139.7 167.3 -8.3 3.9 -7.6 33 35 A R E -aB 6 39A 76 -28,-2.4 -26,-2.4 -2,-0.3 6,-0.2 -0.947 26.5-146.9-113.7 133.6 -5.2 1.8 -6.8 34 36 A T > - 0 0 6 4,-2.8 3,-2.1 -2,-0.4 38,-0.1 -0.371 35.2 -92.4 -90.1 176.2 -1.8 3.5 -6.8 35 37 A I T 3 S+ 0 0 59 36,-0.5 135,-0.1 1,-0.3 37,-0.1 0.688 124.3 58.8 -64.3 -18.8 1.6 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 0.562 119.3-107.6 -84.6 -6.7 2.2 0.9 -4.2 37 39 A G S < S+ 0 0 38 -3,-2.1 -2,-0.1 1,-0.4 2,-0.1 0.263 78.1 131.4 96.6 -7.8 -0.9 -1.2 -4.1 38 40 A A - 0 0 20 32,-0.5 -4,-2.8 -5,-0.1 -1,-0.4 -0.398 56.5-122.9 -74.7 156.7 -2.8 1.3 -1.8 39 41 A E E +B 33 0A 92 -6,-0.2 263,-0.5 -3,-0.1 2,-0.3 -0.665 35.9 171.8 -94.1 153.4 -6.3 2.4 -2.6 40 42 A A E -B 32 0A 1 -8,-2.3 -8,-2.6 -2,-0.3 2,-0.6 -0.973 36.3-105.5-151.6 165.5 -7.0 6.2 -2.9 41 43 A W E -Bc 31 303A 36 261,-2.8 263,-3.2 -2,-0.3 2,-0.6 -0.880 29.4-152.9 -99.3 120.5 -9.7 8.6 -3.9 42 44 A L E -Bc 30 304A 4 -12,-3.4 -12,-1.8 -2,-0.6 2,-0.5 -0.835 8.2-161.5 -96.1 122.2 -9.1 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 -0.909 19.0 164.4-106.3 126.3 -10.8 13.7 -7.6 44 46 A S + 0 0 0 -16,-2.6 2,-0.3 -2,-0.5 -20,-0.1 0.337 41.0 87.6-131.7 4.4 -11.3 15.0 -11.1 45 47 A S S > S- 0 0 13 -17,-0.6 4,-2.7 1,-0.1 265,-0.3 -0.830 74.1-124.8-103.6 153.8 -13.8 17.9 -11.3 46 48 A Y H > S+ 0 0 22 263,-0.4 4,-2.5 -2,-0.3 5,-0.2 0.924 110.4 52.2 -58.0 -45.5 -12.8 21.6 -10.8 47 49 A A H > S+ 0 0 64 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.919 115.4 38.9 -60.9 -44.6 -15.3 22.0 -7.9 48 50 A L H > S+ 0 0 20 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.859 113.2 54.5 -77.6 -33.4 -14.1 19.0 -5.9 49 51 A C H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.933 111.2 46.7 -61.0 -47.5 -10.4 19.5 -6.6 50 52 A T H X S+ 0 0 16 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.916 109.7 54.6 -61.1 -40.1 -10.7 23.1 -5.2 51 53 A Q H < S+ 0 0 67 -4,-1.8 4,-0.5 -5,-0.2 -2,-0.2 0.937 111.2 43.9 -61.1 -46.0 -12.7 21.8 -2.2 52 54 A V H >< S+ 0 0 0 -4,-2.4 3,-1.3 1,-0.2 6,-0.3 0.945 114.4 48.4 -65.1 -45.5 -9.9 19.4 -1.3 53 55 A L H 3< S+ 0 0 8 -4,-2.3 287,-0.5 1,-0.3 288,-0.3 0.765 112.7 49.7 -67.8 -23.8 -7.0 21.8 -1.8 54 56 A E T 3< S+ 0 0 110 -4,-2.0 2,-0.7 -5,-0.2 -1,-0.3 0.415 94.1 81.7 -94.1 1.2 -8.8 24.5 0.2 55 57 A D X - 0 0 31 -3,-1.3 3,-2.4 -4,-0.5 -1,-0.1 -0.917 63.1-160.8-110.8 107.3 -9.6 22.3 3.3 56 58 A R T 3 S+ 0 0 170 -2,-0.7 -1,-0.1 1,-0.3 4,-0.1 0.644 84.7 78.5 -61.8 -13.6 -6.5 22.0 5.5 57 59 A R T 3 S+ 0 0 117 1,-0.1 230,-2.0 2,-0.1 2,-0.9 0.703 80.6 73.7 -70.2 -14.3 -8.0 18.9 7.1 58 60 A F E < S-D 286 0A 4 -3,-2.4 2,-0.4 -6,-0.3 228,-0.2 -0.883 89.5-159.0 -94.8 101.1 -6.7 17.2 3.9 59 61 A S E -D 285 0A 21 226,-2.6 226,-2.5 -2,-0.9 4,-0.3 -0.736 35.6-166.4 -97.2 136.1 -3.1 17.3 4.9 60 62 A M S > S+ 0 0 46 -2,-0.4 3,-1.9 224,-0.2 4,-0.4 0.939 95.1 53.9 -75.2 -51.2 0.2 17.2 2.9 61 63 A K G > S+ 0 0 112 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.888 102.6 57.8 -49.9 -43.3 2.4 16.6 6.1 62 64 A E G > S+ 0 0 76 1,-0.3 3,-1.8 223,-0.2 -1,-0.3 0.653 85.4 77.5 -69.5 -12.6 0.3 13.6 7.2 63 65 A T G < S+ 0 0 12 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.732 91.2 58.0 -63.7 -20.5 0.9 11.7 3.9 64 66 A A G < S+ 0 0 21 -3,-1.8 -1,-0.3 -4,-0.4 -2,-0.2 0.447 78.7 124.9 -87.5 0.6 4.4 10.9 5.4 65 67 A A S X S- 0 0 36 -3,-1.8 3,-1.9 1,-0.1 -3,-0.0 -0.328 73.5-104.4 -62.4 137.3 2.8 9.2 8.5 66 68 A A T 3 S+ 0 0 109 1,-0.2 -1,-0.1 -2,-0.0 -2,-0.1 -0.336 105.4 19.7 -61.8 137.9 4.1 5.7 9.0 67 69 A G T 3 S+ 0 0 88 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.420 90.5 136.7 84.9 -2.9 1.4 3.1 7.8 68 70 A A < - 0 0 18 -3,-1.9 -1,-0.3 1,-0.1 2,-0.2 -0.446 67.9 -97.5 -71.4 154.3 -0.5 5.5 5.6 69 71 A P - 0 0 37 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.512 52.3-145.3 -65.4 133.8 -1.8 4.5 2.2 70 72 A R - 0 0 57 -2,-0.2 -34,-0.5 1,-0.1 -32,-0.5 -0.878 30.8-158.2-114.9 141.8 0.9 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 0.895 86.3 -28.7 -69.3 -45.6 0.8 7.3 -3.7 72 74 A N S S- 0 0 18 -37,-0.1 -1,-0.3 -38,-0.1 2,-0.2 -0.918 82.3 -70.3-159.7 175.2 4.6 6.5 -4.0 73 75 A A - 0 0 9 96,-2.9 96,-0.4 -2,-0.3 98,-0.1 -0.546 53.9-103.3 -80.2 145.3 7.6 6.0 -1.9 74 76 A L - 0 0 54 -2,-0.2 99,-0.4 1,-0.1 -1,-0.1 -0.432 28.1-174.3 -63.3 142.0 9.3 9.1 -0.2 75 77 A T S S+ 0 0 23 90,-0.1 -1,-0.1 97,-0.1 105,-0.1 0.322 73.2 51.5-112.9 3.1 12.5 10.3 -1.9 76 78 A V S S- 0 0 43 104,-0.0 5,-0.1 1,-0.0 101,-0.1 -0.879 104.8 -80.6-128.4 163.7 13.1 12.9 0.8 77 79 A P >> - 0 0 34 0, 0.0 3,-1.7 0, 0.0 4,-0.6 -0.329 48.3-111.8 -60.1 149.6 13.3 12.6 4.7 78 80 A P G >4 S+ 0 0 74 0, 0.0 3,-1.3 0, 0.0 4,-0.3 0.828 115.6 60.9 -58.7 -30.3 9.7 12.5 6.1 79 81 A E G >4 S+ 0 0 122 1,-0.2 3,-1.5 2,-0.2 7,-0.2 0.808 94.8 63.8 -65.9 -25.0 10.1 15.9 7.8 80 82 A V G X4 S+ 0 0 15 -3,-1.7 3,-2.1 1,-0.3 -1,-0.2 0.698 84.1 73.8 -73.1 -15.5 10.7 17.5 4.4 81 83 A V G << S+ 0 0 24 -3,-1.3 -1,-0.3 -4,-0.6 3,-0.2 0.795 99.3 47.8 -67.4 -19.5 7.2 16.6 3.4 82 84 A N G <> S+ 0 0 35 -3,-1.5 4,-2.7 -4,-0.3 -1,-0.3 0.010 80.1 134.5-101.1 27.7 6.3 19.5 5.8 83 85 A N H <> + 0 0 22 -3,-2.1 4,-2.4 1,-0.2 5,-0.2 0.865 70.0 41.3 -48.6 -55.9 9.0 21.8 4.1 84 86 A M H > S+ 0 0 47 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.895 114.4 53.1 -65.5 -34.8 7.0 25.0 3.7 85 87 A G H > S+ 0 0 23 -3,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.899 109.9 48.9 -61.9 -41.5 5.5 24.6 7.2 86 88 A N H X S+ 0 0 43 -4,-2.7 4,-1.5 2,-0.2 -2,-0.2 0.910 111.7 49.1 -64.3 -42.1 9.0 24.2 8.6 87 89 A I H <>S+ 0 0 0 -4,-2.4 5,-2.4 -5,-0.2 6,-0.5 0.939 113.3 46.8 -61.4 -46.8 10.1 27.3 6.7 88 90 A A H ><5S+ 0 0 45 -4,-2.8 3,-1.7 1,-0.2 -2,-0.2 0.919 110.9 51.5 -62.4 -44.2 7.1 29.3 8.0 89 91 A D H 3<5S+ 0 0 136 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.780 106.6 55.3 -62.1 -30.5 7.7 28.1 11.6 90 92 A A T 3<5S- 0 0 19 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.469 116.7-116.1 -79.9 -5.8 11.3 29.3 11.3 91 93 A G T < 5S+ 0 0 45 -3,-1.7 4,-0.3 -4,-0.3 -3,-0.2 0.696 85.3 116.9 73.8 25.7 10.1 32.8 10.4 92 94 A L >< + 0 0 0 -5,-2.4 4,-2.5 -6,-0.2 -4,-0.2 0.472 36.0 96.4-104.9 -0.4 11.7 32.4 6.9 93 95 A R H > S+ 0 0 132 -6,-0.5 4,-2.5 1,-0.2 5,-0.2 0.914 85.8 46.4 -59.7 -48.7 8.7 32.5 4.6 94 96 A K H > S+ 0 0 186 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.910 113.8 48.7 -61.1 -44.4 9.0 36.2 3.7 95 97 A A H > S+ 0 0 22 -4,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.910 111.3 49.6 -64.5 -38.6 12.7 36.0 3.1 96 98 A V H X S+ 0 0 2 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.941 111.9 48.5 -65.9 -44.6 12.3 33.0 0.8 97 99 A M H < S+ 0 0 52 -4,-2.5 3,-0.5 1,-0.2 4,-0.4 0.899 110.0 51.5 -60.0 -44.3 9.5 34.7 -1.2 98 100 A K H >< S+ 0 0 172 -4,-2.4 3,-0.7 1,-0.2 -1,-0.2 0.850 108.4 52.0 -61.0 -38.0 11.5 37.9 -1.7 99 101 A A H 3< S+ 0 0 23 -4,-1.7 -1,-0.2 1,-0.2 101,-0.2 0.773 109.9 48.5 -72.6 -24.2 14.5 35.9 -3.0 100 102 A I T 3< S+ 0 0 11 -4,-1.2 248,-0.2 -3,-0.5 -1,-0.2 0.309 79.7 117.5-102.8 10.7 12.5 34.0 -5.6 101 103 A T X - 0 0 48 -3,-0.7 3,-1.2 -4,-0.4 244,-0.1 -0.523 64.3-137.8 -72.8 143.1 10.6 36.8 -7.3 102 104 A P T 3 S+ 0 0 7 0, 0.0 6,-0.4 0, 0.0 -1,-0.1 0.624 95.0 79.3 -75.9 -8.5 11.4 37.4 -11.0 103 105 A K T 3 + 0 0 162 4,-0.1 3,-0.1 5,-0.1 -3,-0.0 0.463 61.9 125.6 -75.9 -6.2 11.4 41.2 -10.3 104 106 A A S X> S- 0 0 38 -3,-1.2 3,-2.1 1,-0.1 4,-0.5 -0.247 79.2 -83.8 -53.8 135.4 15.0 41.1 -8.8 105 107 A P T 34 S- 0 0 138 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.217 109.6 -2.8 -50.2 128.0 17.4 43.6 -10.5 106 108 A G T 3> S+ 0 0 51 -3,-0.1 4,-2.1 1,-0.1 5,-0.1 0.350 98.9 112.9 73.1 -1.2 18.8 42.1 -13.7 107 109 A L H <> S+ 0 0 8 -3,-2.1 4,-2.3 2,-0.2 5,-0.1 0.930 78.4 46.6 -67.9 -44.8 17.2 38.7 -13.3 108 110 A E H X S+ 0 0 35 -4,-0.5 4,-2.5 -6,-0.4 -1,-0.2 0.913 113.4 50.5 -64.2 -37.0 14.9 39.0 -16.3 109 111 A Q H > S+ 0 0 98 1,-0.2 4,-2.9 2,-0.2 -2,-0.2 0.890 108.9 51.5 -67.6 -36.0 17.9 40.3 -18.4 110 112 A F H X S+ 0 0 38 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.904 110.0 49.7 -65.0 -41.4 19.9 37.3 -17.2 111 113 A L H X S+ 0 0 1 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.929 113.6 45.5 -63.0 -46.6 17.0 35.0 -18.4 112 114 A R H X S+ 0 0 69 -4,-2.5 4,-2.7 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4,-1.8 2,-0.2 -1,-0.2 0.883 111.0 50.1 -66.8 -42.0 21.7 25.4 -31.3 123 125 A I H < S+ 0 0 64 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.915 111.2 49.3 -62.2 -42.8 21.6 27.5 -34.5 124 126 A T H < S+ 0 0 124 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.912 111.9 48.3 -61.8 -43.6 25.4 27.3 -34.9 125 127 A E H < S- 0 0 141 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.816 110.8-135.7 -66.5 -33.2 25.3 23.4 -34.3 126 128 A G < - 0 0 31 -4,-1.8 -2,-0.1 -5,-0.1 -1,-0.1 0.146 38.1 -13.5 89.3 154.9 22.5 23.1 -36.9 127 129 A A S S+ 0 0 58 -4,-0.1 266,-0.1 267,-0.1 2,-0.1 -0.307 98.4 56.7 -66.3 149.6 19.3 21.1 -36.9 128 130 A P + 0 0 97 0, 0.0 2,-0.3 0, 0.0 265,-0.2 0.517 69.2 177.9 -79.5 151.8 18.1 18.8 -35.2 129 131 A A E -F 392 0B 8 263,-2.1 263,-2.9 -2,-0.1 2,-0.8 -0.897 29.2-130.3-116.5 149.8 18.3 20.5 -31.8 130 132 A D E > -F 391 0B 24 -2,-0.3 4,-2.1 261,-0.2 5,-0.1 -0.879 17.1-167.1-102.5 104.2 17.0 18.9 -28.5 131 133 A L T 4>S+ 0 0 0 259,-2.6 5,-3.2 -2,-0.8 6,-0.2 0.618 82.9 48.0 -68.4 -15.8 14.8 21.6 -26.8 132 134 A R T >4>S+ 0 0 11 3,-0.2 5,-2.4 4,-0.2 3,-0.6 0.914 120.6 29.6 -84.8 -61.5 14.7 19.7 -23.5 133 135 A N T 345S+ 0 0 57 1,-0.2 -2,-0.2 4,-0.1 256,-0.1 0.774 132.5 33.9 -72.1 -25.3 18.3 18.8 -22.9 134 136 A D T 3<5S+ 0 0 79 -4,-2.1 -1,-0.2 3,-0.1 -3,-0.2 0.282 133.7 13.3-116.5 9.7 19.9 21.8 -24.7 135 137 A F T <>5S+ 0 0 0 -3,-0.6 4,-2.3 -4,-0.1 -3,-0.2 0.352 121.7 36.4-140.6 -76.0 17.3 24.5 -24.0 136 138 A A H > S+ 0 0 38 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.875 112.5 52.9 -64.2 -33.5 19.8 24.3 -18.9 139 141 A L H X S+ 0 0 1 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.937 112.1 45.2 -64.0 -44.5 17.7 27.6 -18.9 140 142 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.904 114.9 47.7 -60.4 -45.4 15.9 26.3 -15.7 141 143 A T H X S+ 0 0 13 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.928 112.9 47.5 -64.4 -45.7 19.2 25.2 -14.1 142 144 A A H X S+ 0 0 8 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.914 111.6 51.6 -61.7 -44.7 21.0 28.5 -14.9 143 145 A L H X S+ 0 0 0 -4,-2.3 4,-2.9 -5,-0.2 -1,-0.2 0.928 110.8 47.6 -56.6 -48.2 18.0 30.5 -13.6 144 146 A H H X S+ 0 0 10 -4,-2.4 4,-2.5 1,-0.2 6,-0.2 0.857 108.8 52.7 -70.0 -29.8 18.0 28.6 -10.3 145 147 A C H X>S+ 0 0 0 -4,-2.3 5,-1.8 2,-0.2 4,-1.5 0.928 113.2 46.0 -65.3 -43.3 21.8 28.9 -9.7 146 148 A K H <5S+ 0 0 102 -4,-2.1 3,-0.3 2,-0.2 -2,-0.2 0.946 113.4 47.9 -63.2 -47.6 21.3 32.7 -10.2 147 149 A V H <5S+ 0 0 7 -4,-2.9 53,-2.7 1,-0.2 -2,-0.2 0.877 116.3 45.0 -59.7 -41.6 18.2 32.8 -7.9 148 150 A L H <5S- 0 0 1 -4,-2.5 53,-2.4 51,-0.3 54,-0.5 0.710 108.3-125.1 -73.6 -24.7 20.1 30.8 -5.3 149 151 A G T <5 + 0 0 12 -4,-1.5 49,-0.3 -3,-0.3 -3,-0.2 0.646 65.1 134.0 85.9 19.1 23.4 32.8 -5.6 150 152 A I < - 0 0 9 -5,-1.8 -1,-0.3 -6,-0.2 -2,-0.1 -0.651 66.3 -79.7-103.1 158.7 25.4 29.7 -6.3 151 153 A P > - 0 0 46 0, 0.0 3,-1.5 0, 0.0 4,-0.4 -0.257 30.0-135.1 -58.7 137.3 28.1 29.2 -9.1 152 154 A Q G > S+ 0 0 84 1,-0.3 3,-1.5 2,-0.2 -7,-0.1 0.861 105.4 63.6 -56.5 -36.4 26.6 28.4 -12.5 153 155 A E G 3 S+ 0 0 167 1,-0.3 4,-0.3 2,-0.2 -1,-0.3 0.719 96.9 57.4 -64.5 -17.1 29.3 25.7 -12.9 154 156 A D G <> S+ 0 0 31 -3,-1.5 4,-1.5 1,-0.2 -1,-0.3 0.595 86.5 82.9 -87.3 -13.0 27.7 23.8 -9.9 155 157 A G H <> S+ 0 0 0 -3,-1.5 4,-3.1 -4,-0.4 5,-0.2 0.913 81.7 56.1 -59.4 -50.7 24.2 23.6 -11.6 156 158 A P H > S+ 0 0 60 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.905 108.9 46.2 -55.7 -42.1 24.8 20.5 -13.9 157 159 A K H > S+ 0 0 69 -4,-0.3 4,-0.5 2,-0.2 -2,-0.2 0.923 114.0 47.8 -67.7 -40.8 25.7 18.1 -11.0 158 160 A L H >< S+ 0 0 3 -4,-1.5 3,-1.3 1,-0.2 4,-0.4 0.920 111.6 53.7 -63.4 -39.3 22.8 19.3 -8.8 159 161 A F H >< S+ 0 0 48 -4,-3.1 3,-2.0 1,-0.2 4,-0.3 0.864 96.5 64.8 -60.0 -39.7 20.6 18.9 -11.9 160 162 A R H 3< S+ 0 0 169 -4,-2.0 3,-0.4 1,-0.3 -1,-0.2 0.662 91.5 64.9 -64.5 -13.4 21.7 15.2 -12.4 161 163 A S T XX S+ 0 0 1 -3,-1.3 4,-2.8 -4,-0.5 3,-1.4 0.732 87.4 76.1 -71.3 -22.4 20.1 14.3 -9.0 162 164 A L H <> S+ 0 0 8 -3,-2.0 4,-2.0 -4,-0.4 -1,-0.2 0.775 77.3 64.5 -70.1 -27.8 16.7 15.1 -10.5 163 165 A S H 34 S+ 0 0 51 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 0.650 120.9 27.8 -67.1 -15.5 16.0 12.1 -12.7 164 166 A I H X4 S+ 0 0 39 -3,-1.4 3,-2.0 -4,-0.2 -2,-0.2 0.718 114.9 60.1-107.5 -40.8 16.0 10.1 -9.4 165 167 A A H 3< S+ 0 0 27 -4,-2.8 -3,-0.2 1,-0.3 -2,-0.2 0.809 110.8 43.2 -63.4 -32.6 14.9 12.7 -6.8 166 168 A F T 3< S+ 0 0 31 -4,-2.0 217,-3.0 -5,-0.2 -1,-0.3 0.157 84.7 131.6-102.2 21.8 11.6 13.2 -8.7 167 169 A M B < -H 382 0C 65 -3,-2.0 2,-0.6 215,-0.2 215,-0.3 -0.345 52.6-144.2 -66.2 152.2 10.8 9.5 -9.4 168 170 A S + 0 0 3 213,-2.4 2,-0.3 212,-0.1 -94,-0.1 -0.872 39.5 169.6-118.4 83.9 7.3 8.3 -8.5 169 171 A S - 0 0 28 -2,-0.6 -96,-2.9 -96,-0.4 -133,-0.1 -0.737 47.0-137.2-105.0 151.5 8.3 4.8 -7.3 170 172 A A S S+ 0 0 37 -2,-0.3 -1,-0.1 -98,-0.2 -100,-0.1 0.775 93.0 36.2 -71.2 -28.7 6.4 2.0 -5.6 171 173 A D S S- 0 0 109 -98,-0.1 -98,-0.2 1,-0.1 -2,-0.1 -0.868 99.6 -79.9-128.0 156.6 9.5 1.4 -3.3 172 174 A P - 0 0 105 0, 0.0 -97,-0.1 0, 0.0 -1,-0.1 -0.208 42.9-133.8 -53.3 151.9 12.3 3.4 -1.6 173 175 A I >> - 0 0 28 -99,-0.4 3,-1.2 1,-0.2 4,-1.1 -0.902 9.2-159.2-117.1 106.9 15.2 4.4 -3.9 174 176 A P H >> S+ 0 0 108 0, 0.0 4,-1.7 0, 0.0 3,-0.6 0.911 94.1 53.8 -54.4 -42.3 18.7 3.9 -2.6 175 177 A A H 3> S+ 0 0 32 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.786 98.6 63.4 -62.0 -31.3 20.2 6.4 -5.1 176 178 A A H <> S+ 0 0 5 -3,-1.2 4,-2.4 2,-0.2 -1,-0.2 0.900 105.5 45.5 -62.7 -36.2 17.8 9.1 -3.9 177 179 A K H < S+ 0 0 5 -4,-2.0 3,-1.0 1,-0.2 6,-0.3 0.908 103.6 53.3 -61.5 -40.9 27.5 27.0 0.6 191 193 A L H 3< S+ 0 0 6 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.806 113.2 44.2 -63.7 -29.3 26.2 28.5 3.9 192 194 A E H 3< S+ 0 0 117 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.458 91.4 102.2 -90.7 -6.8 29.8 28.4 5.2 193 195 A N X< - 0 0 48 -3,-1.0 3,-1.9 -4,-0.6 12,-0.1 -0.718 61.0-154.5 -84.8 117.0 31.3 29.8 2.0 194 196 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.703 90.5 65.8 -65.7 -18.6 32.2 33.6 2.3 195 197 A N T 3 S+ 0 0 131 1,-0.1 2,-1.1 2,-0.0 3,-0.2 0.631 80.6 88.0 -75.5 -13.9 31.9 34.1 -1.4 196 198 A I < + 0 0 12 -3,-1.9 -1,-0.1 -6,-0.3 9,-0.1 -0.737 43.7 132.2 -93.7 96.3 28.1 33.4 -1.3 197 199 A T + 0 0 80 -2,-1.1 2,-0.2 -48,-0.2 -1,-0.2 0.351 51.1 66.7-125.3 1.1 26.5 36.7 -0.6 198 200 A T S > S+ 0 0 88 -49,-0.3 4,-1.9 -3,-0.2 3,-0.2 -0.752 82.9 12.9-121.3 172.0 23.7 37.0 -3.2 199 201 A G H > S- 0 0 32 -2,-0.2 4,-2.2 2,-0.2 -51,-0.3 -0.076 110.6 -36.0 63.6-164.8 20.4 35.3 -3.9 200 202 A L H > S+ 0 0 1 -53,-2.7 4,-2.7 -101,-0.2 5,-0.2 0.911 140.2 46.6 -60.2 -47.1 18.5 32.9 -1.6 201 203 A M H > S+ 0 0 0 -53,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.865 110.4 52.7 -69.5 -32.6 21.6 31.3 -0.2 202 204 A G H X S+ 0 0 1 -4,-1.9 4,-1.5 -54,-0.5 -1,-0.2 0.915 112.9 45.7 -63.4 -41.2 23.4 34.6 0.4 203 205 A E H X S+ 0 0 59 -4,-2.2 4,-2.7 2,-0.2 3,-0.2 0.933 113.0 48.0 -68.8 -43.3 20.3 35.8 2.4 204 206 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.877 108.1 57.1 -65.1 -33.1 19.9 32.5 4.3 205 207 A S H X S+ 0 0 23 -4,-2.2 4,-0.6 -5,-0.2 -1,-0.2 0.867 111.0 42.8 -64.1 -36.7 23.7 32.7 5.1 206 208 A R H >< S+ 0 0 124 -4,-1.5 3,-1.2 -3,-0.2 4,-0.4 0.927 113.1 50.6 -75.3 -44.1 23.2 36.1 6.7 207 209 A L H >< S+ 0 0 18 -4,-2.7 3,-1.8 1,-0.3 6,-0.3 0.891 102.3 63.4 -61.5 -33.2 19.9 35.2 8.6 208 210 A R H 3< S+ 0 0 33 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.795 107.9 41.5 -59.0 -30.9 21.7 32.1 10.0 209 211 A K T << S+ 0 0 140 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.359 92.9 102.0 -98.4 4.5 24.2 34.4 11.8 210 212 A D S X S- 0 0 71 -3,-1.8 3,-2.5 -4,-0.4 4,-0.1 -0.725 77.3-129.0 -87.6 134.4 21.5 36.9 12.9 211 213 A P G > S+ 0 0 104 0, 0.0 3,-1.3 0, 0.0 4,-0.2 0.790 105.4 66.0 -55.4 -28.4 20.4 36.5 16.6 212 214 A A G 3 S+ 0 0 74 1,-0.2 3,-0.1 2,-0.1 -4,-0.1 0.611 111.2 35.4 -69.7 -10.3 16.7 36.4 15.7 213 215 A Y G X S+ 0 0 58 -3,-2.5 3,-1.8 -6,-0.3 -1,-0.2 0.109 78.8 119.9-127.5 21.2 17.4 33.0 13.8 214 216 A S T < S+ 0 0 84 -3,-1.3 -2,-0.1 1,-0.3 -1,-0.1 0.761 78.6 46.7 -63.3 -23.0 20.1 31.5 16.1 215 217 A H T 3 S+ 0 0 177 -4,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.405 81.1 110.4-101.7 8.2 17.9 28.5 16.9 216 218 A V S < S- 0 0 19 -3,-1.8 2,-0.1 -126,-0.1 -3,-0.1 -0.612 78.4-109.5 -73.4 137.8 16.8 27.7 13.3 217 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