==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 19-SEP-12 4H6O . COMPND 2 MOLECULE: STEROL 14-ALPHA DEMETHYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR Z.WAWRZAK,T.Y.HARGROVE,M.P.POLLASTRI,G.I.LEPESHEVA . 435 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20540.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 294 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 35 8.0 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 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 . 20 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 169 38.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 3 1 2 2 0 0 0 1 1 1 1 1 0 2 0 0 0 0 0 0 0 1 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 0 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 0 PARALLEL BRIDGES PER LADDER . 3 2 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 28 A A 0 0 56 0, 0.0 3,-0.2 0, 0.0 331,-0.2 0.000 360.0 360.0 360.0 38.6 -4.7 -3.7 4.1 2 29 A K + 0 0 185 1,-0.3 2,-0.3 329,-0.3 330,-0.1 0.536 360.0 54.3 69.1 -1.0 -8.2 -2.9 3.0 3 30 A K S S- 0 0 122 1,-0.1 330,-1.3 330,-0.0 -1,-0.3 -0.896 106.4 -55.1-153.6 175.9 -7.9 -2.5 6.7 4 31 A T - 0 0 57 -2,-0.3 330,-0.2 328,-0.2 3,-0.1 -0.085 57.3 -99.1 -63.2 152.3 -6.0 -0.8 9.5 5 32 A P - 0 0 4 0, 0.0 36,-0.1 0, 0.0 -1,-0.1 0.002 60.1 -63.7 -60.2 176.8 -2.2 -1.0 9.9 6 33 A P - 0 0 34 0, 0.0 36,-2.9 0, 0.0 2,-0.2 -0.216 53.0-142.8 -61.4 155.6 -0.6 -3.4 12.4 7 34 A V - 0 0 81 34,-0.2 36,-0.2 -3,-0.1 44,-0.0 -0.754 9.3-120.0-116.6 167.5 -1.3 -3.0 16.2 8 35 A Y - 0 0 27 34,-0.5 36,-0.2 -2,-0.2 2,-0.1 -0.887 30.9-104.2-114.2 140.6 0.9 -3.4 19.2 9 36 A P - 0 0 85 0, 0.0 2,-0.9 0, 0.0 35,-0.0 -0.363 23.8-145.3 -64.5 129.7 0.3 -5.8 22.2 10 37 A V + 0 0 56 1,-0.2 7,-0.1 -2,-0.1 4,-0.0 -0.817 20.8 175.3 -97.3 98.2 -1.1 -4.3 25.4 11 38 A T S S+ 0 0 115 -2,-0.9 -1,-0.2 1,-0.3 6,-0.1 0.981 81.9 30.8 -61.6 -58.5 0.5 -6.3 28.3 12 39 A V S > S- 0 0 83 4,-0.3 3,-0.6 1,-0.0 4,-0.4 -0.919 100.8-134.3-107.2 113.6 -1.1 -4.0 30.9 13 40 A P T 3 + 0 0 89 0, 0.0 -2,-0.0 0, 0.0 4,-0.0 -0.047 68.6 15.2 -80.0 155.9 -4.4 -2.7 29.6 14 41 A F T 3 S+ 0 0 160 1,-0.2 3,-0.1 -4,-0.0 34,-0.1 0.427 109.6 78.2 69.0 -1.1 -6.2 0.6 29.4 15 42 A L S X S- 0 0 79 -3,-0.6 3,-0.9 1,-0.3 2,-0.5 0.648 83.8-163.6 -88.8 -30.8 -3.0 2.2 30.2 16 43 A G T 3 - 0 0 1 -4,-0.4 29,-0.3 29,-0.3 -4,-0.3 -0.723 53.4 -46.9 79.8-127.6 -2.0 1.7 26.6 17 44 A H T 3> S+ 0 0 0 27,-1.0 4,-2.2 -2,-0.5 3,-0.3 0.175 104.1 109.6-125.7 12.5 1.8 2.1 26.2 18 45 A I H <> S+ 0 0 68 -3,-0.9 4,-1.0 1,-0.2 -2,-0.1 0.512 72.9 66.3 -68.6 -3.2 2.3 5.3 28.1 19 46 A V H > S+ 0 0 78 2,-0.2 4,-0.5 -7,-0.1 -1,-0.2 0.942 113.5 24.4 -81.7 -53.1 4.0 3.2 30.7 20 47 A Q H > S+ 0 0 72 -3,-0.3 4,-1.0 2,-0.1 8,-0.2 0.715 123.1 61.3 -81.3 -26.3 7.1 2.1 28.7 21 48 A F H < S+ 0 0 33 -4,-2.2 3,-0.3 1,-0.2 7,-0.2 0.987 93.5 57.5 -61.3 -64.1 6.7 5.2 26.5 22 49 A G H < S+ 0 0 28 -4,-1.0 -1,-0.2 1,-0.2 -2,-0.1 0.743 102.4 55.2 -48.4 -38.4 7.1 8.0 29.1 23 50 A K H < S- 0 0 160 -4,-0.5 394,-0.4 1,-0.3 -1,-0.2 0.989 135.0 -11.2 -57.6 -64.0 10.5 6.9 30.2 24 51 A N X - 0 0 44 -4,-1.0 4,-1.6 -3,-0.3 -1,-0.3 -0.892 57.0-176.2-140.8 109.2 12.0 7.0 26.7 25 52 A P H > S+ 0 0 10 0, 0.0 4,-3.9 0, 0.0 5,-0.3 0.810 88.0 53.9 -70.9 -28.0 9.8 7.4 23.7 26 53 A L H > S+ 0 0 11 2,-0.2 4,-1.7 1,-0.2 5,-0.2 0.928 108.7 46.2 -74.5 -45.7 12.7 7.0 21.3 27 54 A E H > S+ 0 0 121 2,-0.2 4,-1.3 3,-0.1 -1,-0.2 0.950 122.4 41.6 -51.6 -48.5 14.0 3.7 22.7 28 55 A F H >X S+ 0 0 1 -4,-1.6 4,-1.7 -7,-0.2 3,-1.0 0.980 109.9 50.8 -67.3 -62.6 10.3 2.6 22.6 29 56 A M H 3X S+ 0 0 0 -4,-3.9 4,-1.8 1,-0.3 -1,-0.2 0.830 110.5 53.3 -51.6 -33.0 9.1 3.9 19.3 30 57 A Q H 3X S+ 0 0 63 -4,-1.7 4,-2.1 -5,-0.3 5,-0.3 0.869 103.2 56.8 -69.9 -38.1 12.1 2.3 17.6 31 58 A R H S+ 0 0 42 -4,-1.8 5,-1.3 1,-0.2 -1,-0.2 0.937 119.6 36.6 -58.8 -46.7 8.8 -0.1 14.2 34 61 A R H ><5S+ 0 0 164 -4,-2.1 3,-0.9 3,-0.2 -2,-0.2 0.930 122.5 45.7 -66.2 -46.3 11.4 -2.8 14.0 35 62 A D H 3<5S+ 0 0 94 -4,-3.6 -2,-0.2 -5,-0.3 -3,-0.2 0.876 112.9 48.5 -65.0 -41.6 9.3 -5.3 16.0 36 63 A L T 3<5S- 0 0 27 -4,-4.5 -1,-0.2 -5,-0.2 -2,-0.2 0.387 105.1-128.1 -83.2 3.0 6.1 -4.7 14.1 37 64 A K T < 5S+ 0 0 196 -3,-0.9 2,-0.3 -5,-0.2 -3,-0.2 0.751 78.4 97.2 56.2 23.6 8.0 -5.1 10.8 38 65 A S < - 0 0 18 -5,-1.3 -2,-0.2 -6,-0.4 -1,-0.1 -0.944 68.7-149.2-152.1 129.0 6.5 -1.7 9.8 39 66 A G S S+ 0 0 16 -2,-0.3 15,-1.2 -5,-0.1 2,-0.3 0.759 98.0 53.3 -60.9 -27.3 7.5 1.9 9.8 40 67 A V E S+A 53 0A 7 14,-0.2 2,-0.3 13,-0.2 13,-0.2 -0.845 73.0 143.5-104.6 150.5 3.8 2.7 10.3 41 68 A F E -A 52 0A 0 11,-1.5 11,-1.5 -2,-0.3 2,-0.3 -0.972 40.4-111.8-172.4 164.4 1.8 1.1 13.1 42 69 A T E -A 51 0A 1 -36,-2.9 -34,-0.5 9,-0.3 2,-0.3 -0.804 26.1-164.9-105.9 151.7 -1.0 1.7 15.6 43 70 A I E -A 50 0A 3 7,-3.7 7,-4.1 -2,-0.3 2,-0.4 -0.967 20.3-120.1-133.2 153.6 -0.7 1.8 19.4 44 71 A S E +A 49 0A 21 -2,-0.3 -27,-1.0 5,-0.2 2,-0.3 -0.752 30.5 170.8 -88.4 133.4 -3.1 1.7 22.4 45 72 A I E > S-A 48 0A 7 3,-0.9 3,-1.2 -2,-0.4 -29,-0.3 -0.770 79.3 -24.9-144.2 98.9 -3.2 4.7 24.7 46 73 A G T 3 S- 0 0 16 -2,-0.3 3,-0.1 1,-0.3 -30,-0.1 0.731 123.7 -56.1 70.0 25.0 -6.0 4.6 27.2 47 74 A G T 3 S+ 0 0 50 1,-0.2 2,-0.6 0, 0.0 -1,-0.3 0.299 113.8 126.7 86.8 -7.1 -7.9 2.3 24.9 48 75 A Q E < -A 45 0A 86 -3,-1.2 -3,-0.9 139,-0.1 2,-0.3 -0.759 65.8-120.7 -94.1 118.1 -7.6 5.0 22.2 49 76 A R E -A 44 0A 75 -2,-0.6 290,-2.5 -5,-0.2 2,-0.6 -0.343 30.4-172.5 -59.7 115.6 -6.1 3.8 18.9 50 77 A V E -Ab 43 339A 3 -7,-4.1 -7,-3.7 -2,-0.3 2,-0.8 -0.942 5.8-164.4-115.9 112.5 -3.0 5.8 18.2 51 78 A T E -Ab 42 340A 1 288,-2.5 290,-2.6 -2,-0.6 2,-0.5 -0.839 7.3-158.3-100.5 105.7 -1.4 5.3 14.7 52 79 A I E -Ab 41 341A 0 -11,-1.5 -11,-1.5 -2,-0.8 2,-0.9 -0.711 8.6-145.2 -84.3 126.9 2.1 6.6 14.5 53 80 A V E +Ab 40 342A 0 288,-3.2 290,-0.7 -2,-0.5 -13,-0.2 -0.803 34.6 156.1 -92.6 102.7 3.5 7.4 11.0 54 81 A G + 0 0 0 -15,-1.2 -14,-0.2 -2,-0.9 -1,-0.1 0.304 39.4 94.2-117.0 6.2 7.2 6.5 11.2 55 82 A D > - 0 0 42 1,-0.1 3,-2.7 295,-0.0 4,-0.3 -0.903 65.0-149.2-102.3 112.0 8.1 5.8 7.6 56 83 A P G > S+ 0 0 2 0, 0.0 3,-1.3 0, 0.0 4,-0.3 0.729 91.7 66.9 -56.7 -29.7 9.6 9.0 6.2 57 84 A H G > S+ 0 0 97 1,-0.3 3,-0.5 2,-0.1 4,-0.1 0.833 101.5 53.1 -57.9 -30.8 8.4 8.3 2.7 58 85 A E G X> + 0 0 34 -3,-2.7 3,-2.2 1,-0.2 4,-0.7 0.520 69.1 104.4 -89.7 -4.1 4.9 8.7 4.0 59 86 A H H X> S+ 0 0 9 -3,-1.3 4,-2.3 1,-0.3 3,-1.3 0.823 75.7 66.2 -47.1 -36.1 5.0 12.1 5.7 60 87 A S H <> S+ 0 0 68 -3,-0.5 4,-1.5 -4,-0.3 -1,-0.3 0.874 94.7 57.0 -53.5 -39.8 3.1 13.5 2.8 61 88 A R H <4 S+ 0 0 129 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.797 112.7 41.9 -60.5 -30.7 0.1 11.3 3.7 62 89 A F H << S+ 0 0 2 -3,-1.3 -2,-0.2 -4,-0.7 -1,-0.2 0.875 120.4 37.1 -85.2 -42.1 0.1 13.0 7.2 63 90 A F H < S+ 0 0 4 -4,-2.3 316,-3.3 1,-0.1 317,-0.4 0.481 106.8 64.0 -95.8 -4.8 0.7 16.6 6.4 64 91 A S S < S+ 0 0 75 -4,-1.5 -1,-0.1 -5,-0.3 -3,-0.1 0.857 75.1 90.3 -92.5 -38.6 -1.2 17.1 3.1 65 92 A P S S- 0 0 28 0, 0.0 314,-0.2 0, 0.0 262,-0.0 -0.335 79.7-111.4 -66.1 143.7 -4.9 16.5 4.0 66 93 A R >> - 0 0 160 1,-0.1 4,-2.1 3,-0.0 3,-2.0 -0.263 32.9-101.2 -70.3 158.6 -7.0 19.5 5.0 67 94 A N T 34 S+ 0 0 16 1,-0.3 257,-0.2 2,-0.2 255,-0.2 0.841 118.4 66.0 -55.4 -39.3 -8.2 19.9 8.6 68 95 A E T 34 S+ 0 0 107 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.796 114.1 34.0 -51.9 -32.2 -11.8 18.7 7.8 69 96 A I T <4 S+ 0 0 55 -3,-2.0 255,-1.2 1,-0.3 256,-1.0 0.918 137.2 21.2 -83.5 -62.9 -10.2 15.3 7.0 70 97 A L E < S-C 323 0A 1 -4,-2.1 -1,-0.3 253,-0.2 253,-0.2 -0.890 82.4-165.4-110.3 101.2 -7.4 15.4 9.6 71 98 A S E -C 322 0A 0 251,-1.9 251,-2.7 -2,-0.7 4,-0.1 -0.694 18.9-173.1 -88.7 136.7 -8.3 17.8 12.4 72 99 A P S >> S+ 0 0 4 0, 0.0 4,-1.1 0, 0.0 3,-0.6 0.432 71.1 88.0 -99.9 -6.3 -5.6 19.0 14.9 73 100 A R T 34 S+ 0 0 59 1,-0.2 3,-0.3 2,-0.2 248,-0.0 0.886 81.7 58.2 -58.8 -40.1 -8.2 20.8 17.1 74 101 A E T >4 S+ 0 0 71 1,-0.2 3,-0.8 2,-0.2 -1,-0.2 0.771 101.6 55.0 -66.6 -28.9 -9.0 17.7 19.1 75 102 A V G X4 S+ 0 0 15 -3,-0.6 3,-0.5 1,-0.2 -1,-0.2 0.909 108.8 45.2 -67.7 -44.5 -5.4 17.3 20.3 76 103 A Y G >< + 0 0 55 -4,-1.1 3,-1.0 -3,-0.3 -1,-0.2 -0.117 68.5 118.3-102.1 32.0 -4.9 20.8 21.7 77 104 A T G X + 0 0 70 -3,-0.8 3,-1.3 1,-0.2 -1,-0.2 0.739 64.1 80.6 -58.3 -22.8 -8.2 20.9 23.6 78 105 A I G < S+ 0 0 57 -3,-0.5 -1,-0.2 1,-0.3 -2,-0.1 0.834 96.2 34.9 -56.3 -39.9 -5.8 21.2 26.5 79 106 A M G X> S+ 0 0 20 -3,-1.0 4,-1.4 1,-0.2 3,-0.7 0.125 72.2 116.5-114.1 21.8 -5.2 24.9 26.0 80 107 A T H <> S+ 0 0 35 -3,-1.3 4,-1.8 1,-0.3 7,-0.2 0.845 85.5 49.2 -55.4 -34.1 -8.5 26.4 24.9 81 108 A P H 34 S+ 0 0 61 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.741 102.9 61.5 -77.6 -24.2 -8.5 28.4 28.1 82 109 A V H <4 S+ 0 0 6 -3,-0.7 -2,-0.2 1,-0.2 164,-0.1 0.824 121.3 22.0 -71.5 -32.0 -5.0 29.6 27.7 83 110 A F H < S- 0 0 15 -4,-1.4 160,-0.4 4,-0.2 161,-0.2 0.610 119.5-104.6-109.3 -19.4 -5.8 31.4 24.4 84 111 A G >< - 0 0 4 -4,-1.8 3,-1.8 -5,-0.3 6,-0.2 0.266 42.6 -63.7 102.1 134.1 -9.5 31.8 24.9 85 112 A E T 3 S+ 0 0 143 1,-0.3 6,-0.1 -4,-0.1 3,-0.1 -0.265 127.9 23.9 -48.7 118.7 -12.6 30.1 23.4 86 113 A G T 3 S+ 0 0 24 1,-0.3 2,-0.4 5,-0.1 -1,-0.3 0.628 101.1 107.5 93.8 16.7 -12.5 30.9 19.7 87 114 A V S X S- 0 0 0 -3,-1.8 3,-1.9 -7,-0.2 -1,-0.3 -0.994 86.4 -30.0-127.7 136.9 -8.7 31.6 19.6 88 115 A A G > S- 0 0 19 -2,-0.4 3,-1.7 1,-0.3 8,-0.1 -0.368 137.0 -3.9 57.7-131.4 -6.2 29.2 18.0 89 116 A Y G 3 S+ 0 0 77 1,-0.3 -1,-0.3 -13,-0.1 -9,-0.1 0.694 134.3 64.2 -64.5 -20.7 -7.4 25.6 18.2 90 117 A A G < S+ 0 0 16 -3,-1.9 -1,-0.3 -6,-0.2 -2,-0.2 0.841 94.0 74.9 -70.4 -34.1 -10.3 26.9 20.2 91 118 A A S < S- 0 0 0 -3,-1.7 2,-0.2 -5,-0.1 -4,-0.1 -0.236 96.8 -93.0 -73.7 166.4 -11.5 28.9 17.1 92 119 A P >> - 0 0 61 0, 0.0 4,-4.4 0, 0.0 3,-0.9 -0.568 40.2-108.0 -78.5 147.8 -13.2 27.3 14.0 93 120 A Y H 3> S+ 0 0 31 1,-0.3 4,-4.2 2,-0.2 5,-0.2 0.836 120.0 53.0 -48.0 -45.8 -10.9 26.4 11.1 94 121 A P H 3> S+ 0 0 86 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.929 121.1 33.5 -57.3 -41.9 -12.1 29.3 9.0 95 122 A R H <> S+ 0 0 64 -3,-0.9 4,-3.0 2,-0.2 -2,-0.2 0.938 118.1 51.8 -76.6 -51.0 -11.4 31.7 11.8 96 123 A M H X S+ 0 0 9 -4,-4.4 4,-2.6 1,-0.2 -3,-0.2 0.929 111.4 51.5 -45.6 -47.7 -8.4 29.7 13.1 97 124 A R H X S+ 0 0 103 -4,-4.2 4,-1.8 -5,-0.4 -2,-0.2 0.955 109.1 47.9 -53.4 -54.9 -7.2 29.9 9.4 98 125 A E H X S+ 0 0 26 -4,-1.9 4,-1.8 -5,-0.2 -1,-0.2 0.874 110.5 52.5 -58.3 -39.8 -7.7 33.7 9.3 99 126 A Q H X S+ 0 0 6 -4,-3.0 4,-2.2 2,-0.2 5,-0.3 0.944 103.1 57.0 -62.0 -49.3 -5.8 34.1 12.6 100 127 A L H X S+ 0 0 58 -4,-2.6 4,-3.0 1,-0.2 -1,-0.2 0.911 106.3 51.6 -46.8 -48.0 -2.9 32.1 11.3 101 128 A N H X S+ 0 0 68 -4,-1.8 4,-3.4 2,-0.2 -1,-0.2 0.922 105.8 54.3 -54.7 -48.6 -2.6 34.6 8.4 102 129 A F H < S+ 0 0 19 -4,-1.8 4,-0.4 1,-0.2 -2,-0.2 0.955 113.3 41.2 -51.5 -55.6 -2.6 37.6 10.8 103 130 A L H >X S+ 0 0 24 -4,-2.2 3,-1.5 1,-0.2 4,-0.8 0.919 114.3 54.2 -59.8 -44.1 0.3 36.2 12.8 104 131 A A H >X S+ 0 0 29 -4,-3.0 3,-1.8 -5,-0.3 4,-1.1 0.944 104.4 52.4 -55.9 -50.9 2.0 35.1 9.6 105 132 A E H 3< S+ 0 0 121 -4,-3.4 -1,-0.3 1,-0.3 -2,-0.2 0.561 108.4 55.3 -66.1 -4.1 1.8 38.6 8.0 106 133 A E H <4 S+ 0 0 21 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.629 111.0 40.9 -97.9 -19.2 3.4 39.8 11.2 107 134 A L H << S+ 0 0 15 -3,-1.8 -2,-0.2 -4,-0.8 -3,-0.1 0.429 82.4 124.9-111.7 -3.1 6.5 37.6 11.0 108 135 A T S >< S- 0 0 63 -4,-1.1 3,-2.1 -5,-0.2 4,-0.3 -0.153 80.1-103.8 -57.0 156.4 7.3 37.7 7.3 109 136 A I T 3 S+ 0 0 75 1,-0.3 3,-0.2 2,-0.2 -1,-0.2 0.488 115.6 78.8 -62.5 -0.9 10.8 38.8 6.4 110 137 A A T 3 S+ 0 0 71 1,-0.2 3,-0.4 2,-0.1 -1,-0.3 0.860 97.2 41.4 -70.3 -35.8 9.2 42.2 5.5 111 138 A K S < S+ 0 0 85 -3,-2.1 4,-0.4 1,-0.2 3,-0.3 0.415 94.2 89.2 -91.5 2.3 9.1 43.1 9.2 112 139 A F > + 0 0 0 -4,-0.3 4,-0.9 -3,-0.2 -1,-0.2 0.202 56.8 94.6 -89.9 13.3 12.6 41.7 10.0 113 140 A Q T 4 S+ 0 0 103 -3,-0.4 3,-0.3 1,-0.2 179,-0.2 0.966 92.4 31.8 -78.3 -51.9 14.8 44.7 9.2 114 141 A N T > S+ 0 0 130 -3,-0.3 4,-3.0 1,-0.2 5,-0.3 0.764 106.8 81.2 -70.0 -23.5 15.2 46.4 12.6 115 142 A F H > S+ 0 0 19 -4,-0.4 4,-1.8 2,-0.2 -1,-0.2 0.880 83.4 55.1 -49.2 -53.4 15.1 42.8 14.1 116 143 A V H >X S+ 0 0 0 -4,-0.9 4,-2.2 -3,-0.3 3,-0.6 0.943 117.4 34.5 -50.5 -60.4 18.7 41.8 13.4 117 144 A P H 3> S+ 0 0 61 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.883 113.3 59.9 -61.6 -41.2 20.2 44.9 15.3 118 145 A A H 3X S+ 0 0 21 -4,-3.0 4,-1.4 1,-0.2 -2,-0.2 0.789 110.0 46.5 -55.7 -26.8 17.4 44.8 17.8 119 146 A I H X S+ 0 0 84 -4,-1.8 4,-1.4 -5,-0.2 3,-0.6 0.964 105.4 54.0 -63.5 -51.1 23.2 43.4 27.4 126 153 A F H 3< S+ 0 0 20 -4,-1.3 4,-0.4 -3,-0.3 3,-0.3 0.847 106.3 51.9 -57.5 -42.9 22.2 40.2 29.1 127 154 A M H >X S+ 0 0 4 -4,-1.9 4,-2.9 1,-0.2 3,-0.7 0.852 107.9 51.1 -63.9 -40.8 25.7 38.9 29.1 128 155 A A H << S+ 0 0 68 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.2 0.720 111.2 48.2 -71.5 -24.2 27.1 42.0 30.7 129 156 A E T 3< S+ 0 0 125 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.481 134.7 14.1 -89.0 -5.9 24.5 41.9 33.4 130 157 A N T <4 S+ 0 0 80 -3,-0.7 2,-1.5 -4,-0.4 3,-0.4 0.612 123.6 50.9-133.4 -52.4 25.3 38.2 33.9 131 158 A W S < S+ 0 0 3 -4,-2.9 -4,-0.1 -5,-0.2 -1,-0.1 -0.572 70.8 141.3 -91.8 66.9 28.5 37.1 32.3 132 159 A K + 0 0 141 -2,-1.5 -1,-0.2 -3,-0.1 -4,-0.1 0.892 52.1 60.0 -70.7 -43.3 30.2 40.0 34.0 133 160 A E S S- 0 0 100 -3,-0.4 3,-0.1 2,-0.1 302,-0.1 -0.042 87.8-113.9 -84.1-178.9 33.4 38.1 34.8 134 161 A D S S+ 0 0 83 1,-0.3 301,-0.5 300,-0.1 2,-0.3 0.294 105.3 30.9-100.6 6.2 36.0 36.5 32.7 135 162 A E S S+ 0 0 132 299,-0.2 2,-0.3 2,-0.0 -1,-0.3 -0.856 76.8 154.4-158.8 130.1 35.2 33.0 34.0 136 163 A G E -E 433 0B 13 297,-0.8 297,-1.0 -2,-0.3 2,-0.6 -0.992 39.9-126.5-154.0 158.4 31.8 31.9 35.2 137 164 A V E +E 432 0B 95 -2,-0.3 2,-0.3 295,-0.2 295,-0.2 -0.955 40.1 164.7-111.2 117.9 29.4 29.0 35.8 138 165 A I E -E 431 0B 17 293,-2.9 293,-3.7 -2,-0.6 2,-0.7 -0.958 40.1-122.1-133.6 145.9 26.0 29.5 34.2 139 166 A N E > -E 430 0B 20 -2,-0.3 4,-2.8 291,-0.3 3,-0.4 -0.815 22.4-161.3 -90.5 112.5 23.1 27.2 33.3 140 167 A L H > S+ 0 0 0 289,-0.9 4,-2.9 -2,-0.7 5,-0.4 0.874 85.7 57.8 -67.0 -41.6 22.6 27.5 29.6 141 168 A L H > S+ 0 0 35 285,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.867 116.7 37.8 -55.3 -36.2 19.0 26.1 29.4 142 169 A E H > S+ 0 0 117 -3,-0.4 4,-1.0 2,-0.2 -2,-0.2 0.876 115.8 50.7 -83.7 -40.1 18.1 29.0 31.8 143 170 A D H X S+ 0 0 22 -4,-2.8 4,-1.4 2,-0.2 -2,-0.2 0.785 116.9 42.7 -68.2 -27.5 20.4 31.6 30.3 144 171 A C H X S+ 0 0 0 -4,-2.9 4,-2.6 -5,-0.2 5,-0.3 0.916 105.2 60.9 -79.9 -49.2 19.0 30.8 26.9 145 172 A G H X S+ 0 0 17 -4,-1.7 4,-0.9 -5,-0.4 -2,-0.2 0.763 111.4 44.8 -47.6 -25.2 15.4 30.6 28.0 146 173 A A H X S+ 0 0 30 -4,-1.0 4,-3.0 2,-0.2 -1,-0.2 0.924 109.2 49.9 -87.4 -51.9 15.8 34.2 29.0 147 174 A M H X S+ 0 0 0 -4,-1.4 4,-3.4 1,-0.2 5,-0.3 0.876 110.2 53.3 -56.7 -39.5 17.6 35.7 26.0 148 175 A I H X S+ 0 0 2 -4,-2.6 4,-2.2 2,-0.2 5,-0.2 0.958 111.6 44.2 -61.0 -48.9 15.1 34.2 23.7 149 176 A I H X S+ 0 0 5 -4,-0.9 4,-1.8 -5,-0.3 -2,-0.2 0.900 116.8 49.7 -61.6 -39.5 12.2 35.8 25.6 150 177 A N H X S+ 0 0 32 -4,-3.0 4,-2.5 2,-0.2 -2,-0.2 0.960 113.5 41.1 -61.8 -56.9 14.2 39.0 25.8 151 178 A T H X S+ 0 0 0 -4,-3.4 4,-0.8 1,-0.2 -1,-0.2 0.842 113.3 54.7 -67.7 -32.8 15.1 39.3 22.1 152 179 A A H X S+ 0 0 9 -4,-2.2 4,-2.7 -5,-0.3 -1,-0.2 0.896 112.0 43.1 -67.0 -42.2 11.7 38.2 20.9 153 180 A C H X S+ 0 0 6 -4,-1.8 4,-2.2 -5,-0.2 -2,-0.2 0.878 109.9 56.7 -68.4 -38.8 10.0 40.9 23.0 154 181 A Q H < S+ 0 0 35 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.741 116.0 40.4 -61.4 -21.2 12.7 43.4 21.9 155 182 A C H < S+ 0 0 13 -4,-0.8 -2,-0.2 -5,-0.2 -1,-0.2 0.846 126.5 26.8 -95.0 -41.6 11.5 42.4 18.4 156 183 A L H < S+ 0 0 14 -4,-2.7 65,-1.2 64,-0.1 66,-0.6 0.441 104.4 84.7-108.3 -1.5 7.7 42.2 18.6 157 184 A F S < S- 0 0 14 -4,-2.2 2,-0.1 -5,-0.2 -4,-0.0 -0.855 74.1-124.8-109.1 136.2 7.0 44.6 21.5 158 185 A G > - 0 0 12 -2,-0.4 4,-3.2 1,-0.1 5,-0.3 -0.436 26.7-112.5 -74.9 151.4 6.6 48.3 21.1 159 186 A E T 4 S+ 0 0 130 1,-0.3 4,-0.4 2,-0.2 -1,-0.1 0.863 120.1 48.1 -51.0 -40.7 8.8 50.7 23.2 160 187 A D T >> S+ 0 0 62 2,-0.2 4,-0.9 1,-0.2 3,-0.5 0.893 113.3 47.1 -69.2 -38.6 5.7 51.8 25.1 161 188 A L G >4 S+ 0 0 4 1,-0.2 3,-0.7 -3,-0.2 4,-0.4 0.917 109.2 53.6 -68.5 -44.0 4.6 48.2 25.7 162 189 A R G 3< S+ 0 0 73 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.550 103.9 58.3 -65.9 -16.1 8.0 47.1 26.8 163 190 A K G <4 S+ 0 0 147 -3,-0.5 -1,-0.2 -4,-0.4 -2,-0.2 0.761 110.5 41.0 -78.2 -31.9 8.0 49.9 29.3 164 191 A R S << S+ 0 0 111 -4,-0.9 2,-0.3 -3,-0.7 -2,-0.2 0.293 128.0 30.6 -97.9 5.2 4.9 48.6 30.9 165 192 A L - 0 0 7 -4,-0.4 2,-0.3 -5,-0.1 -1,-0.2 -0.941 69.9-157.7-154.2 142.7 6.0 45.0 30.7 166 193 A N > - 0 0 60 -2,-0.3 4,-3.0 1,-0.1 5,-0.3 -0.920 34.0-111.1-121.7 154.7 9.5 43.6 30.8 167 194 A A H > S+ 0 0 15 -2,-0.3 4,-3.9 1,-0.2 5,-0.3 0.940 118.5 55.6 -42.2 -56.7 10.6 40.3 29.3 168 195 A R H > S+ 0 0 175 1,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.890 112.4 40.3 -40.6 -62.1 11.1 39.1 32.9 169 196 A H H > S+ 0 0 59 1,-0.2 4,-0.6 2,-0.2 -1,-0.3 0.912 117.0 48.9 -58.9 -46.4 7.6 39.9 34.0 170 197 A F H >X S+ 0 0 1 -4,-3.0 4,-1.8 1,-0.2 3,-1.2 0.930 111.4 49.1 -63.2 -46.2 6.0 38.7 30.8 171 198 A A H >X S+ 0 0 21 -4,-3.9 4,-3.1 -5,-0.3 3,-0.6 0.954 106.4 56.2 -55.1 -51.7 7.9 35.4 30.8 172 199 A Q H 3< S+ 0 0 111 -4,-2.6 -1,-0.3 -5,-0.3 -2,-0.2 0.662 108.8 50.1 -57.6 -13.3 6.9 34.8 34.5 173 200 A L H + 0 0 33 -2,-1.3 3,-0.9 -4,-0.0 -1,-0.2 0.550 67.0 56.6-134.5 -50.5 -4.1 15.5 29.2 186 213 A V T 3 S+ 0 0 37 -3,-0.4 -2,-0.1 1,-0.3 -109,-0.1 0.641 105.0 59.9 -63.5 -14.7 -4.7 15.0 25.4 187 214 A F T 3 0 0 39 1,-0.2 -1,-0.3 -139,-0.0 -139,-0.1 -0.236 360.0 360.0-113.3 42.6 -5.8 11.4 26.2 188 215 A M < 0 0 201 -3,-0.9 -1,-0.2 0, 0.0 -2,-0.1 -0.072 360.0 360.0-151.8 360.0 -8.7 12.1 28.5 189 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 190 223 A L > 0 0 151 0, 0.0 4,-0.9 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 111.4 -9.5 23.8 38.5 191 224 A P H > + 0 0 99 0, 0.0 4,-1.3 0, 0.0 5,-0.1 0.704 360.0 58.9 -63.3 -18.9 -7.8 26.4 40.8 192 225 A Q H > S+ 0 0 72 2,-0.2 4,-2.3 1,-0.2 -12,-0.1 0.792 99.7 53.4 -77.7 -32.0 -5.1 26.2 38.0 193 226 A S H > S+ 0 0 23 -3,-0.5 4,-1.7 2,-0.2 -1,-0.2 0.715 109.1 52.1 -69.8 -20.8 -7.7 27.4 35.5 194 227 A A H X S+ 0 0 39 -4,-0.9 4,-1.2 2,-0.2 -2,-0.2 0.809 112.9 41.2 -82.1 -34.8 -8.2 30.2 38.1 195 228 A R H X S+ 0 0 80 -4,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.766 115.9 52.2 -79.0 -29.7 -4.5 31.0 38.1 196 229 A C H X S+ 0 0 3 -4,-2.3 4,-0.9 2,-0.2 -2,-0.2 0.916 114.0 41.6 -69.3 -44.2 -4.4 30.5 34.4 197 230 A R H X S+ 0 0 155 -4,-1.7 4,-3.5 2,-0.2 5,-0.2 0.774 114.1 54.4 -74.9 -27.1 -7.3 32.9 33.9 198 231 A E H X S+ 0 0 113 -4,-1.2 4,-2.5 2,-0.2 5,-0.2 0.969 108.7 44.6 -70.5 -54.4 -5.9 35.3 36.5 199 232 A A H X S+ 0 0 1 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.767 121.3 44.7 -59.3 -24.1 -2.4 35.7 34.9 200 233 A R H X S+ 0 0 15 -4,-0.9 4,-4.3 2,-0.2 5,-0.3 0.927 110.6 48.5 -85.9 -54.0 -4.4 36.1 31.6 201 234 A A H X S+ 0 0 60 -4,-3.5 4,-1.3 1,-0.2 -2,-0.2 0.806 111.9 54.3 -57.4 -31.7 -7.1 38.5 32.7 202 235 A E H X S+ 0 0 78 -4,-2.5 4,-2.8 -5,-0.2 3,-0.3 0.968 113.7 39.3 -62.9 -56.0 -4.3 40.5 34.2 203 236 A L H X S+ 0 0 2 -4,-1.3 4,-2.8 1,-0.2 5,-0.3 0.935 111.6 58.0 -58.4 -49.3 -2.4 40.6 30.9 204 237 A Q H X S+ 0 0 50 -4,-4.3 4,-1.2 1,-0.2 -1,-0.2 0.823 112.4 42.3 -53.3 -33.8 -5.7 41.1 29.0 205 238 A K H X S+ 0 0 137 -4,-1.3 4,-2.1 -3,-0.3 -2,-0.2 0.944 110.0 54.4 -77.2 -51.8 -6.3 44.2 31.1 206 239 A I H X S+ 0 0 18 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.889 109.1 51.1 -45.5 -46.2 -2.7 45.6 30.9 207 240 A L H X S+ 0 0 7 -4,-2.8 4,-1.5 1,-0.2 -1,-0.2 0.918 105.2 54.5 -61.6 -47.5 -2.9 45.4 27.1 208 241 A G H X S+ 0 0 15 -4,-1.2 4,-2.3 -5,-0.3 3,-0.5 0.919 107.4 50.6 -53.8 -48.0 -6.2 47.3 26.9 209 242 A E H X S+ 0 0 77 -4,-2.1 4,-1.9 1,-0.3 5,-0.3 0.954 105.8 54.9 -53.0 -53.7 -4.7 50.1 28.9 210 243 A I H X S+ 0 0 5 -4,-2.1 4,-0.9 1,-0.3 -1,-0.3 0.814 109.5 50.5 -50.2 -31.1 -1.7 50.2 26.6 211 244 A I H X S+ 0 0 44 -4,-1.5 4,-2.4 -3,-0.5 3,-0.4 0.909 101.8 58.2 -73.9 -45.9 -4.3 50.6 23.9 212 245 A V H X S+ 0 0 63 -4,-2.3 4,-1.2 1,-0.3 -2,-0.2 0.861 110.9 45.1 -49.4 -38.3 -6.1 53.4 25.6 213 246 A A H < S+ 0 0 60 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.743 110.6 53.8 -81.7 -25.7 -2.8 55.3 25.5 214 247 A R H >< S+ 0 0 76 -4,-0.9 3,-1.4 -3,-0.4 -2,-0.2 0.965 112.0 41.1 -71.3 -54.0 -2.1 54.4 21.8 215 248 A E H 3< S+ 0 0 144 -4,-2.4 -2,-0.2 1,-0.3 -3,-0.1 0.871 103.9 65.2 -62.7 -40.0 -5.3 55.6 20.3 216 249 A K T 3< 0 0 166 -4,-1.2 -1,-0.3 -5,-0.4 -2,-0.1 0.591 360.0 360.0 -63.0 -6.2 -5.5 58.8 22.4 217 250 A E < 0 0 204 -3,-1.4 -1,-0.3 -4,-0.1 -2,-0.2 0.530 360.0 360.0-116.6 360.0 -2.4 59.7 20.5 218 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 219 259 A S 0 0 128 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 70.0 4.1 48.8 13.8 220 260 A D > - 0 0 17 1,-0.0 4,-3.4 4,-0.0 5,-0.2 -0.216 360.0 -87.6 -90.9-177.7 4.6 46.0 16.3 221 261 A L H > S+ 0 0 4 -65,-1.2 4,-2.6 2,-0.2 5,-0.2 0.925 128.5 47.6 -57.2 -47.0 2.8 42.6 16.7 222 262 A L H > S+ 0 0 4 -66,-0.6 4,-1.6 2,-0.2 3,-0.4 0.994 115.3 42.9 -54.2 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8.4 30.3 20.1 253 293 A Q H S+ 0 0 36 -4,-0.5 4,-1.7 -5,-0.3 -1,-0.2 0.904 112.8 41.5 -50.3 -48.5 11.0 25.5 21.1 256 296 A S H X S+ 0 0 4 -4,-1.4 4,-2.5 2,-0.2 -1,-0.2 0.940 114.6 47.4 -70.9 -50.1 13.5 28.3 20.3 257 297 A T H X S+ 0 0 7 -4,-1.6 4,-3.7 -5,-0.4 -2,-0.2 0.924 112.5 49.9 -59.3 -47.9 15.5 28.4 23.5 258 298 A I H X S+ 0 0 11 -4,-2.4 4,-3.3 2,-0.2 5,-0.3 0.914 110.6 51.2 -52.5 -47.9 15.9 24.6 23.6 259 299 A T H X S+ 0 0 9 -4,-1.7 4,-2.4 -5,-0.4 -2,-0.2 0.918 112.8 45.4 -58.9 -44.5 17.1 24.8 19.9 260 300 A T H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.922 112.4 51.7 -63.9 -44.5 19.6 27.5 20.9 261 301 A S H X S+ 0 0 0 -4,-3.7 4,-3.0 1,-0.2 -2,-0.2 0.979 112.7 44.6 -56.1 -55.6 20.6 25.6 24.0 262 302 A W H X S+ 0 0 2 -4,-3.3 4,-2.6 1,-0.2 5,-0.3 0.898 111.3 52.6 -58.1 -45.2 21.3 22.4 21.9 263 303 A S H X S+ 0 0 0 -4,-2.4 4,-2.2 -5,-0.3 -1,-0.2 0.942 113.6 43.4 -57.1 -48.3 23.1 24.2 19.2 264 304 A M H X S+ 0 0 1 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.937 111.7 55.1 -59.2 -49.2 25.4 25.9 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A V H X S+ 0 0 0 -4,-1.1 4,-0.9 1,-0.2 -1,-0.2 0.956 124.5 48.6 -64.1 -50.8 22.4 36.7 8.9 296 336 A M H < S+ 0 0 41 -4,-2.0 -2,-0.2 -5,-0.2 -3,-0.2 0.836 127.8 15.8 -62.5 -43.9 20.0 35.9 6.0 297 337 A D H < S+ 0 0 117 -4,-2.2 -1,-0.2 -5,-0.3 -3,-0.2 0.420 129.0 43.8-115.0 -2.0 22.4 35.5 3.1 298 338 A E H < S+ 0 0 89 -4,-1.2 -3,-0.2 -5,-0.4 -2,-0.2 0.320 96.8 66.5-131.4 4.7 25.8 35.0 4.7 299 339 A M X + 0 0 0 -4,-0.9 4,-1.6 1,-0.1 3,-0.1 -0.187 55.5 134.9-119.1 37.7 25.4 32.6 7.6 300 340 A P H > S+ 0 0 81 0, 0.0 4,-0.9 0, 0.0 -1,-0.1 0.833 70.7 51.0 -64.1 -36.4 24.4 29.5 5.6 301 341 A F H >> S+ 0 0 19 1,-0.2 4,-1.3 2,-0.2 3,-0.7 0.901 107.6 54.0 -61.2 -44.7 26.7 27.1 7.5 302 342 A A H 3> S+ 0 0 1 1,-0.2 4,-1.6 2,-0.2 3,-0.3 0.875 102.7 58.7 -56.8 -37.9 25.3 28.3 10.8 303 343 A E H 3X S+ 0 0 58 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.806 100.5 56.2 -64.4 -29.1 21.8 27.6 9.5 304 344 A R H -H 332 0D 3 3,-2.8 3,-2.1 -2,-0.0 2,-0.5 -0.856 58.4 -57.6-137.7 99.6 -1.4 5.6 4.1 330 370 A G T 3 S- 0 0 42 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