==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 23-NOV-09 3KSW . COMPND 2 MOLECULE: STEROL 14-ALPHA DEMETHYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR G.I.LEPESHEVA,T.Y.HARGROVE,S.ANDERSON,Z.WAWRZAK,M.R.WATERMAN . 444 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24392.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 292 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 8.6 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 0.2 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 . 17 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 171 38.5 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+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 2 3 1 2 0 0 0 2 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 1 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 4 2 2 2 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 . 2 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 30 A K 0 0 178 0, 0.0 340,-4.3 0, 0.0 338,-0.0 0.000 360.0 360.0 360.0 -41.2 -5.6 -2.5 5.7 2 31 A T - 0 0 77 338,-0.2 340,-0.1 1,-0.1 0, 0.0 -0.494 360.0-106.9 -74.0 147.6 -5.5 -1.8 9.4 3 32 A P - 0 0 15 0, 0.0 36,-0.2 0, 0.0 -1,-0.1 -0.328 39.0 -90.4 -73.4 156.4 -2.1 -1.1 11.0 4 33 A P - 0 0 39 0, 0.0 36,-1.8 0, 0.0 2,-0.3 -0.260 44.5-144.0 -65.3 152.1 -0.2 -3.5 13.3 5 34 A V B -a 40 0A 90 34,-0.2 36,-0.1 37,-0.0 37,-0.1 -0.926 5.8-130.7-126.5 148.4 -0.9 -3.3 17.0 6 35 A Y - 0 0 62 34,-1.3 2,-0.4 -2,-0.3 24,-0.0 -0.740 28.5-121.3 -93.8 143.7 1.1 -3.6 20.2 7 36 A P - 0 0 103 0, 0.0 2,-0.3 0, 0.0 34,-0.0 -0.731 23.1-152.6 -92.3 129.2 -0.2 -5.9 23.0 8 37 A V - 0 0 57 -2,-0.4 6,-0.1 1,-0.1 34,-0.0 -0.669 10.6-151.6 -99.2 152.7 -0.9 -4.4 26.5 9 38 A T S S+ 0 0 130 -2,-0.3 -1,-0.1 4,-0.2 5,-0.1 0.952 82.7 41.7 -83.5 -62.3 -0.8 -6.2 29.9 10 39 A V - 0 0 69 3,-0.4 -1,-0.1 1,-0.1 0, 0.0 -0.681 67.9-148.8 -89.4 136.7 -3.2 -4.2 31.9 11 40 A P S S+ 0 0 120 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.831 94.7 60.3 -67.5 -37.0 -6.5 -3.0 30.4 12 41 A F S S+ 0 0 171 1,-0.2 2,-0.5 33,-0.1 -2,-0.0 0.866 109.4 33.8 -64.2 -40.5 -6.5 0.1 32.6 13 42 A L - 0 0 72 32,-0.1 2,-0.9 31,-0.1 -3,-0.4 -0.967 67.0-156.0-126.0 123.4 -3.3 1.7 31.4 14 43 A G - 0 0 2 -2,-0.5 32,-0.1 1,-0.1 -6,-0.0 -0.768 69.5 -49.0-102.6 96.0 -1.9 1.5 28.0 15 44 A H S > S+ 0 0 20 -2,-0.9 4,-0.9 28,-0.2 -1,-0.1 0.690 92.9 132.3 63.7 22.5 1.9 2.0 27.8 16 45 A I H > S+ 0 0 77 2,-0.2 4,-1.6 1,-0.2 3,-0.3 0.920 71.7 46.6 -71.1 -45.5 1.8 5.1 29.9 17 46 A V H > S+ 0 0 104 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.886 108.3 56.9 -63.3 -40.4 4.6 4.1 32.3 18 47 A Q H 4 S+ 0 0 89 1,-0.2 -1,-0.2 2,-0.2 8,-0.2 0.774 105.1 53.2 -61.0 -32.3 6.7 3.1 29.3 19 48 A F H < S+ 0 0 79 -4,-0.9 -1,-0.2 -3,-0.3 -2,-0.2 0.893 104.9 52.5 -66.8 -41.9 6.3 6.6 28.0 20 49 A G H < S+ 0 0 68 -4,-1.6 -2,-0.2 2,-0.1 -1,-0.1 0.919 101.1 71.7 -62.5 -38.1 7.5 8.1 31.3 21 50 A K S < S- 0 0 141 -4,-2.2 5,-0.0 1,-0.2 0, 0.0 -0.315 126.3 -64.4 -67.9 156.5 10.6 5.9 30.9 22 51 A N > - 0 0 63 1,-0.2 4,-1.0 2,-0.1 -1,-0.2 -0.268 53.0-159.2 -53.5 129.4 12.6 7.3 28.1 23 52 A P H > S+ 0 0 17 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.574 76.6 78.7 -89.4 -11.7 10.4 6.9 25.0 24 53 A L H > S+ 0 0 20 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.957 103.9 35.5 -63.5 -47.3 13.1 7.1 22.4 25 54 A E H > S+ 0 0 54 2,-0.2 4,-3.3 1,-0.2 5,-0.2 0.938 114.7 58.1 -68.5 -44.5 14.1 3.5 23.0 26 55 A F H X S+ 0 0 16 -4,-1.0 4,-1.7 1,-0.2 -2,-0.2 0.937 110.4 42.0 -47.4 -56.3 10.5 2.4 23.7 27 56 A M H X S+ 0 0 7 -4,-2.7 4,-1.6 1,-0.2 -1,-0.2 0.875 114.6 51.5 -63.5 -39.2 9.4 3.6 20.2 28 57 A Q H X S+ 0 0 72 -4,-1.7 4,-1.9 -5,-0.3 5,-0.2 0.932 104.2 57.9 -61.8 -47.6 12.5 2.3 18.5 29 58 A R H X S+ 0 0 100 -4,-3.3 4,-1.5 1,-0.2 3,-0.3 0.924 106.9 48.2 -45.4 -53.5 12.0 -1.2 20.1 30 59 A C H X S+ 0 0 4 -4,-1.7 4,-2.5 1,-0.2 5,-0.4 0.888 107.6 54.4 -58.3 -44.4 8.5 -1.4 18.6 31 60 A K H <>S+ 0 0 61 -4,-1.6 5,-0.8 1,-0.2 4,-0.5 0.849 108.8 48.4 -61.5 -36.7 9.6 -0.4 15.1 32 61 A R H <5S+ 0 0 171 -4,-1.9 -1,-0.2 -3,-0.3 -2,-0.2 0.823 115.4 45.0 -73.1 -32.1 12.3 -3.1 15.0 33 62 A D H <5S+ 0 0 79 -4,-1.5 -2,-0.2 -5,-0.2 -3,-0.1 0.959 120.1 34.5 -78.8 -56.5 9.9 -5.8 16.2 34 63 A L T <5S- 0 0 52 -4,-2.5 -1,-0.2 2,-0.1 -2,-0.2 0.500 99.6-139.4 -78.4 -5.8 6.8 -5.2 14.0 35 64 A K T 5 + 0 0 178 -4,-0.5 2,-0.3 -5,-0.4 -3,-0.2 0.902 61.5 104.8 49.8 55.3 9.1 -4.2 11.2 36 65 A S < - 0 0 23 -5,-0.8 -2,-0.1 -6,-0.1 -1,-0.1 -0.949 69.4-136.1-165.1 143.2 7.0 -1.2 10.0 37 66 A G S S+ 0 0 12 -2,-0.3 15,-3.0 1,-0.1 2,-0.4 0.421 92.4 61.0 -83.6 1.2 7.0 2.6 10.2 38 67 A V E + B 0 51A 11 13,-0.2 2,-0.3 14,-0.1 13,-0.2 -0.971 61.6 133.7-135.7 121.2 3.3 2.7 11.0 39 68 A F E - B 0 50A 8 11,-1.2 11,-2.9 -2,-0.4 2,-0.4 -0.916 42.7-116.7-150.6 176.1 1.5 1.2 14.0 40 69 A T E -aB 5 49A 5 -36,-1.8 -34,-1.3 -2,-0.3 9,-0.3 -0.981 13.2-172.4-125.6 133.5 -1.0 1.9 16.7 41 70 A I - 0 0 25 7,-3.9 -1,-0.1 -2,-0.4 6,-0.1 0.923 18.5-153.0 -86.5 -44.1 -0.4 2.1 20.5 42 71 A S > - 0 0 25 4,-0.2 3,-1.4 6,-0.2 5,-0.5 0.897 22.3-152.4 62.1 49.0 -4.0 2.5 21.8 43 72 A I B > -F 46 0B 37 3,-0.5 3,-2.1 1,-0.3 -28,-0.2 -0.224 66.5 -6.6 -59.6 127.7 -2.8 4.3 25.0 44 73 A G T 3 S- 0 0 44 1,-0.3 -1,-0.3 -2,-0.0 3,-0.1 0.817 136.3 -49.0 57.8 34.5 -4.9 4.0 28.1 45 74 A G T < S+ 0 0 67 -3,-1.4 2,-0.6 1,-0.1 -1,-0.3 0.355 123.0 108.4 86.6 -4.6 -7.6 2.1 26.2 46 75 A Q B < S-F 43 0B 70 -3,-2.1 -3,-0.5 -4,-0.1 -4,-0.2 -0.896 71.1-127.3-113.3 108.1 -7.5 4.8 23.5 47 76 A R - 0 0 110 -2,-0.6 300,-0.8 -5,-0.5 2,-0.4 -0.138 25.8-173.9 -52.5 137.3 -5.9 3.9 20.2 48 77 A V E - c 0 347A 17 298,-0.1 -7,-3.9 2,-0.0 2,-0.5 -0.957 9.9-153.0-138.4 120.1 -3.1 6.1 18.9 49 78 A T E -Bc 40 348A 1 298,-3.6 300,-2.5 -2,-0.4 2,-0.5 -0.793 8.0-154.7 -98.5 129.0 -1.5 5.6 15.5 50 79 A I E -Bc 39 349A 8 -11,-2.9 -11,-1.2 -2,-0.5 2,-0.8 -0.873 6.6-157.3-106.4 129.1 2.1 6.8 14.9 51 80 A V E +Bc 38 350A 2 298,-2.9 300,-0.7 -2,-0.5 -13,-0.2 -0.899 27.0 157.9-101.4 105.7 3.4 7.7 11.5 52 81 A G + 0 0 3 -15,-3.0 -14,-0.1 -2,-0.8 -1,-0.1 -0.331 33.0 102.0-128.1 51.4 7.2 7.3 11.7 53 82 A D > - 0 0 40 1,-0.1 3,-2.5 305,-0.0 4,-0.4 -0.951 62.6-141.9-136.1 116.6 8.5 6.8 8.1 54 83 A P G > S+ 0 0 6 0, 0.0 3,-1.1 0, 0.0 4,-0.2 0.785 101.1 59.6 -46.2 -36.1 10.2 9.7 6.4 55 84 A H G 3 S+ 0 0 107 1,-0.2 3,-0.5 2,-0.1 4,-0.1 0.801 103.2 50.7 -63.2 -31.0 8.6 8.7 3.1 56 85 A E G X S+ 0 0 46 -3,-2.5 3,-1.6 1,-0.2 4,-0.3 0.401 74.5 105.5 -92.7 1.7 5.0 9.1 4.5 57 86 A H T X> S+ 0 0 12 -3,-1.1 4,-1.4 -4,-0.4 3,-1.2 0.786 75.2 58.8 -55.0 -31.3 5.3 12.6 6.0 58 87 A S H 3> S+ 0 0 73 -3,-0.5 4,-1.3 1,-0.3 -1,-0.3 0.745 93.1 65.6 -73.8 -23.9 3.3 14.2 3.1 59 88 A R H <4 S+ 0 0 156 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.549 111.0 38.7 -69.7 -6.0 0.3 12.0 3.9 60 89 A F H <4 S+ 0 0 6 -3,-1.2 -2,-0.2 -4,-0.3 -1,-0.2 0.717 119.7 36.8-118.5 -34.3 0.0 13.8 7.2 61 90 A F H < S+ 0 0 16 -4,-1.4 326,-1.5 1,-0.1 327,-0.3 0.690 108.5 63.1 -94.0 -21.8 0.9 17.5 6.7 62 91 A S S < S+ 0 0 76 -4,-1.3 -3,-0.1 -5,-0.2 -1,-0.1 0.859 82.2 93.5 -75.2 -34.4 -0.8 18.0 3.3 63 92 A P S S- 0 0 37 0, 0.0 324,-0.2 0, 0.0 -3,-0.0 -0.049 74.9-108.9 -66.5 156.3 -4.4 17.2 4.3 64 93 A R > - 0 0 154 1,-0.1 4,-2.2 323,-0.0 3,-0.1 -0.158 23.3-105.6 -88.1 177.5 -6.9 19.9 5.3 65 94 A N T 4 S+ 0 0 18 1,-0.2 6,-0.1 2,-0.2 -1,-0.1 0.838 113.4 59.7 -70.5 -35.8 -8.6 21.0 8.6 66 95 A E T 4 S+ 0 0 113 1,-0.2 3,-0.2 2,-0.1 -1,-0.2 0.859 114.6 36.5 -62.8 -36.5 -12.0 19.5 7.8 67 96 A I T 4 S+ 0 0 68 1,-0.3 265,-2.0 -3,-0.1 266,-0.8 0.893 133.7 25.1 -81.9 -44.2 -10.5 16.0 7.5 68 97 A L E < S-D 331 0A 10 -4,-2.2 -1,-0.3 263,-0.2 263,-0.2 -0.921 78.9-162.4-126.1 106.1 -7.9 16.5 10.2 69 98 A S E -D 330 0A 5 261,-0.6 261,-1.9 -2,-0.5 4,-0.3 -0.706 15.5-170.6 -93.0 139.1 -8.7 19.0 12.9 70 99 A P S > S+ 0 0 4 0, 0.0 4,-1.3 0, 0.0 -1,-0.1 0.579 73.6 82.2 -96.3 -17.5 -6.1 20.4 15.2 71 100 A R T 4 S+ 0 0 59 1,-0.2 258,-0.0 2,-0.2 -6,-0.0 0.894 88.6 49.7 -60.0 -44.2 -8.6 22.1 17.5 72 101 A E T 4 S+ 0 0 78 1,-0.2 -1,-0.2 3,-0.0 3,-0.1 0.890 103.6 54.8 -66.3 -42.3 -9.4 19.1 19.6 73 102 A V T 4 S+ 0 0 13 -4,-0.3 2,-1.0 1,-0.2 -1,-0.2 0.945 108.4 50.1 -62.4 -45.3 -6.0 17.8 20.5 74 103 A Y < + 0 0 55 -4,-1.3 -1,-0.2 1,-0.2 4,-0.0 -0.789 65.4 136.3 -97.8 106.7 -4.9 21.0 22.0 75 104 A T + 0 0 65 -2,-1.0 -1,-0.2 -3,-0.1 -2,-0.1 0.346 56.1 67.6-123.1 3.7 -7.6 22.2 24.4 76 105 A I S > S+ 0 0 73 2,-0.2 4,-1.3 1,-0.1 -2,-0.1 0.788 95.5 54.3 -95.4 -38.6 -5.7 23.4 27.6 77 106 A M H > S+ 0 0 58 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.876 96.0 71.3 -61.1 -36.1 -4.1 26.4 26.1 78 107 A T H > S+ 0 0 39 1,-0.3 4,-1.2 2,-0.2 3,-0.3 0.960 99.0 47.5 -44.2 -55.8 -7.6 27.4 25.1 79 108 A P H 4 S+ 0 0 77 0, 0.0 -1,-0.3 0, 0.0 -2,-0.2 0.862 114.3 49.1 -55.6 -40.0 -8.1 28.0 28.7 80 109 A V H < S+ 0 0 5 -4,-1.3 -2,-0.2 1,-0.1 -3,-0.1 0.892 108.8 43.2 -69.3 -44.2 -4.8 30.0 28.9 81 110 A F H < S- 0 0 37 -4,-2.5 2,-0.2 1,-0.3 173,-0.1 0.930 117.0 -70.6 -69.6 -45.8 -4.9 32.5 26.0 82 111 A G >< - 0 0 8 -4,-1.2 3,-0.8 -5,-0.3 -1,-0.3 -0.828 57.0 -66.2 162.5 165.7 -8.5 33.8 26.1 83 112 A E T 3 S+ 0 0 80 1,-0.2 5,-0.1 -2,-0.2 168,-0.1 -0.508 113.6 9.0 -74.8 139.4 -12.1 32.7 25.5 84 113 A G T 3 S+ 0 0 48 -2,-0.2 -1,-0.2 1,-0.1 3,-0.1 0.832 95.6 139.5 62.6 36.9 -13.0 32.0 21.9 85 114 A V X - 0 0 23 -3,-0.8 3,-2.4 1,-0.3 -1,-0.1 -0.002 62.7 -32.5 -92.7-157.6 -9.5 32.2 20.5 86 115 A A T 3 S+ 0 0 26 1,-0.3 -1,-0.3 2,-0.3 -5,-0.1 -0.373 145.6 12.3 -61.0 133.6 -7.7 30.1 18.0 87 116 A Y T 3 S+ 0 0 78 2,-0.3 -1,-0.3 -3,-0.1 -3,-0.1 0.366 124.9 76.3 77.5 -6.6 -9.0 26.6 18.3 88 117 A A S < S+ 0 0 23 -3,-2.4 -2,-0.3 -4,-0.1 -1,-0.1 0.003 95.8 49.6-117.1 14.7 -11.3 28.7 20.2 89 118 A A S S- 0 0 14 -6,-0.0 -2,-0.3 0, 0.0 2,-0.1 -0.976 97.8 -75.5-151.9 163.9 -12.9 30.0 17.1 90 119 A P >> - 0 0 79 0, 0.0 4,-3.1 0, 0.0 3,-1.1 -0.416 45.5-120.7 -63.0 137.5 -14.5 29.1 13.8 91 120 A Y H 3> S+ 0 0 38 1,-0.3 4,-3.3 2,-0.2 5,-0.3 0.869 114.0 55.3 -48.5 -46.3 -11.8 28.1 11.3 92 121 A P H 3> S+ 0 0 105 0, 0.0 4,-0.9 0, 0.0 -1,-0.3 0.883 115.5 40.3 -53.7 -39.1 -12.9 30.8 8.9 93 122 A R H <> S+ 0 0 37 -3,-1.1 4,-1.3 2,-0.2 -2,-0.2 0.870 116.2 48.7 -77.6 -42.3 -12.4 33.3 11.7 94 123 A M H X S+ 0 0 7 -4,-3.1 4,-1.7 1,-0.2 3,-0.4 0.934 105.4 56.8 -64.2 -42.8 -9.2 31.8 13.1 95 124 A R H X S+ 0 0 112 -4,-3.3 4,-0.9 1,-0.3 -1,-0.2 0.901 103.7 56.4 -59.0 -39.0 -7.5 31.5 9.8 96 125 A E H >X S+ 0 0 43 -4,-0.9 4,-0.9 -5,-0.3 3,-0.8 0.922 104.2 50.9 -56.8 -47.1 -8.0 35.2 9.4 97 126 A Q H 3X S+ 0 0 21 -4,-1.3 4,-1.6 -3,-0.4 3,-0.4 0.850 98.7 64.3 -64.7 -37.8 -6.2 36.1 12.6 98 127 A L H 3X S+ 0 0 58 -4,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.863 99.7 56.4 -51.3 -37.5 -3.1 34.1 11.9 99 128 A N H X S+ 0 0 28 -4,-1.6 4,-1.1 1,-0.2 3,-0.6 0.896 109.2 54.5 -64.2 -41.9 0.2 38.2 13.2 102 131 A A H 3< S+ 0 0 32 -4,-2.0 3,-0.3 1,-0.2 -1,-0.2 0.858 102.6 56.4 -62.2 -38.0 2.3 36.8 10.4 103 132 A E H 3< S+ 0 0 131 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.784 99.7 60.8 -65.1 -29.7 2.6 40.2 8.7 104 133 A E H << S+ 0 0 32 -4,-0.9 2,-1.0 -3,-0.6 -1,-0.2 0.885 102.5 55.5 -64.5 -40.3 4.1 41.7 11.8 105 134 A L S < S+ 0 0 46 -4,-1.1 2,-0.3 -3,-0.3 -1,-0.2 -0.791 81.3 120.6-100.0 99.5 6.9 39.3 11.6 106 135 A T S > S- 0 0 53 -2,-1.0 3,-1.9 -3,-0.1 4,-0.2 -0.973 74.0-106.7-149.0 164.0 8.5 39.6 8.3 107 136 A I G > S+ 0 0 59 -2,-0.3 3,-1.4 1,-0.3 4,-0.2 0.806 113.0 71.9 -57.0 -30.2 11.9 40.5 6.7 108 137 A A G 3 S+ 0 0 80 1,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.589 103.4 40.1 -64.9 -9.8 10.4 43.8 5.7 109 138 A K G < S+ 0 0 105 -3,-1.9 3,-0.5 1,-0.1 -1,-0.3 0.322 88.1 88.6-122.4 6.4 10.5 44.9 9.3 110 139 A F X> + 0 0 3 -3,-1.4 3,-1.3 -4,-0.2 4,-0.7 0.486 57.4 105.0 -81.7 -2.5 13.9 43.5 10.5 111 140 A Q T 34 S+ 0 0 117 1,-0.3 189,-0.3 -4,-0.2 -1,-0.2 0.833 89.9 25.8 -50.7 -43.3 15.6 46.7 9.4 112 141 A N T 34 S+ 0 0 143 -3,-0.5 4,-0.5 1,-0.1 -1,-0.3 0.303 99.9 86.9-108.0 9.6 16.2 48.2 12.9 113 142 A F T <> S+ 0 0 32 -3,-1.3 4,-1.6 2,-0.1 3,-0.4 0.876 76.3 65.5 -76.8 -38.6 16.2 45.0 15.0 114 143 A V H >X S+ 0 0 0 -4,-0.7 4,-1.6 1,-0.2 3,-1.2 0.940 101.2 43.4 -52.7 -67.4 19.9 44.1 14.8 115 144 A P H 3> S+ 0 0 75 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.734 111.2 58.5 -54.2 -26.0 21.6 47.0 16.6 116 145 A A H 3> S+ 0 0 26 -4,-0.5 4,-1.5 -3,-0.4 -2,-0.2 0.864 103.2 51.9 -71.6 -37.7 18.9 46.8 19.3 117 146 A I H X S+ 0 0 24 -4,-2.3 4,-2.7 1,-0.2 3,-1.0 0.917 115.2 54.0 -57.8 -47.0 23.5 42.5 30.7 125 154 A M H 3X S+ 0 0 6 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.885 105.3 51.4 -58.5 -44.4 26.9 40.9 29.9 126 155 A A H 3< S+ 0 0 77 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.609 119.3 35.5 -74.3 -12.7 29.0 43.8 31.3 127 156 A E H << S+ 0 0 102 -3,-1.0 -2,-0.2 -4,-0.7 -1,-0.2 0.759 116.3 48.8-107.3 -37.0 27.2 43.8 34.6 128 157 A N H < S+ 0 0 63 -4,-2.7 2,-0.6 1,-0.2 -3,-0.2 0.896 118.2 37.3 -75.4 -43.2 26.3 40.2 35.3 129 158 A W < + 0 0 13 -4,-1.6 -1,-0.2 -5,-0.3 5,-0.0 -0.960 67.9 142.5-108.8 118.5 29.8 38.8 34.6 130 159 A K + 0 0 163 -2,-0.6 -1,-0.1 -3,-0.1 -2,-0.1 0.661 41.2 86.5-125.6 -32.7 32.5 41.1 35.8 131 160 A E S S- 0 0 54 1,-0.1 3,-0.2 2,-0.1 0, 0.0 -0.254 79.6-120.2 -70.3 160.7 35.4 39.1 37.2 132 161 A D S S+ 0 0 121 1,-0.3 2,-0.4 311,-0.0 311,-0.2 0.782 105.1 27.3 -70.5 -27.6 38.2 37.8 35.0 133 162 A E S S+ 0 0 56 309,-0.1 2,-0.3 2,-0.0 -1,-0.3 -0.978 81.4 155.5-138.5 124.3 37.3 34.3 36.0 134 163 A G E -G 441 0C 13 307,-1.2 307,-1.7 -2,-0.4 2,-0.5 -0.932 37.5-126.0-146.5 167.1 33.8 33.2 37.1 135 164 A V E +G 440 0C 95 -2,-0.3 2,-0.3 305,-0.2 305,-0.2 -0.956 36.4 162.8-120.9 113.7 31.3 30.4 37.4 136 165 A I E -G 439 0C 27 303,-1.9 303,-2.1 -2,-0.5 2,-0.7 -0.882 39.9-117.1-128.4 159.2 27.8 30.8 35.9 137 166 A N E >> -G 438 0C 27 -2,-0.3 4,-1.3 301,-0.2 3,-0.6 -0.858 21.7-160.2 -98.4 109.8 24.9 28.6 34.9 138 167 A L H >> S+ 0 0 9 299,-1.1 4,-1.9 -2,-0.7 3,-0.8 0.905 86.5 54.0 -56.3 -50.4 24.4 28.8 31.1 139 168 A L H 3> S+ 0 0 41 1,-0.3 4,-0.5 2,-0.2 -1,-0.2 0.809 112.2 45.3 -57.9 -32.7 20.8 27.6 30.9 140 169 A E H <> S+ 0 0 141 -3,-0.6 4,-0.5 1,-0.2 -1,-0.3 0.711 113.4 51.0 -82.4 -21.4 19.7 30.2 33.4 141 170 A D H > - 0 0 16 -2,-0.3 4,-1.6 1,-0.1 3,-1.0 -0.356 25.9-110.4 -76.6 154.3 7.2 50.7 22.4 157 186 A E H 3> S+ 0 0 141 1,-0.3 4,-0.5 2,-0.2 3,-0.1 0.847 120.8 46.4 -48.2 -40.0 9.3 53.2 24.4 158 187 A D H 3> S+ 0 0 43 1,-0.2 4,-0.7 2,-0.2 -1,-0.3 0.715 108.0 55.5 -79.7 -22.6 6.1 54.1 26.4 159 188 A L H <> S+ 0 0 8 -3,-1.0 4,-0.5 1,-0.2 -1,-0.2 0.716 101.9 56.8 -83.1 -22.9 5.0 50.5 26.9 160 189 A R H < S+ 0 0 104 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.697 98.0 63.4 -79.3 -20.5 8.3 49.5 28.5 161 190 A K H < S+ 0 0 158 -4,-0.5 -1,-0.2 -5,-0.2 -2,-0.2 0.877 108.8 38.3 -69.8 -39.8 7.9 52.2 31.2 162 191 A R H < S+ 0 0 117 -4,-0.7 2,-0.3 1,-0.3 -1,-0.2 0.538 127.4 38.4 -87.5 -15.4 4.7 50.6 32.6 163 192 A L S < S- 0 0 14 -4,-0.5 -1,-0.3 44,-0.0 2,-0.1 -0.924 72.9-159.0-136.8 117.9 6.2 47.2 32.2 164 193 A N > - 0 0 83 -2,-0.3 4,-1.3 -3,-0.2 -3,-0.1 -0.399 28.7-116.2 -80.2 168.0 9.8 46.2 32.7 165 194 A A H > S+ 0 0 30 2,-0.2 4,-1.7 3,-0.1 -1,-0.1 0.968 110.6 50.2 -69.3 -55.8 11.4 43.1 31.2 166 195 A R H >> S+ 0 0 189 1,-0.2 4,-1.2 2,-0.2 3,-0.6 0.938 110.6 48.5 -45.1 -63.4 12.1 41.3 34.4 167 196 A H H 3> S+ 0 0 60 1,-0.2 4,-1.5 2,-0.2 3,-0.4 0.861 107.5 56.0 -48.9 -45.1 8.6 41.7 35.9 168 197 A F H 3X S+ 0 0 6 -4,-1.3 4,-1.6 1,-0.2 -1,-0.2 0.898 100.6 57.3 -59.7 -43.0 6.9 40.5 32.7 169 198 A A H < S+ 0 0 4 -4,-1.0 3,-1.0 1,-0.2 -1,-0.2 0.906 106.7 54.5 -62.0 -39.6 0.3 31.0 33.6 176 205 A E H >< S+ 0 0 56 -4,-1.6 3,-4.0 1,-0.3 -1,-0.2 0.879 94.6 64.7 -62.1 -40.0 2.6 28.0 32.8 177 206 A S H 3< S+ 0 0 61 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.757 86.7 74.5 -62.1 -18.7 2.3 26.3 36.1 178 207 A S T << S+ 0 0 26 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.762 72.8 112.6 -61.8 -22.8 -1.3 25.9 35.1 179 208 A L < - 0 0 45 -3,-4.0 -3,-0.0 -4,-0.2 14,-0.0 -0.288 61.2-147.7 -56.9 134.6 0.1 23.2 32.8 180 209 A I > - 0 0 91 3,-0.1 3,-0.8 2,-0.0 2,-0.4 -0.910 3.8-153.1-110.3 118.8 -1.0 19.8 33.8 181 210 A P T 3 S+ 0 0 109 0, 0.0 3,-0.1 0, 0.0 246,-0.0 -0.713 83.5 17.3 -86.8 136.5 1.2 16.9 33.2 182 211 A A T 3 S+ 0 0 96 -2,-0.4 2,-2.4 1,-0.2 -2,-0.0 0.530 80.0 138.5 82.5 6.1 -0.5 13.5 32.8 183 212 A A < - 0 0 38 -3,-0.8 -1,-0.2 4,-0.1 2,-0.1 -0.458 37.4-177.1 -83.4 67.6 -3.8 15.3 32.2 184 213 A V - 0 0 70 -2,-2.4 2,-0.1 2,-0.2 -140,-0.0 -0.367 35.8 -55.3 -70.3 143.8 -4.5 12.8 29.4 185 214 A F S S+ 0 0 89 1,-0.2 -1,-0.1 2,-0.1 -112,-0.0 -0.418 120.1 31.7 -61.1 130.5 -7.6 13.1 27.3 186 215 A M 0 0 128 -2,-0.1 -1,-0.2 -3,-0.1 -2,-0.2 0.529 360.0 360.0-120.4 150.3 -9.9 13.2 28.8 187 216 A P 0 0 122 0, 0.0 -2,-0.1 0, 0.0 -4,-0.1 0.499 360.0 360.0 -6.2 360.0 -9.9 14.7 32.2 188 ! 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 0.0 189 221 A L 0 0 147 0, 0.0 2,-0.7 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 108.3 -11.8 22.9 33.9 190 222 A P - 0 0 93 0, 0.0 -12,-0.0 0, 0.0 0, 0.0 -0.833 360.0-167.2 -94.9 110.9 -9.9 25.7 35.6 191 223 A L >> - 0 0 83 -2,-0.7 3,-2.6 -13,-0.1 4,-1.4 -0.252 43.8 -81.0 -86.0 172.9 -8.2 24.6 38.9 192 224 A P H 3> S+ 0 0 108 0, 0.0 4,-1.2 0, 0.0 3,-0.2 0.833 135.9 52.1 -47.2 -39.9 -6.6 26.7 41.7 193 225 A Q H 3> S+ 0 0 37 1,-0.2 4,-1.3 2,-0.2 -15,-0.2 0.753 108.3 52.5 -66.2 -24.6 -3.5 26.9 39.6 194 226 A S H <> S+ 0 0 17 -3,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.687 98.6 65.0 -79.8 -21.4 -5.9 28.1 36.9 195 227 A A H X S+ 0 0 37 -4,-1.4 4,-1.7 -3,-0.2 -2,-0.2 0.870 103.2 46.0 -67.7 -38.2 -7.1 30.7 39.5 196 228 A R H X S+ 0 0 131 -4,-1.2 4,-2.7 2,-0.2 -2,-0.2 0.919 110.2 53.8 -65.7 -45.2 -3.7 32.3 39.4 197 229 A C H X S+ 0 0 9 -4,-1.3 4,-1.4 1,-0.2 -2,-0.2 0.867 106.0 54.4 -56.7 -38.2 -3.7 32.1 35.6 198 230 A R H X S+ 0 0 168 -4,-2.1 4,-1.3 1,-0.2 -1,-0.2 0.941 110.9 44.8 -58.7 -49.6 -7.1 34.0 35.7 199 231 A E H X S+ 0 0 126 -4,-1.7 4,-2.1 1,-0.2 5,-0.3 0.926 105.5 60.2 -62.1 -49.2 -5.5 36.8 37.8 200 232 A A H X S+ 0 0 6 -4,-2.7 4,-1.3 1,-0.2 -1,-0.2 0.863 106.2 45.9 -50.3 -46.8 -2.4 37.2 35.7 201 233 A R H X S+ 0 0 34 -4,-1.4 4,-3.0 2,-0.2 -1,-0.2 0.874 108.7 55.7 -67.6 -39.1 -4.2 38.0 32.5 202 234 A A H X S+ 0 0 52 -4,-1.3 4,-2.7 -3,-0.2 -1,-0.2 0.909 108.5 47.9 -59.3 -43.9 -6.5 40.5 34.2 203 235 A E H X S+ 0 0 93 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.813 115.8 45.2 -65.7 -31.2 -3.5 42.4 35.5 204 236 A L H X S+ 0 0 19 -4,-1.3 4,-0.9 -5,-0.3 -2,-0.2 0.806 112.1 52.0 -80.5 -31.8 -2.0 42.3 32.0 205 237 A Q H X S+ 0 0 70 -4,-3.0 4,-0.9 2,-0.2 3,-0.2 0.903 109.4 49.6 -70.1 -42.5 -5.4 43.3 30.5 206 238 A K H >X S+ 0 0 129 -4,-2.7 3,-1.0 1,-0.2 4,-0.9 0.952 106.3 53.8 -60.5 -53.6 -5.8 46.3 32.8 207 239 A I H 3X S+ 0 0 23 -4,-1.4 4,-1.1 1,-0.3 -1,-0.2 0.771 100.6 63.2 -56.9 -28.6 -2.3 47.8 32.2 208 240 A L H 3X S+ 0 0 28 -4,-0.9 4,-1.0 -3,-0.2 3,-0.3 0.890 96.6 57.3 -63.9 -40.6 -2.9 47.7 28.4 209 241 A G H XX S+ 0 0 23 -3,-1.0 4,-1.6 -4,-0.9 3,-0.5 0.876 101.8 54.4 -58.8 -42.0 -5.8 50.2 28.7 210 242 A E H 3X S+ 0 0 71 -4,-0.9 4,-1.2 1,-0.2 -1,-0.2 0.851 105.6 52.3 -63.4 -36.6 -3.7 52.9 30.4 211 243 A I H 3X S+ 0 0 24 -4,-1.1 4,-0.7 -3,-0.3 -1,-0.2 0.744 106.8 55.9 -71.7 -23.2 -1.0 52.9 27.6 212 244 A I H S+ 0 0 113 -4,-0.9 5,-1.2 1,-0.2 -2,-0.3 0.863 112.8 53.9 -66.3 -39.3 -0.2 61.5 20.9 219 251 A E H >X5S+ 0 0 59 -4,-3.6 3,-0.9 3,-0.2 4,-0.6 0.919 106.9 65.1 -61.2 -39.9 -1.5 59.2 18.2 220 252 A A T 3<5S+ 0 0 49 -4,-4.4 3,-0.2 1,-0.2 0, 0.0 -0.482 91.6 48.2 -68.8 153.3 -3.6 62.3 17.7 221 253 A S T 345S- 0 0 103 1,-0.2 -1,-0.2 -2,-0.1 -2,-0.1 0.475 129.6 -86.0 84.2 4.7 -1.4 65.2 16.6 222 254 A K T <45 - 0 0 158 -3,-0.9 -2,-0.2 1,-0.1 -3,-0.2 0.957 52.4-143.1 63.5 53.1 0.1 62.8 14.1 223 255 A D << - 0 0 56 -5,-1.2 -1,-0.1 -4,-0.6 -2,-0.1 -0.236 4.2-141.1 -54.6 132.0 2.7 61.3 16.4 224 256 A N S S+ 0 0 146 1,-0.1 -1,-0.1 -3,-0.1 -2,-0.0 0.858 86.6 48.5 -64.4 -41.7 5.9 60.7 14.3 225 257 A N + 0 0 97 1,-0.1 -1,-0.1 2,-0.0 -2,-0.0 0.985 63.1 134.8 -71.3 -64.5 7.1 57.4 15.7 226 258 A T + 0 0 82 1,-0.2 -1,-0.1 5,-0.0 -2,-0.1 -0.250 17.6 128.3 50.1-132.0 4.1 55.0 15.8 227 259 A S + 0 0 100 1,-0.2 -1,-0.2 2,-0.1 2,-0.0 0.354 29.6 147.1 75.9 -4.6 5.4 51.6 14.5 228 260 A D > - 0 0 13 1,-0.2 4,-3.1 2,-0.0 -1,-0.2 -0.357 52.5-135.7 -65.4 142.2 4.3 49.4 17.3 229 261 A L H > S+ 0 0 26 -75,-0.7 4,-2.4 1,-0.2 5,-0.2 0.945 111.2 52.8 -62.8 -41.4 3.3 46.0 16.3 230 262 A L H > S+ 0 0 18 -76,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.929 105.6 52.4 -59.5 -41.9 0.3 46.5 18.6 231 263 A G H >> S+ 0 0 11 1,-0.3 4,-1.6 2,-0.2 3,-1.0 0.976 107.8 51.0 -59.9 -46.9 -0.5 49.7 16.8 232 264 A G H 3X S+ 0 0 22 -4,-3.1 4,-1.1 1,-0.3 -1,-0.3 0.873 109.2 53.0 -54.1 -35.1 -0.4 47.7 13.6 233 265 A L H 3< S+ 0 0 3 -4,-2.4 -1,-0.3 1,-0.2 11,-0.3 0.808 101.8 59.0 -68.6 -31.1 -2.7 45.3 15.3 234 266 A L H << S+ 0 0 85 -4,-2.0 10,-0.3 -3,-1.0 -1,-0.2 0.879 103.9 51.0 -65.0 -38.9 -5.1 48.2 16.2 235 267 A K H < S+ 0 0 151 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.839 82.1 117.3 -68.7 -36.0 -5.6 49.1 12.5 236 268 A A < - 0 0 19 -4,-1.1 8,-0.7 -5,-0.2 2,-0.5 0.035 51.9-154.6 -38.9 134.8 -6.4 45.5 11.5 237 269 A V B -I 243 0D 86 6,-0.2 6,-0.2 4,-0.0 -1,-0.1 -0.973 13.7-123.1-121.8 126.3 -10.0 45.2 10.1 238 270 A Y - 0 0 32 4,-4.1 3,-0.4 -2,-0.5 4,-0.2 -0.255 30.6-110.4 -62.6 154.2 -12.0 42.0 10.2 239 271 A R S S+ 0 0 216 1,-0.3 -1,-0.1 2,-0.2 -146,-0.0 0.866 117.2 51.5 -58.0 -42.9 -13.3 40.8 6.8 240 272 A D S S- 0 0 131 1,-0.1 -1,-0.3 2,-0.1 -2,-0.0 0.872 130.9 -89.7 -62.8 -36.6 -16.9 41.5 7.5 241 273 A G S S+ 0 0 54 -3,-0.4 2,-0.3 1,-0.3 -2,-0.2 0.628 83.2 121.3 129.2 40.8 -16.0 45.1 8.5 242 274 A T - 0 0 69 -4,-0.2 -4,-4.1 0, 0.0 -1,-0.3 -0.921 51.0-125.5-129.1 154.6 -15.2 45.2 12.2 243 275 A R B -I 237 0D 172 -2,-0.3 -6,-0.2 -6,-0.2 -8,-0.1 -0.567 37.5 -88.4 -96.9 162.0 -12.2 46.2 14.4 244 276 A M - 0 0 25 -8,-0.7 2,-0.2 -10,-0.3 -1,-0.1 -0.358 36.2-130.6 -72.6 145.6 -10.4 44.1 17.0 245 277 A S > - 0 0 55 1,-0.1 4,-2.1 -2,-0.1 3,-0.3 -0.596 23.6-112.2 -91.8 155.9 -11.5 44.1 20.7 246 278 A L H > S+ 0 0 61 1,-0.2 4,-2.8 -2,-0.2 5,-0.3 0.913 115.6 61.2 -49.4 -47.8 -9.1 44.6 23.6 247 279 A H H > S+ 0 0 65 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.907 108.2 40.9 -45.3 -55.0 -9.8 41.0 24.7 248 280 A E H > S+ 0 0 61 -3,-0.3 4,-2.7 2,-0.2 5,-0.2 0.937 112.6 52.3 -65.6 -50.4 -8.4 39.6 21.4 249 281 A V H X S+ 0 0 13 -4,-2.1 4,-2.3 1,-0.3 5,-0.2 0.938 108.7 52.6 -50.4 -50.8 -5.4 41.9 21.0 250 282 A C H X S+ 0 0 1 -4,-2.8 4,-1.8 -5,-0.2 -1,-0.3 0.899 110.2 49.8 -50.4 -44.8 -4.4 41.0 24.6 251 283 A G H X S+ 0 0 4 -4,-1.7 4,-2.3 -5,-0.3 -2,-0.2 0.949 108.4 49.9 -61.4 -53.0 -4.6 37.4 23.6 252 284 A M H X S+ 0 0 17 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.900 109.2 52.5 -54.3 -46.1 -2.5 37.6 20.4 253 285 A I H X S+ 0 0 18 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.935 109.2 48.2 -58.6 -50.1 0.3 39.5 22.2 254 286 A V H X S+ 0 0 0 -4,-1.8 4,-3.3 -5,-0.2 5,-0.2 0.914 108.1 56.8 -55.2 -45.5 0.6 36.9 25.0 255 287 A A H X S+ 0 0 30 -4,-2.3 4,-2.1 1,-0.2 5,-0.2 0.948 106.0 49.3 -51.2 -54.9 0.7 34.2 22.3 256 288 A A H X S+ 0 0 42 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.927 117.2 40.9 -50.3 -50.8 3.7 35.8 20.6 257 289 A M H X S+ 0 0 22 -4,-2.0 4,-1.1 1,-0.2 -1,-0.2 0.848 112.1 54.9 -70.7 -36.3 5.6 36.0 23.9 258 290 A F H < S+ 0 0 59 -4,-3.3 4,-0.5 -5,-0.2 -1,-0.2 0.873 108.8 47.1 -65.9 -39.0 4.6 32.6 25.3 259 291 A A H X S+ 0 0 67 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