==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE/LYASE INHIBITOR 30-JAN-12 4DI5 . COMPND 2 MOLECULE: 5-EPI-ARISTOLOCHENE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NICOTIANA TABACUM; . AUTHOR J.P.NOEL,C.STARKS,C.M.CRENSHAW . 535 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22775.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 399 74.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 0 0.0 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 . 14 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 291 54.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 2.4 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 0 1 0 3 2 1 3 2 4 0 0 0 1 0 0 0 0 3 1 1 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 14 A V 0 0 72 0, 0.0 294,-0.1 0, 0.0 293,-0.1 0.000 360.0 360.0 360.0 4.5 57.3 25.8 23.0 2 15 A R + 0 0 206 292,-0.5 2,-0.4 293,-0.0 292,-0.1 0.413 360.0 112.7-129.1 -0.7 57.1 25.6 26.8 3 16 A P - 0 0 42 0, 0.0 2,-0.9 0, 0.0 290,-0.0 -0.639 63.0-133.9 -75.1 131.0 53.8 24.0 27.8 4 17 A V - 0 0 129 -2,-0.4 2,-0.4 2,-0.0 290,-0.1 -0.759 21.0-155.2 -87.1 103.1 54.2 20.6 29.4 5 18 A A - 0 0 43 -2,-0.9 2,-0.5 288,-0.2 288,-0.0 -0.627 9.6-150.9 -80.3 130.5 51.7 18.3 27.7 6 19 A D + 0 0 147 -2,-0.4 2,-0.7 2,-0.0 -1,-0.1 -0.300 37.3 156.8 -95.1 48.0 50.6 15.3 29.7 7 20 A F - 0 0 60 -2,-0.5 509,-0.1 242,-0.1 -2,-0.1 -0.676 41.3-132.5 -79.2 114.6 49.9 13.1 26.7 8 21 A S - 0 0 47 -2,-0.7 244,-0.5 507,-0.3 2,-0.1 -0.304 31.1-116.0 -51.1 144.7 50.0 9.4 27.5 9 22 A P - 0 0 102 0, 0.0 -1,-0.1 0, 0.0 242,-0.1 -0.459 48.1 -59.2 -85.9 168.3 52.2 7.7 24.8 10 23 A S - 0 0 30 1,-0.2 3,-0.2 -2,-0.1 243,-0.1 -0.096 39.6-147.7 -42.9 133.5 50.9 5.1 22.4 11 24 A L S S+ 0 0 66 1,-0.2 -1,-0.2 -3,-0.1 242,-0.1 0.717 89.4 55.9 -72.2 -21.9 49.5 2.0 24.1 12 25 A W S > S- 0 0 13 1,-0.2 3,-1.7 2,-0.0 -1,-0.2 0.605 70.3-173.4 -99.1 -18.6 50.7 -0.2 21.3 13 26 A G T 3 S- 0 0 57 1,-0.2 3,-0.3 -3,-0.2 -1,-0.2 -0.302 71.7 -33.6 52.0-132.3 54.4 0.1 20.7 14 27 A D T >> S+ 0 0 102 1,-0.2 3,-3.0 2,-0.1 4,-0.5 0.348 100.6 115.5-101.9 6.1 55.4 -1.9 17.6 15 28 A Q T <4 S+ 0 0 112 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.672 83.7 43.6 -54.6 -15.1 52.9 -4.7 18.0 16 29 A F T 34 S+ 0 0 17 -3,-0.3 -1,-0.3 -4,-0.1 219,-0.2 0.407 88.2 93.4-107.9 0.9 51.3 -3.6 14.7 17 30 A L T <4 S+ 0 0 31 -3,-3.0 2,-0.5 1,-0.1 219,-0.1 0.824 86.7 38.9 -68.7 -37.5 54.5 -3.0 12.8 18 31 A S < + 0 0 98 -4,-0.5 2,-0.3 -3,-0.1 -1,-0.1 -0.962 57.7 162.8-120.6 127.2 54.7 -6.4 11.1 19 32 A F - 0 0 53 -2,-0.5 2,-0.7 210,-0.1 214,-0.1 -0.903 13.6-169.3-141.4 120.7 52.0 -8.6 9.8 20 33 A S - 0 0 104 -2,-0.3 -2,-0.0 2,-0.0 2,-0.0 -0.903 24.7-132.0-108.6 104.3 52.6 -11.4 7.4 21 34 A I - 0 0 48 -2,-0.7 2,-1.7 1,-0.1 3,-0.1 -0.312 12.2-129.1 -58.2 128.7 49.4 -12.8 5.9 22 35 A K >> - 0 0 153 1,-0.2 4,-2.6 2,-0.1 3,-0.8 -0.628 25.9-166.2 -75.4 85.2 49.1 -16.6 6.0 23 36 A N H 3> S+ 0 0 92 -2,-1.7 4,-1.7 1,-0.3 -1,-0.2 0.694 81.9 54.3 -53.9 -23.8 48.3 -16.8 2.3 24 37 A Q H 3> S+ 0 0 172 2,-0.2 4,-1.9 3,-0.1 -1,-0.3 0.905 110.4 44.1 -77.1 -42.9 47.1 -20.4 2.7 25 38 A V H <> S+ 0 0 46 -3,-0.8 4,-3.2 2,-0.2 5,-0.3 0.960 113.9 52.7 -61.8 -50.1 44.6 -19.6 5.5 26 39 A A H X S+ 0 0 12 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.893 110.9 45.4 -49.9 -46.8 43.5 -16.6 3.5 27 40 A E H X S+ 0 0 126 -4,-1.7 4,-2.0 -5,-0.2 -1,-0.2 0.833 114.0 49.5 -72.7 -31.6 42.9 -18.7 0.4 28 41 A K H X S+ 0 0 136 -4,-1.9 4,-2.4 2,-0.2 5,-0.3 0.972 112.9 46.1 -66.5 -58.1 41.1 -21.4 2.4 29 42 A Y H X S+ 0 0 42 -4,-3.2 4,-2.2 1,-0.2 -2,-0.2 0.921 113.8 50.5 -46.8 -51.1 38.9 -18.8 4.1 30 43 A A H X S+ 0 0 34 -4,-2.7 4,-1.6 -5,-0.3 -1,-0.2 0.921 109.5 50.0 -58.7 -44.9 38.2 -17.1 0.8 31 44 A K H X S+ 0 0 167 -4,-2.0 4,-1.1 1,-0.2 3,-0.2 0.928 111.7 45.8 -62.7 -47.7 37.2 -20.3 -1.0 32 45 A E H X S+ 0 0 59 -4,-2.4 4,-2.3 1,-0.2 3,-0.5 0.910 108.6 58.0 -62.0 -41.5 34.7 -21.5 1.7 33 46 A I H X S+ 0 0 6 -4,-2.2 4,-3.8 -5,-0.3 5,-0.3 0.854 96.8 60.8 -57.2 -39.4 33.2 -18.1 1.8 34 47 A E H X S+ 0 0 106 -4,-1.6 4,-2.1 1,-0.2 -1,-0.3 0.934 110.3 43.2 -53.2 -42.8 32.4 -18.1 -1.9 35 48 A A H X S+ 0 0 49 -4,-1.1 4,-2.3 -3,-0.5 -2,-0.2 0.907 115.1 45.9 -70.5 -44.7 30.2 -21.2 -1.1 36 49 A L H X S+ 0 0 9 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.889 110.8 55.9 -68.1 -36.5 28.7 -19.8 2.1 37 50 A K H X S+ 0 0 37 -4,-3.8 4,-2.7 -5,-0.2 -2,-0.2 0.955 108.4 47.3 -55.9 -51.7 28.0 -16.5 0.2 38 51 A E H X S+ 0 0 92 -4,-2.1 4,-2.0 -5,-0.3 -2,-0.2 0.907 112.1 48.6 -60.2 -44.5 26.1 -18.4 -2.5 39 52 A Q H X S+ 0 0 90 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.936 112.3 49.8 -59.4 -45.0 24.1 -20.4 0.1 40 53 A T H X S+ 0 0 0 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.886 106.5 55.8 -63.1 -38.5 23.3 -17.1 1.9 41 54 A R H X S+ 0 0 48 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.932 107.4 48.8 -57.8 -46.3 22.2 -15.5 -1.4 42 55 A N H < S+ 0 0 94 -4,-2.0 4,-0.3 1,-0.2 -1,-0.2 0.804 104.5 59.9 -65.0 -32.2 19.7 -18.3 -2.0 43 56 A M H >< S+ 0 0 46 -4,-1.8 3,-0.9 1,-0.2 -1,-0.2 0.933 108.4 45.0 -56.1 -46.7 18.4 -17.8 1.5 44 57 A L H 3< S+ 0 0 4 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.892 112.8 50.0 -64.9 -40.4 17.6 -14.2 0.5 45 58 A L T 3< S+ 0 0 98 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.384 79.5 131.0 -82.9 4.1 16.0 -15.3 -2.8 46 59 A A < - 0 0 46 -3,-0.9 3,-0.3 -4,-0.3 2,-0.2 -0.374 54.9-130.6 -60.1 136.1 13.8 -17.9 -1.1 47 60 A T S S+ 0 0 131 1,-0.2 -1,-0.1 -2,-0.0 -2,-0.0 -0.498 76.3 22.5 -90.8 156.8 10.3 -17.5 -2.3 48 61 A G S S+ 0 0 87 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.927 76.8 160.6 53.3 54.0 7.1 -17.3 -0.2 49 62 A M - 0 0 63 -3,-0.3 -1,-0.2 1,-0.1 5,-0.1 -0.835 45.2-107.3 -98.3 142.1 8.7 -16.2 3.1 50 63 A K > - 0 0 128 -2,-0.4 4,-1.4 1,-0.1 5,-0.2 -0.257 30.3-116.7 -56.0 154.7 6.7 -14.6 5.8 51 64 A L H >> S+ 0 0 31 1,-0.2 4,-2.3 2,-0.2 3,-0.9 0.975 114.8 50.4 -59.2 -53.8 7.3 -10.9 6.2 52 65 A A H 3> S+ 0 0 8 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.779 109.3 51.5 -58.8 -31.2 8.7 -11.2 9.7 53 66 A D H 3> S+ 0 0 84 2,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.781 109.5 50.0 -76.6 -27.3 11.1 -14.0 8.6 54 67 A T H S+ 0 0 0 -4,-2.8 5,-1.7 -5,-0.2 6,-0.7 0.903 114.9 48.3 -58.0 -36.2 22.8 -10.8 7.9 62 75 A E H ><5S+ 0 0 34 -4,-2.3 3,-1.4 -5,-0.3 5,-0.3 0.948 112.5 45.4 -70.8 -46.1 23.2 -7.0 8.6 63 76 A R H 3<5S+ 0 0 28 -4,-3.3 135,-0.3 1,-0.3 134,-0.2 0.778 106.5 60.4 -67.4 -26.9 24.1 -7.4 12.3 64 77 A L T 3<5S- 0 0 2 -4,-2.4 -1,-0.3 -5,-0.2 156,-0.2 0.433 112.6-122.1 -78.7 -0.8 26.6 -10.3 11.3 65 78 A G T < 5S+ 0 0 6 -3,-1.4 3,-0.2 -5,-0.2 -3,-0.2 0.635 86.9 104.3 73.5 16.0 28.4 -7.7 9.2 66 79 A I > < + 0 0 1 -5,-1.7 3,-1.7 1,-0.1 4,-0.2 0.318 41.8 103.2-109.4 6.8 28.1 -9.6 5.9 67 80 A S G > + 0 0 32 -6,-0.7 3,-2.1 -5,-0.3 7,-0.2 0.759 63.4 76.9 -64.3 -22.3 25.3 -7.5 4.3 68 81 A Y G 3 S+ 0 0 29 1,-0.3 3,-0.4 -3,-0.2 -1,-0.3 0.577 88.0 60.7 -66.6 -7.6 27.8 -5.8 2.0 69 82 A H G < S+ 0 0 37 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.598 110.1 40.5 -86.1 -16.4 27.8 -8.9 -0.1 70 83 A F <> + 0 0 0 -3,-2.1 4,-2.6 -4,-0.2 5,-0.2 -0.292 67.5 133.2-131.8 46.7 24.1 -8.6 -0.8 71 84 A E H > S+ 0 0 115 -3,-0.4 4,-1.9 2,-0.2 5,-0.2 0.946 82.0 41.5 -65.9 -48.5 23.4 -4.9 -1.4 72 85 A K H > S+ 0 0 135 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.976 116.9 48.0 -59.2 -56.8 21.3 -5.5 -4.5 73 86 A E H > S+ 0 0 33 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.897 115.0 44.9 -53.1 -46.0 19.5 -8.5 -3.0 74 87 A I H X S+ 0 0 3 -4,-2.6 4,-1.6 -7,-0.2 -1,-0.2 0.847 114.3 50.8 -70.7 -31.3 18.7 -6.7 0.3 75 88 A D H >X S+ 0 0 43 -4,-1.9 4,-3.3 -5,-0.2 3,-0.6 0.991 106.9 50.6 -69.3 -57.9 17.7 -3.6 -1.6 76 89 A D H 3X S+ 0 0 69 -4,-2.9 4,-2.4 1,-0.3 -2,-0.2 0.862 112.5 49.4 -46.8 -42.9 15.2 -5.3 -4.0 77 90 A I H 3X S+ 0 0 20 -4,-1.7 4,-1.9 -5,-0.3 -1,-0.3 0.863 113.3 44.2 -67.5 -39.7 13.5 -7.0 -1.1 78 91 A L H < S+ 0 0 2 -4,-1.9 3,-0.6 1,-0.2 4,-0.5 0.836 110.6 51.7 -66.4 -32.8 8.3 -4.4 1.2 82 95 A Y H >< S+ 0 0 76 -4,-2.4 3,-1.1 -3,-0.4 -2,-0.2 0.942 108.5 48.9 -68.2 -50.5 8.1 -0.6 1.1 83 96 A N T 3< S+ 0 0 114 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.396 106.0 61.3 -72.2 1.7 5.9 -0.4 -1.9 84 97 A Q T < S- 0 0 106 -3,-0.6 -1,-0.2 -4,-0.2 -2,-0.2 0.608 85.4-147.1-103.6 -14.7 3.5 -3.0 -0.4 85 98 A N < - 0 0 131 -3,-1.1 -3,-0.1 -4,-0.5 -2,-0.1 0.920 40.4-130.0 35.1 91.4 2.4 -1.2 2.8 86 99 A S - 0 0 33 -5,-0.3 -1,-0.1 2,-0.1 -5,-0.0 -0.032 24.7-139.8 -91.3 171.6 2.2 -4.5 4.7 87 100 A N S S+ 0 0 147 2,-0.0 2,-0.6 1,-0.0 -1,-0.1 -0.091 71.2 99.3-120.8 30.0 -0.1 -6.5 6.9 88 101 A C + 0 0 38 5,-0.1 -2,-0.1 1,-0.1 -1,-0.0 -0.952 47.7 165.9-107.2 109.5 2.2 -8.1 9.5 89 102 A N + 0 0 51 -2,-0.6 2,-0.2 4,-0.1 -1,-0.1 -0.149 18.0 125.9-129.4 36.4 1.5 -5.6 12.3 90 103 A D S > S- 0 0 75 1,-0.1 4,-2.3 26,-0.0 3,-0.2 -0.659 71.2-108.8 -84.7 154.7 2.7 -6.8 15.7 91 104 A L H > S+ 0 0 3 -2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.899 115.5 53.4 -50.6 -49.0 5.0 -4.3 17.4 92 105 A C H > S+ 0 0 20 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.926 114.2 40.6 -52.3 -50.8 8.2 -6.4 17.0 93 106 A T H > S+ 0 0 10 -3,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.827 115.3 51.1 -74.0 -32.0 7.7 -6.7 13.2 94 107 A S H X S+ 0 0 0 -4,-2.3 4,-3.2 2,-0.2 -2,-0.2 0.938 109.5 47.8 -71.5 -50.6 6.5 -3.2 12.6 95 108 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.858 114.6 47.8 -56.8 -38.7 9.4 -1.4 14.5 96 109 A L H X S+ 0 0 2 -4,-1.5 4,-2.7 -5,-0.3 5,-0.3 0.892 111.7 49.7 -71.8 -41.2 11.9 -3.6 12.6 97 110 A Q H X S+ 0 0 2 -4,-1.9 4,-2.3 2,-0.2 5,-0.4 0.963 112.6 48.0 -56.3 -54.0 10.2 -2.9 9.3 98 111 A F H X S+ 0 0 0 -4,-3.2 4,-2.6 1,-0.2 5,-0.2 0.936 114.2 46.1 -53.3 -48.7 10.3 0.8 10.1 99 112 A R H X S+ 0 0 1 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.920 113.0 46.8 -65.8 -46.1 14.0 0.7 11.1 100 113 A L H X S+ 0 0 0 -4,-2.7 4,-0.9 2,-0.2 -1,-0.2 0.920 116.1 44.3 -66.2 -43.5 15.3 -1.4 8.1 101 114 A L H ><>S+ 0 0 0 -4,-2.3 5,-2.6 -5,-0.3 3,-0.9 0.959 115.0 48.2 -66.2 -50.8 13.5 0.7 5.5 102 115 A R H ><5S+ 0 0 10 -4,-2.6 3,-1.9 -5,-0.4 -2,-0.2 0.911 108.3 53.7 -55.1 -43.0 14.4 4.0 7.1 103 116 A Q H 3<5S+ 0 0 44 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.745 110.4 49.9 -65.8 -20.2 18.1 3.0 7.4 104 117 A H T <<5S- 0 0 48 -3,-0.9 -1,-0.3 -4,-0.9 -2,-0.2 0.275 125.8-102.1-101.3 6.9 18.0 2.2 3.7 105 118 A G T < 5S+ 0 0 1 -3,-1.9 379,-3.1 1,-0.2 2,-0.8 0.463 74.3 141.6 92.0 2.2 16.4 5.6 2.8 106 119 A F < - 0 0 6 -5,-2.6 2,-3.5 -6,-0.2 -1,-0.2 -0.688 49.7-140.9 -80.1 108.9 12.8 4.3 2.3 107 120 A N + 0 0 81 -2,-0.8 -1,-0.1 377,-0.2 -5,-0.1 -0.183 30.5 177.7 -71.0 57.0 10.6 7.0 3.7 108 121 A I - 0 0 9 -2,-3.5 -26,-0.0 -10,-0.2 -3,-0.0 -0.364 36.3-105.3 -58.8 137.1 8.1 4.5 5.3 109 122 A S > - 0 0 52 1,-0.1 3,-1.0 2,-0.0 -1,-0.1 -0.363 12.5-138.1 -67.6 142.5 5.4 6.5 7.2 110 123 A P G > S+ 0 0 19 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.394 88.3 94.5 -79.3 5.5 5.6 6.5 11.0 111 124 A E G > + 0 0 118 1,-0.3 3,-2.2 2,-0.2 4,-0.4 0.699 62.7 82.6 -66.7 -17.7 1.8 6.0 11.0 112 125 A I G < S+ 0 0 26 -3,-1.0 3,-0.3 1,-0.3 -1,-0.3 0.767 85.8 57.6 -56.3 -24.8 2.6 2.3 11.3 113 126 A F G X S+ 0 0 0 -3,-1.5 3,-1.1 1,-0.2 -1,-0.3 0.421 79.9 87.8 -89.0 -1.7 3.0 2.9 15.0 114 127 A S G X S+ 0 0 47 -3,-2.2 3,-3.0 1,-0.2 -1,-0.2 0.946 78.2 62.9 -64.5 -46.4 -0.5 4.3 15.6 115 128 A K G 3 S+ 0 0 92 -4,-0.4 -1,-0.2 -3,-0.3 -2,-0.1 0.626 103.8 52.9 -51.8 -11.6 -2.1 0.9 16.2 116 129 A F G < S+ 0 0 15 -3,-1.1 8,-3.2 2,-0.1 2,-0.3 0.390 99.9 76.0-105.7 1.5 0.2 0.7 19.2 117 130 A Q B < S-A 123 0A 19 -3,-3.0 6,-0.2 6,-0.3 -3,-0.0 -0.833 74.9-122.4-116.5 153.1 -0.8 4.0 20.9 118 131 A D > - 0 0 69 4,-2.9 3,-0.9 -2,-0.3 -1,-0.1 0.083 47.5 -85.7 -70.9-168.3 -3.7 5.2 22.8 119 132 A E T 3 S+ 0 0 202 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.689 128.1 62.9 -74.0 -19.0 -5.9 8.1 21.8 120 133 A N T 3 S- 0 0 112 2,-0.2 -1,-0.2 1,-0.0 3,-0.1 0.426 117.0-110.5 -85.9 -0.0 -3.4 10.4 23.6 121 134 A G S < S+ 0 0 38 -3,-0.9 2,-0.4 1,-0.3 32,-0.2 0.718 78.3 129.5 73.7 20.5 -0.5 9.4 21.3 122 135 A K - 0 0 91 30,-0.1 -4,-2.9 31,-0.0 -1,-0.3 -0.868 68.4 -99.9-105.3 141.3 1.2 7.5 24.1 123 136 A F B -A 117 0A 11 -2,-0.4 2,-0.4 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-4,-1.0 3,-0.4 -3,-0.3 -2,-0.2 0.947 110.2 45.3 -69.6 -48.2 42.6 32.2 23.6 371 384 A I H <5S+ 0 0 93 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.932 116.4 45.3 -55.9 -50.6 45.3 34.9 24.0 372 385 A E H <5S- 0 0 138 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.649 107.5-125.0 -71.4 -15.6 42.9 37.8 24.1 373 386 A G T <5 + 0 0 26 -4,-0.9 2,-0.3 -3,-0.4 -3,-0.2 0.777 48.4 173.2 72.2 27.2 40.6 35.9 26.5 374 387 A Y < - 0 0 86 -5,-2.0 -1,-0.2 -6,-0.3 71,-0.1 -0.536 21.7-168.2 -74.3 128.4 37.8 36.4 24.0 375 388 A T - 0 0 18 -2,-0.3 71,-0.1 -3,-0.1 3,-0.1 -0.816 16.9-158.2-115.4 89.3 34.5 34.6 24.8 376 389 A P - 0 0 2 0, 0.0 2,-0.2 0, 0.0 79,-0.2 -0.024 25.7 -97.4 -61.1 163.3 32.3 34.9 21.7 377 390 A P > - 0 0 55 0, 0.0 4,-2.6 0, 0.0 3,-0.5 -0.536 46.1-103.9 -71.0 156.1 28.5 34.6 21.6 378 391 A V H > S+ 0 0 8 73,-0.4 4,-3.0 1,-0.3 5,-0.3 0.845 120.4 59.6 -56.6 -36.4 27.6 31.0 20.6 379 392 A S H > S+ 0 0 99 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.955 111.9 37.8 -52.8 -54.7 26.7 32.1 17.1 380 393 A E H > S+ 0 0 65 -3,-0.5 4,-1.1 2,-0.2 -1,-0.2 0.852 114.0 56.7 -69.7 -37.6 30.2 33.4 16.4 381 394 A Y H >X S+ 0 0 13 -4,-2.6 4,-3.9 1,-0.2 3,-0.7 0.946 110.3 43.8 -57.9 -50.4 31.8 30.6 18.3 382 395 A L H 3X S+ 0 0 29 -4,-3.0 4,-2.2 1,-0.3 5,-0.3 0.892 103.1 64.3 -62.1 -43.4 30.1 27.9 16.1 383 396 A S H 3< S+ 0 0 88 -4,-2.2 -1,-0.3 -5,-0.3 4,-0.2 0.831 120.2 26.5 -52.8 -28.8 30.9 29.9 13.0 384 397 A N H < S+ 0 0 22 -4,-2.2 3,-1.4 1,-0.2 5,-0.5 0.949 101.7 43.6 -56.6 -49.5 32.5 23.8 13.5 387 400 A A G >4 S+ 0 0 4 -3,-0.4 3,-1.9 -5,-0.3 6,-0.3 0.806 101.2 68.8 -68.6 -27.5 35.4 23.5 11.1 388 401 A T G 3< S+ 0 0 8 -4,-0.8 -1,-0.3 1,-0.3 -2,-0.2 0.497 82.7 73.3 -73.3 -1.1 38.0 22.9 13.9 389 402 A T G < S- 0 0 13 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.768 102.5-135.6 -69.4 -26.6 36.4 19.5 14.5 390 403 A T S <> S+ 0 0 16 -3,-1.9 4,-3.1 -4,-0.3 5,-0.2 0.391 70.4 123.3 83.2 2.8 38.1 18.7 11.2 391 404 A Y H > + 0 0 4 -5,-0.5 4,-2.3 2,-0.3 5,-0.3 0.842 67.2 50.5 -71.7 -35.5 34.9 17.0 10.1 392 405 A Y H > S+ 0 0 10 -6,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.922 116.7 47.7 -58.7 -40.6 34.3 19.0 6.9 393 406 A Y H > S+ 0 0 1 -6,-0.3 4,-2.8 -38,-0.2 -2,-0.3 0.934 111.9 45.2 -65.7 -50.6 37.9 18.0 6.2 394 407 A L H X S+ 0 0 4 -4,-3.1 4,-2.2 2,-0.2 -1,-0.2 0.899 111.7 52.9 -65.5 -39.3 37.7 14.3 7.0 395 408 A A H X S+ 0 0 0 -4,-2.3 4,-0.7 2,-0.2 -1,-0.2 0.933 112.1 45.0 -63.4 -44.7 34.5 13.8 5.1 396 409 A T H >< S+ 0 0 4 -4,-1.8 3,-1.5 -5,-0.3 4,-0.5 0.952 113.3 51.1 -60.5 -48.9 36.0 15.4 2.0 397 410 A T H >X S+ 0 0 0 -4,-2.8 3,-1.3 1,-0.3 4,-0.5 0.812 98.3 66.7 -55.6 -33.6 39.2 13.3 2.5 398 411 A S H 3< S+ 0 0 1 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.739 96.4 56.5 -66.9 -21.0 37.2 10.2 2.8 399 412 A Y T X< S+ 0 0 0 -3,-1.5 3,-1.3 -4,-0.7 6,-0.3 0.659 85.2 82.5 -80.2 -19.6 36.2 10.5 -0.9 400 413 A L T <4 S+ 0 0 0 -3,-1.3 -1,-0.2 -4,-0.5 -2,-0.1 0.945 96.4 39.3 -51.9 -55.5 39.7 10.6 -2.2 401 414 A G T 3< S+ 0 0 3 -4,-0.5 2,-0.9 -128,-0.2 -128,-0.5 0.474 90.4 105.6 -75.6 -2.5 40.3 6.9 -2.2 402 415 A M X - 0 0 1 -3,-1.3 3,-2.0 1,-0.2 -132,-0.1 -0.701 59.8-156.3 -89.0 108.4 36.7 6.1 -3.5 403 416 A K T 3 S+ 0 0 145 -2,-0.9 -1,-0.2 1,-0.3 -133,-0.0 0.747 89.5 51.3 -58.5 -27.6 37.0 5.1 -7.1 404 417 A S T 3 S+ 0 0 55 -3,-0.1 -1,-0.3 2,-0.0 2,-0.2 0.569 79.5 116.0 -88.4 -9.0 33.5 6.1 -7.9 405 418 A A < - 0 0 5 -3,-2.0 2,-0.2 -6,-0.3 -6,-0.0 -0.438 47.1-169.3 -65.5 128.7 33.6 9.6 -6.4 406 419 A T > - 0 0 63 -2,-0.2 4,-1.4 1,-0.0 3,-0.4 -0.484 37.8 -97.3-111.7 179.8 33.1 12.3 -9.1 407 420 A E H > S+ 0 0 70 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.863 122.0 58.0 -67.1 -36.7 33.5 16.1 -9.3 408 421 A Q H > S+ 0 0 138 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.770 102.4 55.7 -63.8 -27.2 29.7 16.5 -8.8 409 422 A D H > S+ 0 0 19 -3,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.930 110.1 43.5 -73.2 -42.7 30.1 14.6 -5.5 410 423 A F H X S+ 0 0 3 -4,-1.4 4,-2.8 2,-0.2 -2,-0.2 0.854 110.6 56.8 -68.1 -35.7 32.8 17.0 -4.2 411 424 A E H X S+ 0 0 110 -4,-2.5 4,-1.1 2,-0.2 -2,-0.2 0.971 108.7 46.6 -54.1 -54.3 30.7 20.0 -5.5 412 425 A W H >< S+ 0 0 42 -4,-2.1 3,-0.9 1,-0.2 -2,-0.2 0.933 113.8 47.8 -54.3 -48.4 27.8 18.8 -3.4 413 426 A L H >< S+ 0 0 1 -4,-2.2 3,-1.9 1,-0.3 -1,-0.2 0.889 103.9 61.0 -63.4 -40.9 30.1 18.3 -0.4 414 427 A S H 3< S+ 0 0 56 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.764 93.6 64.5 -59.6 -28.2 31.7 21.7 -0.7 415 428 A K T << S- 0 0 158 -4,-1.1 -1,-0.3 -3,-0.9 -2,-0.2 0.407 113.3-116.0 -76.5 6.3 28.3 23.5 -0.3 416 429 A N < - 0 0 49 -3,-1.9 -2,-0.1 -4,-0.1 -3,-0.1 0.986 36.7-149.2 54.4 63.4 28.2 22.1 3.3 417 430 A P >> - 0 0 17 0, 0.0 4,-2.0 0, 0.0 3,-0.6 -0.201 22.7-105.8 -61.6 158.5 25.1 20.0 2.8 418 431 A K H 3> S+ 0 0 137 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.825 117.4 56.5 -59.0 -37.8 22.8 19.5 5.8 419 432 A I H 3> S+ 0 0 7 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.897 110.2 46.7 -64.2 -37.0 23.9 15.9 6.5 420 433 A L H <> S+ 0 0 0 -3,-0.6 4,-2.4 2,-0.2 -2,-0.2 0.888 109.9 52.1 -70.8 -40.6 27.5 17.0 6.8 421 434 A E H X S+ 0 0 50 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.899 109.2 51.9 -60.3 -41.1 26.7 20.0 9.0 422 435 A A H X S+ 0 0 1 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.916 110.1 47.0 -61.4 -46.3 24.8 17.6 11.3 423 436 A S H X S+ 0 0 0 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.902 113.1 50.1 -62.3 -42.0 27.7 15.3 11.6 424 437 A V H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.890 110.6 49.3 -61.8 -41.8 30.0 18.2 12.2 425 438 A I H X S+ 0 0 40 -4,-2.5 4,-3.0 2,-0.2 5,-0.3 0.906 108.3 53.5 -65.3 -42.9 27.7 19.6 14.9 426 439 A I H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 5,-0.3 0.947 111.7 45.5 -58.9 -48.6 27.5 16.2 16.7 427 440 A C H X S+ 0 0 11 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.936 115.5 46.9 -58.9 -47.2 31.3 16.0 16.8 428 441 A R H X S+ 0 0 20 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.965 114.7 44.3 -59.2 -58.7 31.6 19.6 18.0 429 442 A V H X S+ 0 0 1 -4,-3.0 4,-1.2 1,-0.2 -1,-0.2 0.822 115.7 47.9 -57.5 -35.4 29.0 19.4 20.7 430 443 A I H X S+ 0 0 16 -4,-2.1 4,-2.1 -5,-0.3 -1,-0.2 0.915 111.1 49.6 -75.3 -42.5 30.2 16.0 22.0 431 444 A D H X S+ 0 0 28 -4,-2.5 4,-1.8 -5,-0.3 -2,-0.2 0.856 111.3 51.2 -62.6 -35.5 33.9 17.1 22.1 432 445 A D H < S+ 0 0 7 -4,-2.1 17,-0.2 -5,-0.2 -1,-0.2 0.777 110.7 46.8 -73.5 -31.0 32.9 20.2 24.0 433 446 A T H >< S+ 0 0 9 -4,-1.2 3,-0.7 -5,-0.2 4,-0.3 0.887 115.9 45.6 -76.3 -38.6 30.9 18.4 26.6 434 447 A A H 3< S+ 0 0 22 -4,-2.1 78,-0.3 1,-0.2 4,-0.3 0.823 119.2 39.7 -73.9 -34.9 33.6 15.8 27.2 435 448 A T T 3X S+ 0 0 5 -4,-1.8 4,-1.4 -5,-0.2 5,-0.3 0.186 82.0 107.8-105.0 17.7 36.5 18.2 27.3 436 449 A Y H <> S+ 0 0 4 -3,-0.7 4,-1.8 2,-0.1 5,-0.2 0.976 82.1 40.2 -57.7 -58.4 34.8 21.0 29.3 437 450 A E H > S+ 0 0 117 -4,-0.3 4,-2.1 1,-0.2 5,-0.3 0.943 113.9 47.8 -61.7 -55.4 36.6 20.5 32.6 438 451 A V H > S+ 0 0 79 -4,-0.3 4,-0.6 1,-0.2 -1,-0.2 0.855 116.4 43.6 -57.4 -41.5 40.2 19.8 31.5 439 452 A E H <>S+ 0 0 44 -4,-1.4 5,-1.8 2,-0.2 -1,-0.2 0.819 111.9 54.8 -72.9 -30.9 40.4 22.7 29.1 440 453 A K H ><5S+ 0 0 82 -4,-1.8 3,-0.8 -5,-0.3 -2,-0.2 0.833 108.6 47.2 -70.7 -34.9 38.7 25.0 31.6 441 454 A S H 3<5S+ 0 0 96 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.634 104.2 64.4 -78.7 -17.0 41.3 24.3 34.3 442 455 A R T 3<5S- 0 0 129 -4,-0.6 -1,-0.2 -5,-0.3 -2,-0.2 0.092 129.8 -88.9 -95.5 20.5 44.0 24.8 31.7 443 456 A G T < 5S+ 0 0 44 -3,-0.8 2,-0.4 1,-0.3 -3,-0.2 0.663 75.1 154.2 87.2 19.0 43.1 28.5 31.3 444 457 A Q < + 0 0 34 -5,-1.8 -1,-0.3 1,-0.2 -74,-0.1 -0.681 13.1 159.1 -87.5 130.0 40.5 28.1 28.6 445 458 A I + 0 0 65 -2,-0.4 -1,-0.2 -71,-0.1 -75,-0.1 0.535 69.8 64.7-120.9 -19.7 37.9 30.8 28.3 446 459 A A S S+ 0 0 6 -80,-0.1 -76,-0.1 -71,-0.1 5,-0.1 0.346 71.3 142.5 -87.0 6.3 36.7 30.4 24.7 447 460 A T > - 0 0 8 1,-0.1 4,-2.4 -11,-0.1 3,-0.5 -0.136 61.9-121.5 -51.1 139.5 35.4 26.9 25.5 448 461 A G H > S+ 0 0 2 1,-0.2 4,-1.5 2,-0.2 -1,-0.1 0.871 113.6 49.8 -49.6 -42.3 32.1 26.1 23.7 449 462 A I H > S+ 0 0 1 -17,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.840 109.0 51.2 -71.2 -33.1 30.3 25.5 27.0 450 463 A E H > S+ 0 0 36 -3,-0.5 4,-3.1 2,-0.2 3,-0.5 0.974 108.8 50.5 -65.0 -55.0 31.6 28.8 28.5 451 464 A C H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -73,-0.4 0.861 111.7 50.8 -46.5 -39.5 30.4 30.8 25.4 452 465 A C H X S+ 0 0 2 -4,-1.5 4,-1.5 -5,-0.3 -1,-0.2 0.844 112.9 43.8 -73.6 -34.9 27.1 29.0 25.9 453 466 A M H X>S+ 0 0 25 -4,-1.8 4,-2.1 -3,-0.5 5,-1.3 0.950 118.6 42.8 -70.6 -53.2 26.8 29.8 29.6 454 467 A R H <5S+ 0 0 179 -4,-3.1 -2,-0.2 3,-0.2 -3,-0.2 0.828 116.0 50.0 -61.6 -35.6 27.9 33.5 29.2 455 468 A D H <5S+ 0 0 69 -4,-2.1 -1,-0.2 -5,-0.4 -2,-0.2 0.961 124.8 24.0 -70.8 -52.0 25.7 34.0 26.1 456 469 A Y H <5S- 0 0 118 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.628 104.4-120.1 -91.0 -16.4 22.4 32.6 27.4 457 470 A G T <5 + 0 0 62 -4,-2.1 2,-0.3 1,-0.2 -3,-0.2 0.979 63.9 137.4 71.1 62.5 23.1 33.2 31.1 458 471 A I < - 0 0 39 -5,-1.3 -1,-0.2 -6,-0.1 -2,-0.1 -0.947 54.2 -92.1-142.6 157.1 22.8 29.6 32.2 459 472 A S > - 0 0 57 -2,-0.3 4,-1.8 1,-0.1 5,-0.2 -0.041 42.0-102.6 -66.3 168.0 24.6 27.1 34.5 460 473 A T H > S+ 0 0 53 1,-0.2 4,-1.3 2,-0.2 -1,-0.1 0.830 126.4 45.4 -57.6 -31.6 27.3 24.7 33.4 461 474 A K H > S+ 0 0 164 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.884 107.9 53.7 -82.2 -41.8 24.6 22.0 33.4 462 475 A E H > S+ 0 0 104 1,-0.2 4,-1.6 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