==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 10-MAR-08 3CHJ . COMPND 2 MOLECULE: ALPHA-14 GIARDIN; . SOURCE 2 ORGANISM_SCIENTIFIC: GIARDIA LAMBLIA; . AUTHOR P.PATHURI,H.LUECKE . 311 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14459.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 222 71.4 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 . 0 0.0 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 . 0 0.0 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 . 6 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 184 59.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 0 0 1 0 4 2 3 2 1 2 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 . 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 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 11 A G > 0 0 67 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0-100.9 14.8 32.2 -0.8 2 12 A V H > + 0 0 29 309,-0.2 4,-2.5 1,-0.2 5,-0.2 0.886 360.0 55.3 -59.3 -43.7 17.7 29.8 -1.1 3 13 A T H > S+ 0 0 94 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.907 108.0 50.6 -55.9 -42.5 20.2 32.7 -1.5 4 14 A A H > S+ 0 0 50 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.881 109.1 49.7 -62.0 -42.7 18.9 34.0 1.9 5 15 A V H X S+ 0 0 8 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.901 107.9 54.8 -66.7 -38.7 19.3 30.6 3.6 6 16 A V H X S+ 0 0 2 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.926 107.7 49.1 -56.6 -46.4 22.9 30.4 2.2 7 17 A Q H X S+ 0 0 94 -4,-2.0 4,-2.7 1,-0.2 -1,-0.2 0.868 107.9 54.6 -65.6 -31.4 23.7 33.8 3.8 8 18 A K H X S+ 0 0 73 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.881 108.1 49.5 -67.0 -38.9 22.2 32.6 7.1 9 19 A V H X S+ 0 0 0 -4,-1.9 4,-1.2 2,-0.2 -2,-0.2 0.942 111.1 49.7 -62.7 -49.0 24.5 29.6 7.0 10 20 A V H >X S+ 0 0 29 -4,-2.5 4,-0.9 1,-0.2 3,-0.8 0.951 112.9 46.1 -52.7 -52.6 27.5 31.8 6.3 11 21 A E H >X S+ 0 0 75 -4,-2.7 4,-1.2 1,-0.3 3,-0.6 0.865 105.7 60.5 -63.9 -35.2 26.6 34.1 9.2 12 22 A A H 3< S+ 0 0 0 -4,-2.1 -1,-0.3 1,-0.2 6,-0.2 0.810 108.7 43.5 -60.5 -32.0 26.0 31.2 11.6 13 23 A C H << S+ 0 0 1 -4,-1.2 -1,-0.2 -3,-0.8 -2,-0.2 0.612 112.4 52.5 -89.2 -15.4 29.7 30.1 11.1 14 24 A Q H << S+ 0 0 131 -4,-0.9 2,-0.4 -3,-0.6 -2,-0.2 0.542 110.5 48.6 -96.6 -14.3 31.1 33.6 11.4 15 25 A D >< - 0 0 66 -4,-1.2 3,-2.7 -5,-0.2 -1,-0.2 -0.921 69.7-154.9-133.5 107.5 29.4 34.4 14.7 16 26 A E G > S+ 0 0 128 -2,-0.4 3,-1.3 1,-0.3 4,-0.2 0.776 94.3 61.4 -49.9 -35.0 29.6 31.8 17.5 17 27 A S G 3 S+ 0 0 100 1,-0.3 -1,-0.3 2,-0.1 3,-0.2 0.625 105.3 49.1 -71.0 -12.1 26.4 33.1 19.1 18 28 A K G X S+ 0 0 81 -3,-2.7 3,-2.2 -6,-0.2 4,-0.3 0.270 73.9 111.0-108.5 8.5 24.5 32.1 15.9 19 29 A R T X S+ 0 0 20 -3,-1.3 3,-1.8 1,-0.3 4,-0.3 0.828 70.2 63.3 -55.5 -35.8 25.8 28.6 15.5 20 30 A L T >> S+ 0 0 49 1,-0.3 4,-2.7 -4,-0.2 3,-0.8 0.625 79.7 82.7 -71.5 -8.6 22.4 27.0 16.3 21 31 A D H <> S+ 0 0 45 -3,-2.2 4,-2.6 1,-0.3 -1,-0.3 0.833 84.2 61.9 -57.4 -31.3 21.0 28.7 13.2 22 32 A L H <> S+ 0 0 0 -3,-1.8 4,-1.3 -4,-0.3 -1,-0.3 0.854 108.0 42.1 -60.4 -35.5 22.5 25.7 11.3 23 33 A I H <> S+ 0 0 0 -3,-0.8 4,-2.0 -4,-0.3 -2,-0.2 0.866 111.0 54.2 -80.5 -40.9 20.2 23.5 13.4 24 34 A E H X S+ 0 0 65 -4,-2.7 4,-1.4 2,-0.2 -2,-0.2 0.923 107.7 52.1 -55.9 -42.9 17.1 25.8 13.1 25 35 A I H >X S+ 0 0 1 -4,-2.6 4,-1.1 1,-0.2 3,-0.6 0.938 108.3 50.9 -60.6 -43.9 17.6 25.6 9.3 26 36 A A H 3< S+ 0 0 0 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.859 113.7 44.6 -61.5 -35.1 17.6 21.8 9.5 27 37 A R H 3< S+ 0 0 33 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.653 112.1 53.3 -79.8 -20.9 14.4 21.7 11.6 28 38 A S H << S+ 0 0 31 -4,-1.4 281,-3.0 -3,-0.6 -2,-0.2 0.619 106.0 45.4 -94.1 -18.9 12.6 24.3 9.4 29 39 A Y S < S- 0 0 31 -4,-1.1 281,-0.1 279,-0.2 5,-0.0 -0.921 84.0-101.6-131.0 151.4 12.9 22.9 5.9 30 40 A P >> - 0 0 41 0, 0.0 4,-1.8 0, 0.0 3,-0.9 -0.371 39.9-109.8 -68.9 151.5 12.5 19.5 4.2 31 41 A P H 3> S+ 0 0 37 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.799 115.7 58.3 -53.0 -34.7 15.7 17.5 3.4 32 42 A N H 3> S+ 0 0 103 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.879 108.2 46.4 -67.0 -34.1 15.4 18.0 -0.4 33 43 A Q H <> S+ 0 0 51 -3,-0.9 4,-2.6 2,-0.2 -1,-0.2 0.842 110.1 53.6 -73.0 -36.6 15.5 21.8 0.1 34 44 A L H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.899 109.7 48.4 -64.0 -40.5 18.4 21.5 2.5 35 45 A R H X S+ 0 0 77 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.909 110.4 51.3 -64.6 -40.2 20.3 19.5 -0.2 36 46 A N H X S+ 0 0 74 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.934 110.0 49.7 -60.4 -44.6 19.4 22.1 -2.8 37 47 A M H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.890 109.1 52.0 -59.8 -43.1 20.7 24.8 -0.5 38 48 A Q H X S+ 0 0 43 -4,-2.3 4,-1.0 2,-0.2 11,-0.3 0.921 111.1 46.9 -59.6 -44.1 23.9 22.9 0.1 39 49 A R H X S+ 0 0 153 -4,-2.3 4,-1.1 1,-0.2 3,-0.4 0.909 113.2 49.5 -62.3 -41.0 24.4 22.6 -3.7 40 50 A T H X S+ 0 0 33 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.803 97.4 70.2 -70.7 -30.7 23.7 26.3 -4.1 41 51 A F H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 6,-0.5 0.899 100.0 47.0 -50.9 -48.8 26.1 27.2 -1.3 42 52 A Q H X S+ 0 0 57 -4,-1.0 4,-2.4 -3,-0.4 -1,-0.2 0.918 111.6 50.5 -60.3 -46.6 29.1 26.3 -3.6 43 53 A A H < S+ 0 0 84 -4,-1.1 -2,-0.2 1,-0.2 -1,-0.2 0.905 118.4 38.4 -59.9 -43.6 27.6 28.2 -6.6 44 54 A I H < S+ 0 0 80 -4,-2.7 -2,-0.2 1,-0.1 -1,-0.2 0.903 129.4 27.4 -74.6 -45.8 27.1 31.4 -4.5 45 55 A T H < S- 0 0 53 -4,-2.9 -3,-0.2 2,-0.3 -2,-0.2 0.624 92.0-130.7 -97.1 -17.9 30.3 31.3 -2.2 46 56 A G S < S+ 0 0 52 -4,-2.4 2,-0.4 -5,-0.4 -4,-0.2 0.485 79.5 99.3 76.3 2.1 32.7 29.4 -4.5 47 57 A T S S- 0 0 48 -6,-0.5 -2,-0.3 -5,-0.1 -1,-0.2 -0.960 79.2-115.7-121.9 138.5 33.5 27.2 -1.5 48 58 A F > - 0 0 131 -2,-0.4 4,-2.0 1,-0.1 5,-0.2 -0.453 26.2-122.2 -69.5 143.9 32.1 23.8 -0.8 49 59 A L H > S+ 0 0 3 -11,-0.3 4,-2.8 1,-0.2 5,-0.2 0.894 110.0 52.7 -56.8 -44.0 29.9 23.6 2.4 50 60 A D H > S+ 0 0 81 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.916 108.8 49.7 -61.9 -40.9 32.1 21.0 4.0 51 61 A A H > S+ 0 0 40 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.873 112.9 47.9 -63.3 -38.7 35.3 23.0 3.5 52 62 A F H >< S+ 0 0 23 -4,-2.0 3,-0.7 1,-0.2 4,-0.5 0.911 111.2 49.2 -67.9 -46.5 33.6 26.1 5.0 53 63 A L H >X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 3,-1.7 0.887 102.2 63.5 -59.5 -39.5 32.2 24.2 8.0 54 64 A K H 3< S+ 0 0 160 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.806 99.6 54.1 -57.5 -29.6 35.6 22.7 8.7 55 65 A K T << S+ 0 0 141 -4,-0.7 -1,-0.3 -3,-0.7 -2,-0.2 0.647 122.8 25.6 -77.1 -18.1 37.1 26.1 9.4 56 66 A H T <4 S+ 0 0 64 -3,-1.7 2,-0.3 -4,-0.5 -2,-0.2 0.593 111.5 61.9-124.8 -22.1 34.5 27.0 12.0 57 67 A L S < S- 0 0 16 -4,-2.7 -1,-0.1 -5,-0.1 2,-0.1 -0.855 74.3-114.7-117.9 151.1 33.1 23.8 13.6 58 68 A S > - 0 0 85 -2,-0.3 4,-2.6 1,-0.1 5,-0.2 -0.372 42.2-103.1 -71.6 161.6 34.5 21.0 15.6 59 69 A K H > S+ 0 0 154 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.872 118.5 53.1 -58.6 -44.5 34.4 17.5 14.0 60 70 A D H > S+ 0 0 52 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.937 114.9 39.7 -56.7 -49.9 31.4 16.3 15.9 61 71 A F H > S+ 0 0 3 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.883 114.6 52.1 -70.4 -41.3 29.2 19.3 15.0 62 72 A E H X S+ 0 0 27 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.933 110.8 49.0 -59.5 -45.5 30.4 19.5 11.4 63 73 A S H X S+ 0 0 28 -4,-2.5 4,-1.9 -5,-0.2 -2,-0.2 0.918 111.4 50.0 -61.7 -43.7 29.6 15.8 10.9 64 74 A L H X S+ 0 0 0 -4,-2.0 4,-1.5 -5,-0.2 -2,-0.2 0.953 110.2 48.6 -59.4 -52.8 26.1 16.3 12.4 65 75 A V H X S+ 0 0 0 -4,-2.7 4,-1.2 1,-0.2 3,-0.4 0.910 109.9 52.0 -57.1 -45.1 25.2 19.3 10.2 66 76 A L H < S+ 0 0 30 -4,-2.5 3,-0.4 1,-0.2 -1,-0.2 0.893 108.3 52.1 -60.7 -35.8 26.4 17.5 7.0 67 77 A M H >< S+ 0 0 30 -4,-1.9 3,-0.9 1,-0.2 -1,-0.2 0.820 106.8 55.0 -67.0 -31.3 24.2 14.5 7.9 68 78 A L H 3< S+ 0 0 6 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.763 100.0 57.4 -75.9 -25.3 21.2 16.9 8.4 69 79 A Y T 3< S+ 0 0 0 -4,-1.2 -1,-0.2 -3,-0.4 -31,-0.2 0.163 92.9 90.0 -95.7 20.4 21.3 18.5 5.0 70 80 A K S < S- 0 0 47 -3,-0.9 -38,-0.1 -36,-0.1 2,-0.1 -0.857 85.1-103.1-113.3 147.2 21.0 15.2 3.1 71 81 A P > - 0 0 16 0, 0.0 4,-2.3 0, 0.0 3,-0.3 -0.452 39.8-115.2 -61.0 146.6 18.0 13.3 1.8 72 82 A R H > S+ 0 0 61 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.882 112.6 50.6 -50.0 -52.6 17.3 10.3 4.2 73 83 A A H > S+ 0 0 8 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.888 111.3 49.3 -60.0 -40.4 18.0 7.5 1.6 74 84 A Q H > S+ 0 0 41 -3,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.938 110.3 50.6 -62.7 -47.8 21.4 9.1 0.7 75 85 A L H X S+ 0 0 6 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.928 109.3 51.2 -55.5 -48.5 22.3 9.4 4.4 76 86 A L H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.909 111.9 46.3 -59.0 -43.9 21.5 5.7 5.0 77 87 A C H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.918 112.1 50.5 -64.0 -44.5 23.6 4.6 2.0 78 88 A E H X S+ 0 0 59 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.876 109.4 51.6 -62.3 -36.9 26.5 6.8 3.0 79 89 A L H X S+ 0 0 23 -4,-2.5 4,-1.8 -5,-0.2 -1,-0.2 0.921 111.1 46.9 -66.1 -43.6 26.4 5.5 6.6 80 90 A I H X S+ 0 0 0 -4,-2.1 4,-0.7 2,-0.2 -2,-0.2 0.925 113.7 48.8 -62.9 -43.4 26.5 1.8 5.4 81 91 A R H >X S+ 0 0 95 -4,-2.7 4,-2.8 1,-0.2 3,-1.2 0.933 110.7 50.4 -58.7 -48.4 29.4 2.7 3.0 82 92 A G H 3< S+ 0 0 34 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.836 110.1 51.5 -58.2 -34.1 31.3 4.5 5.8 83 93 A A H 3< S+ 0 0 5 -4,-1.8 7,-2.5 -5,-0.2 -1,-0.3 0.596 121.6 29.7 -81.3 -12.1 30.8 1.4 8.1 84 94 A T H << S+ 0 0 10 -3,-1.2 -2,-0.2 -4,-0.7 -1,-0.2 0.628 87.0 107.8-123.0 -22.6 32.2 -1.1 5.5 85 95 A K S < S- 0 0 127 -4,-2.8 3,-0.2 -5,-0.2 2,-0.0 -0.356 81.1 -6.7 -64.5 134.4 34.7 0.7 3.3 86 96 A G S S- 0 0 65 1,-0.2 -3,-0.0 -2,-0.1 0, 0.0 -0.298 112.1 -24.0 80.9-159.8 38.3 -0.3 4.0 87 97 A A S S+ 0 0 117 -2,-0.0 -1,-0.2 2,-0.0 -2,-0.0 0.889 114.0 40.4 -65.6 -54.7 39.9 -2.6 6.6 88 98 A G S S- 0 0 52 -3,-0.2 2,-0.3 2,-0.0 40,-0.0 -0.023 71.0-130.1 -82.9-173.7 37.5 -2.7 9.6 89 99 A T - 0 0 33 40,-0.0 2,-1.1 39,-0.0 -5,-0.2 -0.983 6.0-143.8-137.4 136.1 33.7 -2.8 10.0 90 100 A D > + 0 0 60 -7,-2.5 4,-1.6 -2,-0.3 3,-0.4 -0.745 27.5 174.4 -94.2 83.3 31.6 -0.6 12.1 91 101 A E H > S+ 0 0 78 -2,-1.1 4,-2.4 1,-0.2 -1,-0.2 0.867 73.7 58.4 -60.9 -39.6 29.1 -3.3 13.1 92 102 A K H > S+ 0 0 81 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.875 105.3 50.7 -58.5 -41.6 27.2 -1.1 15.5 93 103 A C H > S+ 0 0 4 -3,-0.4 4,-2.3 2,-0.2 5,-0.2 0.920 108.3 50.8 -63.2 -43.7 26.5 1.4 12.6 94 104 A L H X S+ 0 0 0 -4,-1.6 4,-2.3 2,-0.2 5,-0.3 0.895 113.1 47.0 -63.1 -41.2 25.1 -1.4 10.4 95 105 A V H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.956 111.5 50.4 -62.6 -48.1 22.8 -2.5 13.2 96 106 A D H < S+ 0 0 0 -4,-2.7 4,-0.2 1,-0.2 -2,-0.2 0.856 118.2 39.1 -59.1 -39.3 21.6 1.0 14.0 97 107 A V H >< S+ 0 0 0 -4,-2.3 3,-1.4 -5,-0.2 -2,-0.2 0.967 116.9 43.5 -77.4 -56.4 20.8 1.7 10.3 98 108 A L H >< S+ 0 0 0 -4,-2.3 3,-0.5 1,-0.3 -2,-0.2 0.794 114.0 49.3 -67.6 -28.4 19.3 -1.5 9.1 99 109 A L T 3< S+ 0 0 2 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.1 0.431 108.6 51.7 -92.5 0.4 17.1 -2.3 12.1 100 110 A T T < S+ 0 0 3 -3,-1.4 2,-0.3 -4,-0.2 -1,-0.2 0.121 90.8 85.6-127.7 21.8 15.5 1.2 12.3 101 111 A I S < S- 0 0 6 -3,-0.5 5,-0.1 -4,-0.2 128,-0.0 -0.926 79.8-103.0-122.1 151.3 14.2 1.8 8.8 102 112 A E > - 0 0 66 -2,-0.3 4,-2.0 1,-0.1 3,-0.4 -0.236 31.2-113.0 -69.1 157.0 10.9 0.7 7.2 103 113 A T H > S+ 0 0 29 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.897 119.5 53.9 -58.7 -40.6 10.8 -2.2 4.7 104 114 A H H > S+ 0 0 113 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.856 107.6 51.5 -59.4 -34.6 10.0 0.2 1.8 105 115 A E H > S+ 0 0 17 -3,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.836 106.3 53.1 -73.6 -35.1 13.1 2.2 2.8 106 116 A V H X S+ 0 0 2 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.934 109.1 50.6 -62.5 -43.3 15.3 -0.9 2.7 107 117 A R H X S+ 0 0 120 -4,-2.2 4,-1.3 1,-0.2 -2,-0.2 0.935 110.9 48.9 -58.9 -45.2 14.0 -1.6 -0.8 108 118 A E H X S+ 0 0 92 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.915 111.7 47.8 -63.4 -44.1 14.8 2.0 -1.8 109 119 A I H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 5,-0.2 0.787 100.9 64.0 -76.0 -22.1 18.3 1.9 -0.5 110 120 A R H X S+ 0 0 68 -4,-2.0 4,-1.5 2,-0.2 11,-0.4 0.946 112.1 38.5 -58.0 -45.2 19.2 -1.4 -2.0 111 121 A Q H X S+ 0 0 133 -4,-1.3 4,-2.3 2,-0.2 -2,-0.2 0.938 117.4 48.1 -72.0 -46.8 18.8 0.3 -5.4 112 122 A L H X S+ 0 0 45 -4,-2.4 4,-2.2 1,-0.2 5,-0.2 0.891 108.8 55.4 -61.9 -40.7 20.3 3.6 -4.4 113 123 A Y H X S+ 0 0 1 -4,-2.9 4,-2.4 1,-0.2 6,-0.5 0.921 108.6 47.3 -57.2 -46.5 23.3 1.8 -2.8 114 124 A Y H X S+ 0 0 118 -4,-1.5 4,-2.3 -5,-0.2 -1,-0.2 0.905 111.3 51.8 -62.3 -42.2 24.0 0.0 -6.1 115 125 A Q H < S+ 0 0 145 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.859 116.6 39.5 -61.7 -36.2 23.7 3.3 -8.1 116 126 A L H < S+ 0 0 66 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.841 133.3 17.4 -80.6 -36.0 26.2 5.1 -5.8 117 127 A Y H < S- 0 0 52 -4,-2.4 -3,-0.2 2,-0.3 -2,-0.2 0.482 86.9-125.0-123.8 -8.9 28.7 2.4 -5.2 118 128 A N S < S+ 0 0 118 -4,-2.3 2,-0.3 -5,-0.3 -4,-0.2 0.743 78.5 109.1 62.4 25.6 28.3 -0.3 -7.9 119 129 A D S S- 0 0 61 -6,-0.5 2,-0.4 -5,-0.1 -2,-0.3 -0.929 76.7-109.8-128.0 153.3 28.0 -2.8 -5.0 120 130 A S > - 0 0 47 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 -0.707 19.8-146.6 -80.1 129.4 25.2 -4.9 -3.6 121 131 A L H > S+ 0 0 3 -2,-0.4 4,-2.2 -11,-0.4 5,-0.2 0.946 100.2 48.3 -60.7 -48.2 24.1 -3.6 -0.2 122 132 A G H > S+ 0 0 10 1,-0.2 4,-2.4 21,-0.2 -1,-0.2 0.905 112.4 49.4 -57.7 -42.2 23.2 -7.1 1.0 123 133 A D H > S+ 0 0 112 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.901 109.6 48.8 -69.7 -40.7 26.5 -8.5 -0.3 124 134 A V H X S+ 0 0 15 -4,-2.3 4,-2.0 2,-0.2 5,-0.2 0.915 112.9 49.0 -64.9 -41.5 28.8 -5.9 1.3 125 135 A V H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.2 5,-0.3 0.938 114.2 44.7 -64.4 -46.8 27.0 -6.3 4.7 126 136 A R H X S+ 0 0 127 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.897 111.6 52.6 -65.2 -42.0 27.3 -10.1 4.6 127 137 A K H < S+ 0 0 160 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.910 117.7 37.9 -59.6 -39.7 30.9 -10.1 3.4 128 138 A D H < S+ 0 0 38 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.832 127.3 31.9 -83.2 -34.1 31.9 -7.8 6.3 129 139 A C H < S- 0 0 13 -4,-2.4 3,-0.4 1,-0.2 4,-0.4 0.632 91.2-149.1 -99.7 -19.2 29.7 -9.2 9.1 130 140 A G < - 0 0 32 -4,-2.3 -1,-0.2 -5,-0.3 10,-0.1 -0.290 26.0 -98.2 71.6-166.4 29.5 -12.9 8.2 131 141 A D S S+ 0 0 50 -4,-0.1 -1,-0.2 9,-0.0 -5,-0.0 0.009 96.0 91.1-140.5 30.1 26.4 -14.9 9.1 132 142 A K S S+ 0 0 166 -3,-0.4 -2,-0.1 5,-0.0 2,-0.1 0.885 70.6 70.9 -91.6 -51.5 27.5 -16.6 12.4 133 143 A Y S > S- 0 0 125 -4,-0.4 4,-2.6 1,-0.1 3,-0.3 -0.399 83.1-125.9 -71.0 145.6 26.4 -14.1 15.0 134 144 A M H > S+ 0 0 13 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.878 112.6 53.9 -57.0 -39.1 22.6 -13.7 15.7 135 145 A W H > S+ 0 0 21 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.854 110.8 48.1 -63.7 -34.3 22.9 -9.9 15.1 136 146 A A H > S+ 0 0 0 -3,-0.3 4,-2.6 2,-0.2 5,-0.2 0.913 110.3 49.3 -73.0 -43.9 24.5 -10.6 11.7 137 147 A K H X S+ 0 0 52 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.903 113.2 50.4 -59.2 -39.7 21.9 -13.2 10.8 138 148 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.955 113.0 41.5 -66.4 -53.2 19.3 -10.6 11.7 139 149 A I H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.858 114.1 53.6 -67.2 -32.5 20.7 -7.7 9.7 140 150 A N H X S+ 0 0 8 -4,-2.6 4,-1.6 2,-0.2 -1,-0.2 0.912 109.5 48.6 -63.4 -42.0 21.4 -9.9 6.7 141 151 A A H X S+ 0 0 26 -4,-2.2 4,-1.4 -5,-0.2 -2,-0.2 0.895 115.1 44.4 -63.9 -41.9 17.8 -11.1 6.7 142 152 A V H < S+ 0 0 10 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.925 109.3 56.4 -67.0 -43.4 16.6 -7.6 6.9 143 153 A A H < S+ 0 0 1 -4,-2.9 -21,-0.2 1,-0.2 -2,-0.2 0.815 123.2 23.9 -59.2 -32.4 19.0 -6.3 4.2 144 154 A T H < S+ 0 0 97 -4,-1.6 -1,-0.2 -5,-0.1 -2,-0.2 0.473 114.7 68.4-113.0 -6.2 17.7 -8.9 1.7 145 155 A G < - 0 0 29 -4,-1.4 2,-0.3 -3,-0.2 -3,-0.1 -0.121 64.7-123.5-107.3-162.1 14.2 -9.7 2.8 146 156 A D - 0 0 80 -2,-0.1 2,-0.6 -40,-0.0 -2,-0.1 -0.919 16.6-124.9-140.2 160.9 10.7 -8.4 3.1 147 157 A R - 0 0 28 -2,-0.3 39,-0.2 -5,-0.0 38,-0.1 -0.967 36.6-178.4-112.2 115.5 8.2 -8.0 5.9 148 158 A I - 0 0 74 37,-1.2 39,-0.4 -2,-0.6 -2,-0.0 -0.907 29.0-100.4-122.1 141.6 4.9 -9.6 5.0 149 159 A P - 0 0 111 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 -0.187 36.7-167.9 -59.7 149.9 1.5 -9.9 6.8 150 160 A R - 0 0 37 37,-0.0 2,-0.2 3,-0.0 37,-0.0 -0.895 19.7-111.4-132.6 159.9 0.6 -13.1 8.6 151 161 A D >> - 0 0 90 -2,-0.3 4,-1.6 1,-0.1 3,-0.6 -0.490 34.7-103.1 -91.0 166.3 -2.6 -14.4 10.1 152 162 A T H 3> S+ 0 0 72 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.842 118.4 61.2 -57.3 -36.3 -3.3 -14.9 13.8 153 163 A H H 3> S+ 0 0 122 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.913 104.2 48.3 -56.6 -44.7 -2.8 -18.7 13.6 154 164 A E H <> S+ 0 0 70 -3,-0.6 4,-2.6 1,-0.2 -1,-0.2 0.887 110.8 51.6 -64.7 -37.7 0.8 -18.2 12.5 155 165 A L H X S+ 0 0 0 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.903 107.8 51.8 -64.8 -42.5 1.3 -15.7 15.3 156 166 A E H X S+ 0 0 83 -4,-2.6 4,-1.6 2,-0.2 -2,-0.2 0.907 111.5 47.6 -59.1 -42.5 -0.0 -18.3 17.8 157 167 A E H X S+ 0 0 95 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.930 113.8 45.8 -63.3 -48.5 2.4 -20.9 16.5 158 168 A D H X S+ 0 0 9 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.802 106.6 61.1 -65.8 -29.1 5.4 -18.5 16.6 159 169 A L H X S+ 0 0 1 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.926 106.1 45.2 -61.9 -47.0 4.4 -17.4 20.1 160 170 A V H X S+ 0 0 79 -4,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.917 115.0 49.6 -61.2 -42.9 4.8 -21.0 21.4 161 171 A L H X S+ 0 0 72 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.907 111.2 46.7 -65.1 -43.2 8.1 -21.2 19.5 162 172 A V H X S+ 0 0 0 -4,-3.1 4,-2.5 2,-0.2 -1,-0.2 0.878 110.6 53.0 -71.3 -34.6 9.5 -17.9 20.9 163 173 A R H X S+ 0 0 48 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.928 108.6 51.0 -59.8 -45.8 8.5 -18.8 24.4 164 174 A K H X S+ 0 0 75 -4,-2.2 4,-1.2 1,-0.2 -2,-0.2 0.940 111.4 47.9 -55.4 -46.7 10.3 -22.1 24.1 165 175 A A H < S+ 0 0 0 -4,-2.2 3,-0.3 1,-0.2 -2,-0.2 0.893 110.6 50.9 -62.1 -41.9 13.4 -20.2 22.9 166 176 A I H < S+ 0 0 15 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.856 106.5 56.1 -64.7 -33.9 13.2 -17.7 25.7 167 177 A E H < S+ 0 0 132 -4,-2.1 2,-0.3 -5,-0.2 -1,-0.2 0.798 95.5 75.8 -72.3 -28.4 12.9 -20.5 28.3 168 178 A T S < S- 0 0 37 -4,-1.2 2,-0.3 -3,-0.3 4,-0.1 -0.680 88.3-113.7 -90.9 136.6 16.2 -22.3 27.2 169 179 A K S S+ 0 0 195 -2,-0.3 45,-0.1 2,-0.1 -2,-0.1 -0.507 84.8 1.3 -66.6 123.1 19.6 -20.9 28.2 170 180 A G S S- 0 0 34 -2,-0.3 2,-0.8 43,-0.2 45,-0.1 0.152 102.4 -64.3 81.3 159.0 21.4 -19.8 25.0 171 181 A V - 0 0 47 43,-0.2 2,-0.1 2,-0.0 -2,-0.1 -0.739 56.5-151.3 -82.2 109.5 20.2 -19.8 21.4 172 182 A K >> - 0 0 99 -2,-0.8 3,-1.6 -7,-0.1 4,-0.9 -0.396 26.4-106.4 -76.3 159.4 19.7 -23.5 20.5 173 183 A K G >4 S+ 0 0 186 1,-0.3 3,-0.5 2,-0.2 4,-0.5 0.842 121.3 49.6 -55.3 -37.8 20.1 -24.7 16.9 174 184 A D G 34 S+ 0 0 77 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.568 106.7 58.7 -79.4 -10.3 16.3 -25.1 16.4 175 185 A E G <> S+ 0 0 1 -3,-1.6 4,-2.1 2,-0.1 5,-0.2 0.651 82.3 80.1 -93.5 -18.6 15.7 -21.6 17.8 176 186 A V H S+ 0 0 68 -4,-0.5 4,-2.6 1,-0.2 -1,-0.2 0.853 108.4 53.6 -58.3 -39.4 15.0 -19.7 12.7 178 188 A T H > S+ 0 0 6 -4,-0.4 4,-2.2 1,-0.2 5,-0.3 0.944 110.8 45.3 -60.7 -49.5 12.3 -18.6 15.2 179 189 A W H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 5,-0.3 0.907 116.9 44.2 -63.6 -42.8 14.2 -15.5 16.3 180 190 A I H X>S+ 0 0 26 -4,-2.3 4,-2.7 -5,-0.2 5,-0.6 0.930 111.7 52.2 -70.2 -43.6 15.1 -14.5 12.7 181 191 A R H X5S+ 0 0 73 -4,-2.6 4,-1.7 -5,-0.2 5,-0.4 0.945 116.4 39.7 -57.7 -47.9 11.7 -15.1 11.3 182 192 A I H X5S+ 0 0 0 -4,-2.2 4,-1.6 -5,-0.2 -2,-0.2 0.975 123.2 36.8 -67.9 -53.4 9.9 -13.0 13.9 183 193 A F H <5S+ 0 0 0 -4,-2.2 -2,-0.2 -5,-0.3 -3,-0.2 0.805 126.1 36.2 -78.5 -24.6 12.4 -10.2 14.2 184 194 A A H <5S+ 0 0 4 -4,-2.7 -1,-0.2 -5,-0.3 -3,-0.2 0.762 127.7 28.9 -93.4 -28.5 13.4 -9.9 10.5 185 195 A T H < - 0 0 26 -39,-0.4 4,-2.8 -2,-0.2 5,-0.2 -0.425 27.9-107.0 -69.7 162.5 5.3 -6.5 10.0 188 198 A R H > S+ 0 0 65 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.926 121.2 50.3 -56.3 -45.7 4.9 -3.7 12.6 189 199 A A H > S+ 0 0 68 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.929 113.9 43.7 -63.0 -45.7 1.2 -4.6 13.1 190 200 A D H > S+ 0 0 13 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.861 113.5 51.1 -66.3 -37.6 2.0 -8.3 13.5 191 201 A F H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 -2,-0.2 0.914 110.1 49.4 -67.1 -41.5 4.9 -7.7 15.8 192 202 A R H X S+ 0 0 84 -4,-2.7 4,-2.2 -5,-0.2 -2,-0.2 0.935 112.2 49.2 -61.1 -42.6 2.8 -5.4 18.0 193 203 A Q H X S+ 0 0 67 -4,-2.3 4,-3.0 1,-0.2 -2,-0.2 0.943 111.0 49.0 -61.3 -49.2 0.1 -8.1 18.1 194 204 A L H X S+ 0 0 1 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.890 108.7 54.1 -57.4 -43.6 2.7 -10.8 19.1 195 205 A H H X S+ 0 0 39 -4,-2.7 4,-1.6 2,-0.2 12,-0.3 0.936 113.6 41.6 -54.2 -48.6 4.1 -8.5 21.8 196 206 A K H X S+ 0 0 105 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.875 112.3 54.6 -70.9 -38.9 0.6 -8.1 23.4 197 207 A M H X S+ 0 0 26 -4,-3.0 4,-2.5 2,-0.2 -1,-0.2 0.836 105.1 54.6 -59.1 -36.9 -0.2 -11.8 22.9 198 208 A Y H X S+ 0 0 4 -4,-2.1 4,-2.5 2,-0.2 7,-0.3 0.951 111.1 43.4 -65.7 -49.3 2.9 -12.8 24.8 199 209 A S H <>S+ 0 0 49 -4,-1.6 5,-2.8 1,-0.2 6,-0.3 0.897 115.4 51.3 -59.5 -39.5 1.9 -10.7 27.8 200 210 A A H <5S+ 0 0 86 -4,-2.4 3,-0.4 1,-0.2 -2,-0.2 0.887 117.4 36.8 -66.6 -40.6 -1.7 -12.0 27.4 201 211 A K H <5S+ 0 0 112 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.813 115.9 50.6 -84.2 -33.5 -0.7 -15.7 27.3 202 212 A Y T ><5S- 0 0 35 -4,-2.5 3,-1.8 3,-0.2 -1,-0.2 -0.235 116.1 -96.4-109.7 42.8 2.3 -15.7 29.8 203 213 A N T 3 5S- 0 0 156 -3,-0.4 -3,-0.2 1,-0.3 -4,-0.1 0.832 87.4 -45.4 51.4 43.8 0.7 -14.0 32.8 204 214 A G T 3 - 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0 0 37 -2,-0.4 4,-1.9 1,-0.1 3,-0.5 -0.410 24.7-127.7 -60.9 138.1 14.9 13.9 31.5 281 291 A F H > S+ 0 0 4 -11,-0.4 4,-2.8 1,-0.2 5,-0.2 0.900 109.6 54.2 -51.3 -46.5 16.7 13.6 28.2 282 292 A D H > S+ 0 0 65 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.839 106.3 52.5 -63.4 -32.1 17.9 17.2 28.4 283 293 A E H > S+ 0 0 114 -3,-0.5 4,-1.8 2,-0.2 -1,-0.2 0.911 111.0 45.5 -71.1 -42.4 19.4 16.5 31.9 284 294 A R H X S+ 0 0 40 -4,-1.9 4,-2.6 2,-0.2 5,-0.3 0.931 113.6 50.5 -61.8 -44.8 21.4 13.5 30.6 285 295 A C H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.893 107.9 53.6 -60.2 -40.7 22.5 15.6 27.6 286 296 A A H < S+ 0 0 48 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.880 113.0 43.3 -61.8 -42.0 23.6 18.4 29.8 287 297 A T H < S+ 0 0 86 -4,-1.8 -2,-0.2 1,-0.1 -1,-0.2 0.933 122.2 37.2 -68.5 -45.4 25.8 16.1 31.9 288 298 A E H < S+ 0 0 44 -4,-2.6 2,-0.5 -5,-0.1 -2,-0.2 0.814 116.8 47.0 -80.0 -34.7 27.3 14.2 28.9 289 299 A L < - 0 0 21 -4,-2.9 2,-0.3 -5,-0.3 -1,-0.1 -0.943 63.3-164.9-122.2 127.3 27.7 17.0 26.4 290 300 A K > + 0 0 157 -2,-0.5 4,-0.8 4,-0.1 3,-0.4 -0.716 50.3 0.7-103.9 157.6 29.2 20.4 26.8 291 301 A G H > S- 0 0 50 -2,-0.3 4,-1.7 1,-0.2 3,-0.5 -0.109 112.8 -24.7 71.2-163.2 28.9 23.5 24.5 292 302 A V H > S+ 0 0 45 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.784 128.8 61.9 -60.7 -33.5 27.1 24.0 21.2 293 303 A Y H > S+ 0 0 9 -3,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.924 105.8 46.3 -61.9 -45.6 27.1 20.3 20.3 294 304 A G H X S+ 0 0 1 -4,-0.8 4,-2.4 -3,-0.5 -1,-0.2 0.909 111.7 51.9 -60.8 -42.0 25.0 19.4 23.3 295 305 A D H X S+ 0 0 72 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.884 108.9 51.6 -63.0 -36.9 22.7 22.3 22.6 296 306 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.902 109.5 47.8 -66.8 -44.3 22.3 21.1 19.0 297 307 A I H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.947 113.5 48.6 -61.1 -46.2 21.4 17.5 20.0 298 308 A K H < S+ 0 0 52 -4,-2.4 4,-0.3 1,-0.2 -2,-0.2 0.910 113.8 47.1 -59.5 -44.0 18.9 18.9 22.6 299 309 A L H >< S+ 0 0 34 -4,-2.4 3,-1.3 1,-0.2 -1,-0.2 0.901 108.2 53.4 -68.1 -41.8 17.3 21.2 20.0 300 310 A L H 3< S+ 0 0 2 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.881 110.0 49.1 -62.0 -35.5 17.1 18.6 17.2 301 311 A W T 3< S+ 0 0 2 -4,-1.8 -31,-0.4 -5,-0.2 -1,-0.3 0.434 85.0 105.7 -85.9 -0.7 15.2 16.3 19.5 302 312 A E S < S- 0 0 90 -3,-1.3 -34,-0.1 -4,-0.3 -35,-0.1 -0.711 85.8-106.7 -76.7 123.9 12.8 19.0 20.6 303 313 A P - 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