==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-NOV-04 1WCG . COMPND 2 MOLECULE: THIOGLUCOSIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BREVICORYNE BRASSICAE; . AUTHOR H.HUSEBYE,S.ARZT,W.P.BURMEISTER,F.V.HAERTEL,A.BRANDT, . 924 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33511.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 685 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 102 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 2.8 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 . 2 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 . 58 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 320 34.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 2.7 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 7 1 0 2 4 2 0 0 2 2 2 4 4 0 0 1 0 1 0 0 0 0 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 10 4 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 0 2 2 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 4 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 3 A Y 0 0 149 0, 0.0 2,-0.3 0, 0.0 397,-0.1 0.000 360.0 360.0 360.0 153.7 20.8 14.8 19.6 2 4 A K - 0 0 115 459,-0.1 459,-0.2 396,-0.1 458,-0.1 -0.986 360.0-100.8-138.4 155.4 20.5 11.1 19.2 3 5 A F - 0 0 7 457,-2.6 395,-0.0 -2,-0.3 458,-0.0 -0.477 46.5-109.7 -71.2 140.1 21.6 8.1 21.2 4 6 A P > - 0 0 44 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.217 27.6-104.1 -70.6 163.0 24.8 6.4 20.0 5 7 A K T 3 S+ 0 0 220 1,-0.3 -2,-0.1 3,-0.0 455,-0.0 0.825 120.0 50.5 -55.3 -37.8 24.8 3.0 18.3 6 8 A D T 3 S+ 0 0 130 2,-0.1 -1,-0.3 404,-0.0 2,-0.1 0.370 80.2 124.8 -86.8 5.3 26.2 1.3 21.4 7 9 A F < - 0 0 14 -3,-1.9 2,-0.7 1,-0.1 403,-0.2 -0.424 60.6-128.8 -66.1 138.3 23.6 2.8 23.8 8 10 A M E -a 410 0A 7 401,-2.3 403,-2.3 -2,-0.1 2,-0.4 -0.815 23.8-171.5 -97.0 112.7 21.7 0.1 25.8 9 11 A F E +a 411 0A 10 -2,-0.7 63,-2.2 401,-0.2 64,-1.3 -0.866 19.9 147.3-100.1 137.4 17.9 0.3 25.7 10 12 A G E -ab 412 73A 0 401,-2.4 403,-2.2 -2,-0.4 2,-0.3 -0.824 34.3-131.0-147.4-174.0 15.9 -2.0 28.0 11 13 A T E -ab 413 74A 0 62,-0.8 64,-3.0 401,-0.3 2,-0.3 -0.953 19.5-142.6-143.4 160.5 12.8 -2.4 30.1 12 14 A S E +ab 414 75A 0 401,-2.2 404,-0.9 -2,-0.3 403,-0.6 -0.949 19.8 165.5-131.2 148.9 12.1 -3.6 33.6 13 15 A T - 0 0 1 62,-2.0 2,-0.3 -2,-0.3 406,-0.0 -0.742 25.0-133.0-133.7-173.8 9.7 -5.6 35.7 14 16 A A > - 0 0 1 -2,-0.2 4,-1.4 62,-0.2 5,-0.3 -0.981 22.2-115.2-145.2 150.5 9.8 -7.1 39.2 15 17 A S H >> S+ 0 0 1 -2,-0.3 4,-2.7 1,-0.2 3,-0.7 0.899 111.2 39.9 -55.1 -57.1 8.9 -10.5 40.4 16 18 A Y H 34 S+ 0 0 13 104,-0.3 4,-0.3 1,-0.2 -1,-0.2 0.837 112.8 58.3 -65.0 -30.2 5.9 -9.8 42.8 17 19 A Q H 34 S+ 0 0 1 -3,-0.1 403,-2.0 1,-0.1 -1,-0.2 0.788 126.1 9.6 -73.5 -25.4 4.6 -7.1 40.4 18 20 A I H << S+ 0 0 7 -4,-1.4 37,-2.2 -3,-0.7 35,-0.6 0.641 108.8 74.3-123.3 -24.6 4.2 -9.5 37.4 19 21 A E < - 0 0 8 -4,-2.7 37,-2.6 -5,-0.3 38,-0.4 0.869 53.0-179.7 -73.2 -43.2 4.7 -13.2 38.2 20 22 A G + 0 0 5 29,-0.4 31,-0.3 -5,-0.3 -1,-0.2 -0.475 46.0 109.7 63.9-147.6 1.6 -14.5 40.0 21 23 A G > + 0 0 9 29,-0.4 3,-1.4 -2,-0.1 6,-0.2 0.865 43.7 164.6 50.6 39.5 2.1 -18.2 40.9 22 24 A W T 3 S+ 0 0 60 28,-1.2 -1,-0.1 1,-0.3 8,-0.1 0.713 73.0 23.3 -68.8 -24.6 2.5 -17.0 44.4 23 25 A N T 3 S+ 0 0 106 27,-0.2 3,-0.3 6,-0.1 -1,-0.3 0.000 100.0 117.2-128.2 29.0 2.0 -20.4 46.1 24 26 A E S X S+ 0 0 62 -3,-1.4 3,-2.0 1,-0.2 -4,-0.0 -0.655 71.0 8.1 -99.5 149.9 3.0 -22.6 43.1 25 27 A D T 3 S- 0 0 55 1,-0.3 71,-0.2 -2,-0.2 -1,-0.2 0.777 129.3 -55.0 56.4 36.5 5.9 -25.1 42.9 26 28 A G T 3 S+ 0 0 40 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.502 85.2 164.0 81.0 6.4 7.0 -24.9 46.5 27 29 A K < - 0 0 21 -3,-2.0 55,-0.2 -6,-0.2 -1,-0.2 -0.329 32.9-128.4 -61.3 133.0 7.4 -21.1 46.6 28 30 A G - 0 0 12 53,-2.5 2,-0.2 1,-0.1 53,-0.1 -0.364 28.4 -90.7 -77.4 160.6 7.6 -19.8 50.2 29 31 A E - 0 0 68 -2,-0.1 96,-2.7 -6,-0.1 97,-0.4 -0.492 43.8-162.3 -67.4 135.4 5.5 -17.0 51.5 30 32 A N B > -I 124 0B 0 94,-0.3 4,-2.4 -2,-0.2 5,-0.2 -0.646 35.8 -96.5-112.5 175.9 7.0 -13.5 51.2 31 33 A I H > S+ 0 0 4 92,-2.2 4,-2.0 1,-0.2 5,-0.1 0.754 123.1 53.3 -67.1 -24.4 6.2 -10.3 53.0 32 34 A W H > S+ 0 0 0 2,-0.2 4,-2.9 91,-0.2 5,-0.3 0.919 108.1 49.3 -76.0 -42.4 4.0 -9.1 50.1 33 35 A D H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.938 113.0 49.5 -53.4 -48.6 1.9 -12.3 50.2 34 36 A R H X S+ 0 0 83 -4,-2.4 4,-2.2 1,-0.2 5,-0.4 0.934 113.0 45.9 -58.9 -47.8 1.6 -11.8 54.0 35 37 A L H X S+ 0 0 8 -4,-2.0 4,-2.6 1,-0.2 7,-0.2 0.943 115.0 43.8 -63.3 -50.7 0.5 -8.1 53.6 36 38 A V H < S+ 0 0 5 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.826 118.4 45.4 -69.5 -27.2 -2.1 -8.6 50.8 37 39 A H H < S+ 0 0 67 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.834 125.3 28.1 -84.6 -31.6 -3.5 -11.7 52.5 38 40 A T H < S+ 0 0 90 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.677 133.9 29.4-107.9 -20.9 -3.8 -10.5 56.0 39 41 A S >< + 0 0 34 -4,-2.6 3,-2.0 -5,-0.4 4,-0.3 -0.451 68.5 155.9-127.9 62.2 -4.2 -6.7 55.6 40 42 A P G > + 0 0 67 0, 0.0 3,-1.4 0, 0.0 6,-0.2 0.775 65.7 69.8 -59.9 -27.4 -6.0 -6.6 52.2 41 43 A E G 3 S+ 0 0 145 1,-0.3 5,-0.1 -3,-0.1 -5,-0.1 0.634 82.7 73.1 -64.1 -17.6 -7.4 -3.1 53.0 42 44 A V G < S+ 0 0 29 -3,-2.0 2,-0.6 -7,-0.2 -1,-0.3 0.766 79.3 82.3 -70.5 -25.1 -4.0 -1.6 52.7 43 45 A I S X S- 0 0 3 -3,-1.4 3,-1.9 -4,-0.3 381,-0.2 -0.737 82.1-141.0 -84.2 122.5 -4.1 -2.0 48.9 44 46 A K T 3 S+ 0 0 139 379,-3.3 380,-0.1 -2,-0.6 -1,-0.1 0.758 97.4 37.2 -63.7 -29.4 -6.1 1.0 47.7 45 47 A D T 3 S- 0 0 61 378,-0.2 -1,-0.3 2,-0.1 379,-0.1 0.235 112.3-112.8-105.2 11.8 -8.1 -0.9 44.9 46 48 A G S < S+ 0 0 61 -3,-1.9 2,-0.2 -6,-0.2 -2,-0.1 0.741 73.8 126.5 69.0 26.8 -8.5 -4.1 47.0 47 49 A T - 0 0 38 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.486 39.0-160.1-109.0 178.5 -6.3 -6.2 44.7 48 50 A N - 0 0 54 -2,-0.2 4,-0.5 -11,-0.0 3,-0.4 -0.911 31.5-109.8-149.2 174.3 -3.3 -8.5 45.2 49 51 A G S S+ 0 0 2 -2,-0.3 -29,-0.4 1,-0.2 -27,-0.1 0.093 75.2 116.8 -96.8 21.9 -0.4 -10.1 43.4 50 52 A D S S- 0 0 38 1,-0.1 -28,-1.2 -29,-0.1 -29,-0.4 0.879 102.5 -1.2 -57.1 -39.9 -1.7 -13.7 43.5 51 53 A I S > S+ 0 0 80 -3,-0.4 3,-2.6 -31,-0.3 5,-0.2 0.690 85.4 157.6-116.6 -47.0 -1.9 -13.8 39.7 52 54 A A T 3 S- 0 0 1 -4,-0.5 -34,-0.2 1,-0.3 -33,-0.1 -0.260 83.5 -18.8 54.4-127.7 -0.8 -10.3 38.5 53 55 A C T 3 S- 0 0 0 -35,-0.6 -1,-0.3 -36,-0.1 -34,-0.2 0.420 85.7-127.2 -87.2 0.5 0.4 -10.7 34.8 54 56 A D X> + 0 0 32 -3,-2.6 4,-2.3 -36,-0.1 3,-1.6 0.794 56.3 152.4 56.2 33.2 0.8 -14.4 35.3 55 57 A S H 3> + 0 0 0 -37,-2.2 4,-0.9 1,-0.3 -36,-0.2 0.656 58.6 76.3 -70.9 -13.3 4.3 -14.1 34.0 56 58 A Y H 34 S+ 0 0 15 -37,-2.6 -1,-0.3 -38,-0.3 -36,-0.1 0.870 116.3 20.5 -57.1 -34.6 5.2 -17.2 36.0 57 59 A H H <4 S+ 0 0 88 -3,-1.6 3,-0.3 -38,-0.4 -2,-0.2 0.739 128.6 49.3-100.7 -29.5 3.4 -19.0 33.2 58 60 A K H >X + 0 0 36 -4,-2.3 4,-1.5 1,-0.2 3,-1.2 0.210 68.8 118.2-100.9 14.6 3.5 -16.4 30.4 59 61 A Y H 3X S+ 0 0 30 -4,-0.9 4,-2.3 1,-0.3 -1,-0.2 0.785 70.4 60.3 -56.9 -31.7 7.2 -15.5 30.4 60 62 A K H 3> S+ 0 0 113 -3,-0.3 4,-2.1 1,-0.2 -1,-0.3 0.883 104.8 50.0 -65.5 -34.9 7.8 -16.7 26.8 61 63 A E H <> S+ 0 0 74 -3,-1.2 4,-1.9 2,-0.2 -1,-0.2 0.891 107.9 53.7 -65.8 -40.7 5.3 -14.2 25.6 62 64 A D H X S+ 0 0 3 -4,-1.5 4,-2.2 1,-0.2 -2,-0.2 0.938 109.8 47.7 -57.0 -46.7 7.1 -11.5 27.6 63 65 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.901 108.0 55.3 -64.2 -39.7 10.3 -12.4 25.9 64 66 A A H X S+ 0 0 56 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.876 108.8 48.0 -60.1 -38.1 8.6 -12.4 22.5 65 67 A I H X S+ 0 0 14 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.923 110.4 50.7 -68.6 -44.1 7.5 -8.8 23.1 66 68 A I H X>S+ 0 0 0 -4,-2.2 5,-1.7 1,-0.2 4,-0.7 0.904 110.8 50.3 -58.1 -41.5 10.9 -7.7 24.2 67 69 A K H ><5S+ 0 0 76 -4,-2.6 3,-0.5 2,-0.2 -1,-0.2 0.881 107.4 52.9 -64.3 -40.4 12.3 -9.3 21.0 68 70 A D H 3<5S+ 0 0 64 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.888 109.2 49.5 -61.9 -39.0 9.8 -7.4 18.9 69 71 A L H 3<5S- 0 0 2 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.677 106.4-135.8 -68.7 -19.0 10.9 -4.2 20.6 70 72 A N T <<5 + 0 0 105 -4,-0.7 -3,-0.2 -3,-0.5 -61,-0.1 0.836 38.0 175.9 61.6 39.2 14.5 -5.2 19.8 71 73 A L < - 0 0 5 -5,-1.7 -61,-0.2 1,-0.1 -1,-0.2 -0.389 35.1-138.2 -71.2 150.3 15.7 -4.2 23.3 72 74 A K S S+ 0 0 85 -63,-2.2 41,-2.6 1,-0.2 2,-0.3 0.827 81.0 8.0 -74.5 -34.9 19.3 -4.9 24.3 73 75 A F E -bc 10 113A 0 -64,-1.3 -62,-0.8 39,-0.2 2,-0.4 -0.962 56.9-142.4-147.7 161.2 18.4 -6.1 27.8 74 76 A Y E -bc 11 114A 3 39,-2.2 41,-2.6 -2,-0.3 2,-0.6 -0.994 14.8-152.3-127.4 121.4 15.6 -7.1 30.1 75 77 A R E +bc 12 115A 0 -64,-3.0 -62,-2.0 -2,-0.4 2,-0.3 -0.853 30.5 154.5 -92.7 120.1 15.7 -6.2 33.8 76 78 A F E - c 0 116A 5 39,-1.9 41,-2.8 -2,-0.6 2,-0.3 -0.931 32.8-125.2-137.9 161.5 13.7 -8.6 35.9 77 79 A S E - c 0 117A 1 -2,-0.3 2,-0.5 39,-0.2 41,-0.2 -0.775 13.2-128.3-110.9 158.9 14.0 -9.7 39.6 78 80 A I - 0 0 0 39,-2.1 2,-0.8 -2,-0.3 42,-0.3 -0.884 20.3-128.3-104.5 131.7 14.3 -13.1 41.2 79 81 A S >> - 0 0 1 -2,-0.5 3,-1.6 1,-0.2 4,-1.0 -0.714 13.6-154.7 -78.9 110.4 11.9 -14.1 44.0 80 82 A W H >> S+ 0 0 0 -2,-0.8 4,-2.5 1,-0.3 3,-0.9 0.883 92.5 55.7 -52.4 -45.4 14.1 -15.2 46.9 81 83 A A H 34 S+ 0 0 0 41,-0.5 -53,-2.5 1,-0.3 -1,-0.3 0.625 100.1 59.4 -71.4 -13.3 11.3 -17.5 48.3 82 84 A R H <4 S+ 0 0 3 -3,-1.6 14,-0.5 -55,-0.2 15,-0.3 0.797 112.9 39.4 -73.9 -33.4 11.0 -19.3 45.0 83 85 A I H << S+ 0 0 0 -4,-1.0 10,-2.5 -3,-0.9 -2,-0.2 0.889 139.3 8.7 -80.5 -46.1 14.7 -20.3 45.3 84 86 A A S >< S- 0 0 0 -4,-2.5 3,-1.8 8,-0.2 -1,-0.3 -0.906 70.4-153.3-141.0 100.5 14.7 -21.0 49.1 85 87 A P T 3 S+ 0 0 42 0, 0.0 41,-0.3 0, 0.0 40,-0.2 0.777 97.0 38.1 -52.4 -33.8 11.2 -20.9 50.6 86 88 A S T 3 S- 0 0 36 2,-0.4 41,-0.3 5,-0.3 3,-0.1 0.516 111.6-115.0 -88.6 -10.9 12.4 -19.9 54.1 87 89 A G S < S+ 0 0 0 -3,-1.8 2,-0.5 1,-0.3 58,-0.1 0.262 86.8 113.3 87.9 -12.3 15.1 -17.6 52.8 88 90 A V > - 0 0 14 3,-0.1 3,-1.1 1,-0.1 -2,-0.4 -0.830 67.0-140.7 -96.3 129.9 17.7 -19.9 54.3 89 91 A M T 3 S+ 0 0 23 -2,-0.5 3,-0.2 1,-0.3 -1,-0.1 0.318 83.3 86.9 -87.3 10.3 19.7 -21.5 51.5 90 92 A N T 3 S+ 0 0 52 1,-0.2 2,-0.5 -6,-0.0 -1,-0.3 0.638 91.8 51.1 -77.3 -15.1 20.0 -25.1 52.9 91 93 A S S < S- 0 0 69 -3,-1.1 -5,-0.3 2,-0.0 2,-0.3 -0.899 76.4-178.5-126.2 99.3 16.7 -25.9 51.4 92 94 A L - 0 0 55 -2,-0.5 -8,-0.2 -8,-0.2 -9,-0.1 -0.712 22.9-138.4 -99.4 149.4 16.5 -25.1 47.7 93 95 A E >> - 0 0 41 -10,-2.5 4,-1.8 -2,-0.3 3,-1.1 -0.905 7.8-160.9-108.2 104.7 13.5 -25.5 45.4 94 96 A P H 3> S+ 0 0 91 0, 0.0 4,-2.5 0, 0.0 -1,-0.1 0.798 89.5 60.3 -55.9 -31.6 14.6 -26.8 42.0 95 97 A K H 3> S+ 0 0 116 2,-0.2 4,-1.7 1,-0.2 -12,-0.1 0.850 105.5 48.1 -66.5 -33.3 11.3 -25.7 40.4 96 98 A G H <> S+ 0 0 1 -3,-1.1 4,-1.6 -14,-0.5 -13,-0.2 0.917 112.2 48.0 -70.5 -44.6 12.0 -22.1 41.3 97 99 A I H X S+ 0 0 12 -4,-1.8 4,-2.4 -15,-0.3 -2,-0.2 0.900 110.0 54.6 -59.1 -40.9 15.6 -22.3 40.0 98 100 A A H X S+ 0 0 40 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.872 102.3 56.5 -63.5 -39.8 14.2 -23.9 36.8 99 101 A Y H X S+ 0 0 12 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.950 111.5 41.7 -56.3 -51.0 11.8 -21.0 36.2 100 102 A Y H X S+ 0 0 0 -4,-1.6 4,-3.0 1,-0.2 5,-0.2 0.887 113.3 53.0 -70.7 -35.1 14.6 -18.5 36.2 101 103 A N H X S+ 0 0 36 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.925 109.8 50.1 -59.5 -42.5 16.8 -20.7 34.2 102 104 A N H X S+ 0 0 73 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.912 113.1 45.1 -62.5 -43.4 14.0 -21.0 31.6 103 105 A L H X S+ 0 0 6 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.946 114.6 47.9 -65.2 -49.1 13.6 -17.2 31.5 104 106 A I H X S+ 0 0 0 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.925 114.1 47.0 -56.7 -46.7 17.3 -16.6 31.2 105 107 A N H X S+ 0 0 71 -4,-2.9 4,-2.4 -5,-0.2 -1,-0.2 0.873 110.2 52.9 -67.1 -35.6 17.7 -19.2 28.5 106 108 A E H X S+ 0 0 29 -4,-2.2 4,-0.9 -5,-0.2 -1,-0.2 0.914 110.9 47.7 -63.7 -43.0 14.7 -17.8 26.6 107 109 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.5 1,-0.2 3,-0.7 0.948 112.7 48.0 -61.1 -48.7 16.2 -14.3 26.7 108 110 A I H ><5S+ 0 0 65 -4,-2.5 3,-2.0 1,-0.3 -2,-0.2 0.889 106.5 55.0 -65.8 -39.0 19.6 -15.6 25.5 109 111 A K H 3<5S+ 0 0 146 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.754 110.7 48.9 -66.5 -19.6 18.3 -17.6 22.6 110 112 A N T <<5S- 0 0 39 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.177 120.5-111.9 -99.8 15.4 16.6 -14.4 21.5 111 113 A D T < 5S+ 0 0 136 -3,-2.0 2,-0.4 1,-0.2 -3,-0.2 0.817 71.8 138.4 58.7 35.6 19.8 -12.4 21.9 112 114 A I < - 0 0 4 -5,-2.5 -39,-0.2 -6,-0.1 -1,-0.2 -0.928 53.1-126.3-109.6 134.2 18.6 -10.3 24.8 113 115 A I E -c 73 0A 46 -41,-2.6 -39,-2.2 -2,-0.4 2,-0.4 -0.668 20.2-133.9 -78.2 125.5 20.9 -9.7 27.8 114 116 A P E -c 74 0A 5 0, 0.0 45,-0.6 0, 0.0 2,-0.5 -0.697 18.4-170.0 -77.9 128.9 19.5 -10.6 31.2 115 117 A L E -cd 75 159A 0 -41,-2.6 -39,-1.9 -2,-0.4 2,-0.5 -0.975 16.2-155.2-118.0 112.1 19.9 -8.0 33.9 116 118 A V E -cd 76 160A 0 43,-2.2 45,-2.8 -2,-0.5 2,-0.6 -0.806 15.4-158.2-105.8 124.4 19.0 -9.5 37.2 117 119 A T E -cd 77 161A 0 -41,-2.8 -39,-2.1 -2,-0.5 3,-0.2 -0.847 6.4-164.0 -90.8 120.2 17.8 -7.7 40.3 118 120 A M E S+ 0 0 0 43,-3.1 2,-0.5 -2,-0.6 -38,-0.2 0.905 77.4 27.9 -71.4 -42.7 18.4 -10.0 43.3 119 121 A Y E + d 0 163A 2 43,-1.8 45,-2.5 42,-0.4 -1,-0.3 -0.907 53.9 160.8-132.1 105.0 16.1 -8.2 45.7 120 122 A H S S- 0 0 3 -2,-0.5 -104,-0.3 -42,-0.3 -43,-0.1 -0.402 77.4 -75.0-119.9 50.5 13.1 -6.2 44.6 121 123 A W S S+ 0 0 11 1,-0.1 2,-1.0 43,-0.1 -90,-0.1 0.269 96.5 118.4 93.2 -1.9 11.3 -6.1 47.9 122 124 A D + 0 0 1 -44,-0.2 -41,-0.5 -91,-0.1 -42,-0.3 -0.452 40.4 179.5-100.4 63.9 9.9 -9.6 48.3 123 125 A L - 0 0 0 -2,-1.0 -92,-2.2 1,-0.1 -91,-0.2 -0.360 38.4-103.3 -60.7 134.2 11.7 -10.8 51.5 124 126 A P B >> -I 30 0B 0 0, 0.0 4,-1.6 0, 0.0 3,-0.5 -0.372 28.1-128.1 -55.6 135.6 10.8 -14.4 52.6 125 127 A Q H 3> S+ 0 0 13 -96,-2.7 4,-2.2 1,-0.2 5,-0.2 0.821 106.0 62.7 -62.5 -32.3 8.4 -14.1 55.5 126 128 A Y H 3> S+ 0 0 45 -97,-0.4 4,-0.6 -41,-0.3 -1,-0.2 0.928 105.7 47.2 -56.7 -43.5 10.5 -16.4 57.7 127 129 A L H X4>S+ 0 0 0 -3,-0.5 5,-2.1 -41,-0.3 3,-0.7 0.860 108.3 54.7 -67.9 -34.0 13.3 -13.9 57.5 128 130 A Q H ><5S+ 0 0 21 -4,-1.6 3,-2.0 1,-0.2 -1,-0.2 0.870 99.0 62.3 -64.9 -33.6 10.9 -11.1 58.3 129 131 A D H 3<5S+ 0 0 37 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.741 99.5 55.3 -64.6 -21.9 9.9 -13.0 61.4 130 132 A L T <<5S- 0 0 0 -3,-0.7 -1,-0.3 -4,-0.6 -2,-0.2 0.501 137.2 -89.1 -78.6 -8.0 13.6 -12.5 62.5 131 133 A G T X 5 - 0 0 3 -3,-2.0 3,-1.3 -4,-0.2 -3,-0.2 0.264 54.4-136.8 112.9 -9.2 13.1 -8.8 62.1 132 134 A G G > S+ 0 0 52 0, 0.0 3,-1.3 0, 0.0 4,-0.4 0.717 93.8 71.8 -56.0 -22.4 21.8 -6.9 61.3 137 139 A I T >> S+ 0 0 32 1,-0.2 4,-1.3 2,-0.2 3,-1.0 0.716 78.7 80.6 -65.0 -17.7 22.0 -10.7 60.8 138 140 A M H <> S+ 0 0 0 -3,-2.4 4,-2.4 -6,-0.4 -1,-0.2 0.768 79.5 65.0 -62.7 -26.6 20.0 -10.2 57.6 139 141 A S H <> S+ 0 0 4 -3,-1.3 4,-2.1 -4,-0.2 -1,-0.3 0.860 101.2 49.6 -67.1 -32.4 23.2 -9.2 55.6 140 142 A D H <> S+ 0 0 60 -3,-1.0 4,-1.9 -4,-0.4 -1,-0.2 0.883 109.8 51.2 -70.3 -38.9 24.6 -12.7 56.1 141 143 A Y H X S+ 0 0 15 -4,-1.3 4,-1.9 1,-0.2 -2,-0.2 0.917 111.2 48.6 -61.9 -40.5 21.4 -14.3 54.9 142 144 A F H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.909 106.7 55.9 -64.6 -42.3 21.5 -12.0 51.8 143 145 A K H X S+ 0 0 53 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.913 109.1 47.0 -54.5 -44.7 25.2 -12.9 51.2 144 146 A E H X S+ 0 0 28 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.859 110.5 52.2 -68.6 -36.2 24.2 -16.6 51.1 145 147 A Y H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.950 109.8 48.9 -60.7 -49.6 21.3 -15.9 48.8 146 148 A A H X S+ 0 0 0 -4,-2.9 4,-2.8 1,-0.2 5,-0.3 0.911 106.5 57.5 -57.1 -43.4 23.6 -14.0 46.4 147 149 A R H X S+ 0 0 68 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.919 107.8 47.0 -52.2 -47.4 26.0 -17.0 46.5 148 150 A V H X S+ 0 0 14 -4,-1.8 4,-2.5 2,-0.2 5,-0.3 0.916 110.8 51.5 -64.0 -43.1 23.2 -19.3 45.3 149 151 A L H X>S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 5,-0.6 0.932 112.4 45.7 -60.3 -45.4 22.2 -16.8 42.5 150 152 A F H X5S+ 0 0 0 -4,-2.8 4,-1.5 3,-0.2 -1,-0.2 0.908 112.9 52.2 -62.8 -40.8 25.8 -16.6 41.3 151 153 A T H <5S+ 0 0 77 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.917 120.4 29.9 -61.2 -48.5 26.2 -20.4 41.5 152 154 A Y H <5S+ 0 0 98 -4,-2.5 -2,-0.2 -5,-0.1 -1,-0.2 0.797 136.8 19.1 -85.6 -30.4 23.1 -21.3 39.4 153 155 A F H >X5S+ 0 0 0 -4,-2.5 4,-2.8 -5,-0.3 3,-1.8 0.584 94.8 89.8-119.7 -15.3 22.8 -18.3 37.1 154 156 A G T 3<> - 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