==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 06-AUG-00 1E61 . COMPND 2 MOLECULE: DMSO REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOBACTER CAPSULATUS; . AUTHOR S.BAILEY,B.BENNETT,B.ADAMS,A.T.SMITH,R.C.BRAY . 1533 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 53844.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 980 63.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 116 7.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 128 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.1 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 . 12 0.8 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 . 90 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 187 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 354 23.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.3 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 6 5 8 9 3 5 1 4 1 2 4 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 4 8 4 6 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 . 12 4 4 4 4 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 ANTIPARALLEL BRIDGES PER LADDER . 6 2 2 2 0 2 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 4 A A 0 0 89 0, 0.0 20,-2.2 0, 0.0 21,-0.4 0.000 360.0 360.0 360.0 137.8 43.9 82.0 43.1 2 5 A N + 0 0 106 17,-0.2 2,-0.3 18,-0.2 17,-0.2 -0.977 360.0 57.1-137.7 139.3 43.1 81.9 46.8 3 6 A G E S-A 18 0A 40 15,-1.4 15,-2.9 -2,-0.3 2,-0.4 -0.916 79.6 -61.5 136.2-167.7 39.7 80.9 48.2 4 7 A T E -A 17 0A 104 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.985 35.2-174.5-128.9 140.0 37.2 78.1 48.1 5 8 A V E -A 16 0A 38 11,-1.5 11,-2.8 -2,-0.4 2,-0.3 -0.998 18.6-135.8-131.7 139.7 35.2 76.5 45.2 6 9 A M E +A 15 0A 42 -2,-0.3 479,-1.2 9,-0.2 2,-0.2 -0.728 39.0 140.8 -97.7 135.0 32.4 73.8 45.4 7 10 A S E -A 14 0A 0 7,-2.4 7,-2.0 -2,-0.3 2,-0.3 -0.792 30.7-136.2-149.6-164.8 32.5 71.0 42.8 8 11 A G E -A 13 0A 0 5,-0.2 2,-0.2 -2,-0.2 5,-0.2 -0.941 14.3-179.7-156.2 178.9 31.7 67.2 42.8 9 12 A S E > -A 12 0A 0 3,-1.2 3,-0.8 -2,-0.3 106,-0.1 -0.874 56.7 -67.9-162.0-173.6 32.9 63.8 41.6 10 13 A H T 3 S+ 0 0 1 -2,-0.2 182,-1.9 1,-0.2 3,-0.1 0.655 131.6 51.7 -66.4 -12.4 32.1 60.0 41.6 11 14 A W T 3 S- 0 0 9 1,-0.3 25,-0.5 180,-0.2 2,-0.3 0.546 120.4 -83.9-103.9 -8.0 32.9 60.2 45.4 12 15 A G E < -A 9 0A 1 -3,-0.8 -3,-1.2 180,-0.1 -1,-0.3 -0.844 53.4 -47.0 137.8-179.8 30.6 63.1 46.4 13 16 A V E +A 8 0A 1 183,-0.3 16,-1.8 -2,-0.3 2,-0.3 -0.697 60.8 167.3 -85.2 140.3 30.2 66.9 46.6 14 17 A F E -AB 7 28A 0 -7,-2.0 -7,-2.4 -2,-0.3 2,-0.5 -0.989 34.4-124.9-149.1 166.3 33.2 68.7 48.2 15 18 A T E -AB 6 27A 42 12,-3.6 12,-3.3 -2,-0.3 2,-0.4 -0.939 26.1-147.4-116.3 129.4 34.7 72.2 48.7 16 19 A A E -AB 5 26A 0 -11,-2.8 -11,-1.5 -2,-0.5 2,-0.5 -0.804 5.2-142.9-100.3 138.6 38.3 72.8 47.7 17 20 A T E -AB 4 25A 43 8,-2.6 7,-3.0 -2,-0.4 8,-0.9 -0.815 19.8-162.3 -91.2 124.0 40.8 75.1 49.3 18 21 A V E -AB 3 23A 4 -15,-2.9 -15,-1.4 -2,-0.5 2,-0.6 -0.957 8.2-174.5-117.0 117.7 42.9 76.9 46.7 19 22 A E E > S- B 0 22A 96 3,-3.1 3,-1.4 -2,-0.6 -17,-0.2 -0.966 72.3 -27.4-116.1 116.0 46.2 78.5 47.7 20 23 A N T 3 S- 0 0 133 -2,-0.6 -18,-0.2 1,-0.3 -1,-0.2 0.892 126.3 -45.6 45.3 58.8 48.1 80.4 45.1 21 24 A G T 3 S+ 0 0 42 -20,-2.2 2,-0.4 1,-0.2 -1,-0.3 0.608 119.9 103.4 66.3 12.2 46.7 78.4 42.2 22 25 A R E < S-B 19 0A 137 -3,-1.4 -3,-3.1 -21,-0.4 2,-0.5 -0.982 72.2-127.7-122.9 132.9 47.2 75.0 43.8 23 26 A A E +B 18 0A 3 -2,-0.4 -5,-0.3 -5,-0.2 3,-0.1 -0.752 30.0 176.3 -77.5 127.0 44.4 73.0 45.4 24 27 A T E + 0 0 58 -7,-3.0 2,-0.3 -2,-0.5 -6,-0.1 0.544 57.4 10.0-111.7 -10.7 45.5 72.1 48.9 25 28 A A E -B 17 0A 36 -8,-0.9 -8,-2.6 2,-0.0 2,-0.5 -0.950 51.0-149.3-165.1 146.3 42.5 70.3 50.5 26 29 A F E -B 16 0A 22 -2,-0.3 -10,-0.2 -10,-0.2 17,-0.1 -0.997 21.7-168.5-116.4 117.2 39.1 68.8 49.5 27 30 A T E -B 15 0A 74 -12,-3.3 -12,-3.6 -2,-0.5 3,-0.1 -0.953 25.2-108.4-111.6 136.5 36.5 69.0 52.3 28 31 A P E -B 14 0A 53 0, 0.0 -14,-0.3 0, 0.0 -16,-0.0 -0.114 38.8 -91.8 -60.2 152.2 33.2 67.2 52.2 29 32 A W > - 0 0 33 -16,-1.8 3,-1.2 1,-0.1 -16,-0.0 -0.282 32.6-128.9 -55.7 139.8 29.8 68.9 51.6 30 33 A E T 3 S+ 0 0 190 1,-0.2 -1,-0.1 -3,-0.1 -16,-0.0 0.711 107.9 53.9 -72.7 -17.6 28.2 69.7 55.0 31 34 A K T 3 S+ 0 0 120 3,-0.0 -1,-0.2 2,-0.0 -2,-0.1 0.362 79.9 109.4 -93.3 8.0 25.0 68.0 54.0 32 35 A D < - 0 0 16 -3,-1.2 166,-0.1 1,-0.1 165,-0.1 -0.728 58.3-155.9 -85.3 119.4 26.7 64.7 53.0 33 36 A P S S+ 0 0 74 0, 0.0 -1,-0.1 0, 0.0 165,-0.1 0.666 81.6 11.9 -69.4 -16.3 25.7 62.2 55.7 34 37 A H S S- 0 0 87 163,-0.2 167,-0.1 156,-0.0 -3,-0.0 -0.498 76.8-160.5-164.9 80.3 28.7 59.9 55.2 35 38 A P - 0 0 52 0, 0.0 -23,-0.1 0, 0.0 155,-0.0 -0.209 22.9-112.1 -64.5 153.3 31.7 61.1 53.1 36 39 A S > - 0 0 7 -25,-0.5 3,-1.6 154,-0.2 -25,-0.0 -0.777 8.1-139.7 -90.6 136.9 34.3 58.8 51.6 37 40 A P T > S+ 0 0 95 0, 0.0 3,-0.9 0, 0.0 4,-0.3 0.644 94.7 80.0 -63.8 -14.2 37.9 58.8 52.8 38 41 A M T >> + 0 0 4 1,-0.2 4,-1.5 2,-0.2 3,-1.5 0.695 64.9 90.9 -66.8 -19.1 39.0 58.4 49.2 39 42 A L H <> S+ 0 0 13 -3,-1.6 4,-1.8 1,-0.3 -1,-0.2 0.845 80.2 59.0 -46.5 -40.0 38.6 62.2 48.7 40 43 A A H <> S+ 0 0 63 -3,-0.9 4,-1.6 1,-0.2 -1,-0.3 0.816 105.2 48.4 -62.8 -30.8 42.2 62.8 49.7 41 44 A G H <> S+ 0 0 0 -3,-1.5 4,-2.2 -4,-0.3 -1,-0.2 0.802 104.0 60.9 -77.5 -28.9 43.4 60.5 46.8 42 45 A V H < S+ 0 0 1 -4,-1.5 4,-0.5 2,-0.2 -2,-0.2 0.947 106.8 46.0 -62.9 -45.1 41.2 62.4 44.4 43 46 A L H >X S+ 0 0 24 -4,-1.8 3,-1.5 1,-0.2 4,-0.6 0.944 111.8 51.8 -60.6 -46.1 43.1 65.6 45.2 44 47 A D H >X S+ 0 0 43 -4,-1.6 4,-1.8 1,-0.3 3,-1.1 0.847 96.0 68.5 -60.0 -33.1 46.4 63.8 44.9 45 48 A S H 3< S+ 0 0 7 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.666 91.0 62.7 -65.0 -19.9 45.5 62.4 41.4 46 49 A I H <4 S+ 0 0 0 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.847 121.3 19.7 -66.4 -38.0 45.7 65.9 40.0 47 50 A Y H << S+ 0 0 41 -3,-1.1 -2,-0.2 -4,-0.6 -1,-0.1 0.482 89.9 126.5-116.6 -2.6 49.4 66.2 40.9 48 51 A S S >< S- 0 0 6 -4,-1.8 3,-2.3 1,-0.1 593,-0.1 0.003 74.2-100.5 -63.9 165.9 50.9 62.7 41.4 49 52 A P T 3 S+ 0 0 97 0, 0.0 713,-0.6 0, 0.0 -1,-0.1 0.704 120.1 60.0 -58.9 -21.2 54.0 61.3 39.6 50 53 A T T 3 S+ 0 0 0 590,-0.4 398,-2.6 711,-0.1 2,-0.1 0.316 72.7 125.6 -95.0 16.2 51.8 59.4 37.2 51 54 A R B < -C 447 0B 5 -3,-2.3 2,-0.6 396,-0.2 396,-0.2 -0.434 66.5-122.1 -69.8 130.7 50.0 62.5 35.8 52 55 A I - 0 0 0 394,-1.9 -1,-0.1 409,-0.2 441,-0.1 -0.747 32.4-179.5 -79.8 121.2 50.4 62.6 32.0 53 56 A K + 0 0 49 -2,-0.6 440,-2.1 713,-0.3 -1,-0.2 0.884 53.2 14.0 -89.8 -44.0 52.1 65.8 31.0 54 57 A Y S S- 0 0 37 438,-0.1 -1,-0.2 712,-0.1 2,-0.1 -0.922 81.4 -86.1-133.2 165.1 52.5 65.9 27.2 55 58 A P - 0 0 0 0, 0.0 26,-1.8 0, 0.0 2,-0.3 -0.413 50.3-173.0 -68.3 134.5 51.3 64.2 24.0 56 59 A M E -DE 80 458C 1 402,-2.0 402,-2.2 24,-0.2 2,-0.4 -0.961 17.6-156.4-132.3 152.1 53.5 61.2 23.2 57 60 A V E -DE 79 457C 2 22,-2.1 22,-2.2 -2,-0.3 400,-0.2 -0.998 32.7-109.8-128.6 132.7 53.8 58.7 20.2 58 61 A R E >> -D 78 0C 4 398,-3.6 4,-2.0 -2,-0.4 3,-0.7 -0.476 31.1-128.8 -59.0 129.0 55.2 55.1 20.6 59 62 A R H 3> S+ 0 0 102 18,-2.3 4,-2.4 1,-0.2 5,-0.2 0.866 103.8 50.7 -53.0 -46.7 58.6 55.2 18.8 60 63 A E H 3> S+ 0 0 37 17,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.847 111.9 48.4 -61.6 -33.7 58.1 52.2 16.6 61 64 A F H <> S+ 0 0 9 -3,-0.7 4,-2.3 2,-0.2 -1,-0.2 0.864 110.4 50.5 -71.0 -41.0 54.7 53.5 15.4 62 65 A L H < S+ 0 0 70 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.915 117.7 40.5 -61.7 -46.2 56.2 57.0 14.6 63 66 A E H < S+ 0 0 122 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.871 135.2 11.9 -72.4 -44.5 59.0 55.4 12.6 64 67 A K H >< S- 0 0 133 -4,-2.5 3,-1.9 1,-0.2 -3,-0.2 0.421 77.4-165.2-119.6 1.1 57.2 52.6 10.8 65 68 A G G >< S+ 0 0 24 -4,-2.3 3,-2.2 1,-0.3 -1,-0.2 -0.182 78.7 6.3 54.8-129.0 53.4 53.1 11.1 66 69 A V G 3 S+ 0 0 55 1,-0.3 -1,-0.3 -5,-0.0 -5,-0.1 0.744 132.3 57.7 -60.6 -21.9 51.4 50.0 10.1 67 70 A N G < S+ 0 0 131 -3,-1.9 -1,-0.3 -6,-0.1 -2,-0.2 0.256 79.1 124.3 -92.7 13.0 54.7 48.0 9.7 68 71 A A S < S- 0 0 12 -3,-2.2 2,-0.7 371,-0.1 -7,-0.1 -0.320 76.3-102.0 -68.8 158.2 55.9 48.6 13.3 69 72 A D > - 0 0 89 1,-0.1 3,-0.7 2,-0.0 -1,-0.1 -0.735 36.2-166.5 -76.6 112.3 56.7 45.6 15.5 70 73 A R G > S+ 0 0 61 -2,-0.7 3,-1.1 1,-0.2 -1,-0.1 0.575 71.4 80.7 -84.6 0.6 53.5 45.5 17.7 71 74 A S G 3 S+ 0 0 38 1,-0.3 -1,-0.2 365,-0.1 365,-0.0 0.698 84.3 60.9 -81.1 -17.2 55.0 43.1 20.3 72 75 A T G X + 0 0 16 -3,-0.7 3,-1.9 2,-0.1 5,-0.3 0.353 69.0 128.6 -90.9 6.1 56.8 45.9 22.1 73 76 A R T < S+ 0 0 15 -3,-1.1 381,-0.2 1,-0.3 383,-0.1 -0.334 71.5 34.2 -57.5 137.6 53.6 47.8 23.0 74 77 A G T 3 S+ 0 0 16 379,-0.9 -1,-0.3 381,-0.3 380,-0.1 0.222 84.8 108.0 96.4 -8.4 53.8 48.5 26.8 75 78 A N S < S- 0 0 75 -3,-1.9 -2,-0.1 2,-0.1 3,-0.1 0.554 84.2-120.6 -82.4 -2.5 57.6 48.9 27.0 76 79 A G + 0 0 24 377,-0.5 2,-1.7 1,-0.2 689,-0.4 0.586 62.5 142.5 81.9 6.4 57.7 52.6 27.6 77 80 A D + 0 0 55 -5,-0.3 -18,-2.3 687,-0.1 -17,-0.3 -0.610 29.9 156.4 -84.8 84.7 59.7 53.7 24.5 78 81 A F E -D 58 0C 7 -2,-1.7 2,-0.4 -20,-0.2 -20,-0.2 -0.748 35.8-145.7-110.2 159.6 57.8 56.9 23.8 79 82 A V E -D 57 0C 35 -22,-2.2 -22,-2.1 -2,-0.3 2,-0.3 -0.989 20.9-126.7-125.0 124.3 58.7 60.1 21.9 80 83 A R E +D 56 0C 126 -2,-0.4 2,-0.3 -24,-0.2 -24,-0.2 -0.593 34.7 178.6 -74.7 130.9 57.3 63.5 23.0 81 84 A V - 0 0 11 -26,-1.8 2,-0.1 -2,-0.3 -1,-0.0 -0.885 30.7 -97.2-129.0 163.4 55.6 65.5 20.2 82 85 A S > - 0 0 64 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.427 35.7-114.3 -74.2 156.6 53.8 68.8 19.8 83 86 A W H > S+ 0 0 14 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.889 115.3 55.2 -56.0 -43.1 50.0 69.0 19.9 84 87 A D H > S+ 0 0 100 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.936 109.5 46.1 -61.3 -40.9 49.7 70.0 16.2 85 88 A Q H > S+ 0 0 101 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.894 114.8 48.2 -66.5 -37.8 51.8 67.0 15.1 86 89 A A H X S+ 0 0 1 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.969 111.9 47.3 -68.5 -47.7 49.7 64.6 17.4 87 90 A L H X S+ 0 0 1 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.879 111.0 52.4 -61.5 -40.2 46.3 65.9 16.2 88 91 A D H X S+ 0 0 90 -4,-2.0 4,-2.3 -5,-0.3 -1,-0.2 0.932 111.3 47.8 -59.1 -46.1 47.3 65.7 12.6 89 92 A L H X S+ 0 0 48 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.923 111.7 48.5 -63.0 -46.2 48.4 62.1 13.1 90 93 A V H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.964 113.0 47.6 -61.8 -48.2 45.2 61.1 14.9 91 94 A A H X S+ 0 0 8 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.909 110.9 52.3 -59.0 -37.7 43.0 62.7 12.2 92 95 A A H X S+ 0 0 55 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.888 110.6 47.0 -67.5 -35.9 45.0 61.0 9.4 93 96 A E H X S+ 0 0 22 -4,-2.0 4,-2.5 -3,-0.2 5,-0.3 0.912 110.4 51.6 -75.0 -38.4 44.6 57.6 11.0 94 97 A V H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.946 114.0 45.2 -58.8 -48.6 40.8 58.0 11.6 95 98 A K H X S+ 0 0 93 -4,-2.2 4,-2.7 -5,-0.2 5,-0.2 0.950 112.3 50.5 -59.9 -46.0 40.4 59.0 7.9 96 99 A R H X S+ 0 0 58 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.899 112.6 45.0 -62.4 -45.2 42.6 56.2 6.6 97 100 A V H X>S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.8 0.952 114.3 49.3 -68.1 -42.0 40.8 53.4 8.5 98 101 A E H X5S+ 0 0 22 -4,-2.3 4,-0.9 -5,-0.3 -2,-0.2 0.886 116.4 42.3 -62.5 -42.7 37.3 54.8 7.6 99 102 A E H <5S+ 0 0 147 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.889 122.5 37.1 -71.4 -40.4 38.2 55.1 3.9 100 103 A T H <5S+ 0 0 90 -4,-2.6 -2,-0.2 -5,-0.2 -3,-0.2 0.853 134.9 16.4 -79.2 -39.9 40.0 51.7 3.6 101 104 A Y H <5S- 0 0 82 -4,-2.7 3,-0.2 -5,-0.3 -3,-0.2 0.606 95.7-131.5-113.0 -16.4 38.0 49.5 5.9 102 105 A G ><< - 0 0 15 -4,-0.9 3,-1.6 -5,-0.8 -1,-0.2 -0.238 50.5 -50.6 91.5-178.4 34.6 51.3 6.5 103 106 A P G > S+ 0 0 53 0, 0.0 3,-1.5 0, 0.0 34,-0.3 0.785 131.6 68.1 -65.8 -28.2 32.8 51.9 9.8 104 107 A E G 3 S+ 0 0 87 1,-0.3 -2,-0.2 -3,-0.2 -6,-0.1 0.676 91.0 64.3 -64.0 -18.4 33.3 48.2 10.7 105 108 A G G < S+ 0 0 0 -3,-1.6 307,-2.3 306,-0.2 308,-1.8 0.569 91.3 71.7 -82.1 -12.7 37.1 48.8 11.0 106 109 A V E < -f 413 0C 0 -3,-1.5 31,-3.3 -4,-0.2 2,-0.6 -0.932 67.1-153.3-109.3 123.6 36.8 51.2 14.0 107 110 A F E +fg 414 137C 9 306,-2.6 308,-1.6 -2,-0.5 31,-0.2 -0.867 23.2 164.1 -95.6 121.3 35.9 50.0 17.5 108 111 A G + 0 0 0 29,-3.3 30,-0.2 -2,-0.6 31,-0.1 0.119 38.4 109.4-119.4 17.3 34.3 52.8 19.5 109 112 A G + 0 0 10 28,-0.4 -1,-0.1 29,-0.1 29,-0.1 0.848 46.3 178.3 -59.6 -43.7 32.7 51.0 22.5 110 113 A S - 0 0 1 305,-0.2 307,-0.2 1,-0.2 -1,-0.1 0.765 17.5-154.0 43.4 53.1 35.3 52.5 24.8 111 114 A Y + 0 0 47 274,-0.1 2,-0.2 308,-0.1 -1,-0.2 -0.191 33.4 124.9 -56.1 132.9 33.9 51.0 28.0 112 115 A G - 0 0 11 307,-0.2 307,-0.2 1,-0.1 11,-0.1 -0.864 64.9-120.1 178.0 157.4 34.7 53.0 31.2 113 116 A W + 0 0 19 -2,-0.2 306,-0.2 1,-0.2 -1,-0.1 0.664 49.6 166.4 -77.6 -13.9 33.6 54.8 34.4 114 117 A K - 0 0 14 304,-2.1 -1,-0.2 -3,-0.1 7,-0.1 0.001 48.6 -65.0 38.6-138.9 35.2 58.1 33.3 115 118 A S - 0 0 16 5,-0.2 7,-0.2 2,-0.1 -106,-0.1 -0.963 53.8 -96.0-136.2 154.8 34.0 61.1 35.5 116 119 A P + 0 0 2 0, 0.0 78,-0.1 0, 0.0 -106,-0.1 -0.102 63.8 114.9 -66.8 166.7 30.5 62.6 35.9 117 120 A G - 0 0 0 355,-0.1 354,-0.2 2,-0.1 -2,-0.1 -0.068 55.4-133.5 134.8 129.2 29.4 65.7 33.9 118 121 A R S S+ 0 0 43 352,-2.4 255,-1.9 253,-0.1 3,-0.2 0.770 105.7 31.4 -77.8 -28.8 26.8 66.4 31.2 119 122 A L S S+ 0 0 0 351,-0.2 2,-2.2 1,-0.2 350,-0.1 0.872 117.2 51.7 -93.0 -53.1 29.1 68.4 28.9 120 123 A H + 0 0 8 348,-0.1 2,-0.9 350,-0.1 -5,-0.2 -0.311 68.2 143.6 -83.6 64.3 32.5 66.8 29.5 121 124 A N >> - 0 0 11 -2,-2.2 4,-2.5 -3,-0.2 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156.6 43.8 75.8 35.4 490 504 A P - 0 0 59 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.169 55.1-123.6 -51.5 135.8 44.7 72.9 33.2 491 505 A L > - 0 0 21 -3,-0.1 3,-2.3 -445,-0.1 -25,-0.0 -0.548 60.5 -28.9 -85.5 151.5 48.1 71.4 34.2 492 506 A Y T 3 S- 0 0 121 1,-0.2 -438,-0.1 -2,-0.2 -439,-0.1 -0.228 122.5 -31.1 48.5-131.9 51.1 71.0 31.9 493 507 A E T 3 S+ 0 0 67 -440,-2.1 -1,-0.2 -441,-0.1 -439,-0.1 0.132 96.7 137.9-107.9 26.5 49.9 70.5 28.3 494 508 A A < - 0 0 8 -3,-2.3 2,-0.3 -33,-0.1 -33,-0.2 -0.312 29.7-171.8 -71.7 145.1 46.6 68.7 29.2 495 509 A R B -u 461 0J 89 -35,-2.0 -33,-0.8 -2,-0.1 -2,-0.0 -0.945 30.8 -98.6-131.4 151.4 43.4 69.6 27.3 496 510 A S > - 0 0 11 -2,-0.3 4,-1.8 -35,-0.2 3,-0.1 -0.392 34.1-115.8 -68.3 155.4 39.8 68.5 27.9 497 511 A D H > S+ 0 0 13 -35,-0.2 4,-2.9 1,-0.2 5,-0.3 0.868 116.1 59.4 -55.7 -39.1 38.5 65.6 25.7 498 512 A Y H > S+ 0 0 16 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.950 106.3 45.8 -53.9 -49.9 36.0 68.1 24.2 499 513 A D H > S+ 0 0 86 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.829 113.1 50.4 -64.1 -38.8 38.8 70.4 22.9 500 514 A I H X S+ 0 0 0 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.961 114.1 43.7 -63.8 -47.9 40.8 67.4 21.6 501 515 A F H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.818 110.4 54.9 -69.7 -34.0 37.8 66.0 19.7 502 516 A A H X S+ 0 0 17 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.881 109.3 48.7 -63.7 -40.0 36.7 69.4 18.3 503 517 A A H X S+ 0 0 22 -4,-1.4 4,-1.5 -5,-0.2 -2,-0.2 0.864 111.9 47.9 -71.0 -34.4 40.2 69.9 16.9 504 518 A V H X S+ 0 0 0 -4,-1.7 4,-1.2 2,-0.2 -2,-0.2 0.909 111.9 51.2 -70.6 -38.7 40.1 66.4 15.3 505 519 A A H ><>S+ 0 0 2 -4,-2.4 5,-2.7 2,-0.2 3,-0.8 0.936 106.2 54.0 -64.4 -38.2 36.7 67.1 13.9 506 520 A E H ><5S+ 0 0 123 -4,-2.4 3,-1.8 4,-0.3 5,-0.3 0.928 106.1 53.7 -59.6 -45.5 37.9 70.4 12.4 507 521 A R H 3<5S+ 0 0 84 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.753 107.0 50.1 -61.8 -25.5 40.6 68.5 10.6 508 522 A L T <<5S- 0 0 33 -4,-1.2 -1,-0.3 -3,-0.8 -2,-0.2 0.228 122.6-108.1 -94.2 7.1 38.1 66.1 9.1 509 523 A G T < 5S+ 0 0 57 -3,-1.8 -3,-0.2 -5,-0.1 -2,-0.1 0.677 97.4 99.1 75.3 23.7 36.1 69.1 7.9 510 524 A K >< + 0 0 76 -5,-2.7 4,-1.7 -6,-0.2 -4,-0.3 -0.040 35.2 126.6-126.4 28.3 33.2 68.7 10.4 511 525 A G H > S+ 0 0 3 -6,-0.4 4,-1.9 -5,-0.3 5,-0.2 0.898 74.7 47.4 -56.0 -45.8 34.2 71.2 13.1 512 526 A A H > S+ 0 0 70 1,-0.2 4,-1.7 2,-0.2 5,-0.4 0.848 108.6 54.0 -68.1 -34.8 30.9 73.2 13.1 513 527 A E H 4 S+ 0 0 71 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.876 110.9 47.8 -67.5 -33.4 28.7 70.0 13.3 514 528 A F H < S+ 0 0 0 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.912 119.7 34.5 -74.2 -43.7 30.7 68.9 16.3 515 529 A T H >< S- 0 0 37 -4,-1.9 3,-2.0 -13,-0.1 -1,-0.2 0.654 88.9-146.5 -84.4 -21.4 30.6 72.1 18.4 516 530 A E T 3< - 0 0 77 -4,-1.7 -3,-0.1 1,-0.3 -4,-0.1 0.755 62.7 -71.5 61.6 22.4 27.1 73.2 17.2 517 531 A G T 3 S+ 0 0 74 -5,-0.4 -1,-0.3 1,-0.2 2,-0.2 0.504 107.8 115.9 74.0 4.7 28.4 76.8 17.4 518 532 A K < - 0 0 73 -3,-2.0 -1,-0.2 4,-0.0 2,-0.2 -0.669 51.6-149.2-104.4 160.0 28.4 76.8 21.2 519 533 A D > - 0 0 107 -2,-0.2 4,-2.5 -3,-0.1 5,-0.3 -0.501 47.0 -75.5-109.2-171.3 31.3 77.1 23.7 520 534 A E H > S+ 0 0 56 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.917 133.3 38.4 -52.7 -55.6 31.5 75.5 27.2 521 535 A M H > S+ 0 0 61 2,-0.2 4,-2.5 1,-0.2 -1,-0.3 0.823 111.8 59.7 -67.8 -34.4 29.1 77.9 28.9 522 536 A G H > S+ 0 0 28 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.928 109.7 42.9 -57.9 -47.3 26.8 77.9 25.9 523 537 A W H X S+ 0 0 16 -4,-2.5 4,-2.0 2,-0.2 5,-0.2 0.950 113.6 51.0 -63.6 -47.8 26.3 74.2 26.2 524 538 A I H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.3 -2,-0.2 0.939 109.9 49.3 -60.6 -44.4 25.9 74.2 30.0 525 539 A K H X S+ 0 0 95 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.892 107.3 56.4 -62.2 -38.0 23.2 76.9 29.9 526 540 A S H X S+ 0 0 34 -4,-1.6 4,-1.7 -5,-0.2 -1,-0.2 0.916 108.8 46.3 -62.3 -37.2 21.3 75.0 27.2 527 541 A F H X S+ 0 0 15 -4,-2.0 4,-1.6 2,-0.2 -156,-0.3 0.915 113.7 48.6 -69.4 -40.0 21.1 71.9 29.4 528 542 A Y H X S+ 0 0 1 -4,-2.1 4,-2.3 1,-0.2 5,-0.2 0.938 108.3 52.4 -69.0 -39.7 20.0 74.0 32.4 529 543 A D H X S+ 0 0 60 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.889 106.8 54.0 -64.7 -37.6 17.3 75.9 30.6 530 544 A D H X S+ 0 0 109 -4,-1.7 4,-1.9 -5,-0.2 -1,-0.2 0.913 111.4 45.5 -62.0 -39.5 15.8 72.6 29.3 531 545 A A H X S+ 0 0 2 -4,-1.6 4,-2.4 1,-0.2 -2,-0.2 0.860 111.8 50.9 -70.7 -36.5 15.6 71.4 33.0 532 546 A A H X S+ 0 0 22 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.849 109.7 51.3 -70.1 -30.9 14.1 74.7 34.3 533 547 A K H X S+ 0 0 148 -4,-2.1 4,-2.3 -5,-0.2 -2,-0.2 0.939 111.8 45.8 -68.0 -46.4 11.4 74.6 31.6 534 548 A Q H X S+ 0 0 98 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.951 110.3 54.8 -62.3 -44.7 10.4 71.1 32.4 535 549 A G H <>S+ 0 0 0 -4,-2.4 5,-4.1 1,-0.2 -1,-0.2 0.889 106.4 51.9 -55.1 -42.8 10.4 72.0 36.1 536 550 A K H ><5S+ 0 0 167 -4,-1.6 3,-2.2 3,-0.2 -1,-0.2 0.969 108.5 49.3 -61.4 -50.1 8.0 74.9 35.4 537 551 A A H 3<5S+ 0 0 94 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.971 113.8 48.4 -51.8 -51.9 5.6 72.5 33.6 538 552 A A T 3<5S- 0 0 68 -4,-2.8 -1,-0.3 -5,-0.1 -2,-0.2 0.274 120.4-109.9 -70.8 5.8 5.9 70.2 36.6 539 553 A G T < 5S+ 0 0 69 -3,-2.2 2,-0.6 1,-0.2 -3,-0.2 0.742 74.2 135.1 70.3 24.0 5.3 73.1 39.1 540 554 A V < - 0 0 13 -5,-4.1 2,-0.2 -6,-0.2 -1,-0.2 -0.909 51.3-132.8-110.9 118.3 8.9 73.1 40.5 541 555 A E + 0 0 177 -2,-0.6 -5,-0.0 -3,-0.1 -9,-0.0 -0.482 28.5 176.4 -71.1 133.9 10.3 76.6 40.8 542 556 A M - 0 0 36 -2,-0.2 6,-0.0 -10,-0.1 12,-0.0 -0.980 23.6-121.7-144.3 139.1 13.9 77.3 39.5 543 557 A P - 0 0 43 0, 0.0 2,-0.1 0, 0.0 -11,-0.0 0.037 40.1 -86.8 -66.6 173.1 16.2 80.3 39.2 544 558 A A > - 0 0 73 1,-0.1 4,-2.2 4,-0.0 3,-0.2 -0.460 45.9-103.5 -80.4 158.1 17.7 81.8 36.1 545 559 A F H > S+ 0 0 20 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.911 117.6 48.8 -54.0 -52.7 21.0 80.4 34.9 546 560 A D H > S+ 0 0 132 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.893 114.7 48.0 -58.4 -36.8 23.4 83.1 36.1 547 561 A A H > S+ 0 0 49 -3,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.843 112.0 48.6 -71.9 -32.5 21.7 83.1 39.5 548 562 A F H X S+ 0 0 0 -4,-2.2 4,-3.6 2,-0.2 5,-0.4 0.949 110.4 51.9 -69.5 -45.2 21.9 79.3 39.8 549 563 A W H < S+ 0 0 40 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.928 108.2 51.8 -56.6 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