==== 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 22-APR-97 1DMR . COMPND 2 MOLECULE: DMSO REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOBACTER CAPSULATUS; . AUTHOR A.S.MCALPINE,S.BAILEY . 779 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27248.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 497 63.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 58 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 64 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 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 . 6 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 . 50 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 95 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 176 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 3 2 5 4 3 1 0 2 1 1 2 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 4 2 3 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 . 6 2 2 2 2 1 1 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 . 3 1 1 1 0 1 0 1 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 L 0 0 171 0, 0.0 20,-0.3 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 138.9 20.6 57.0 4.0 2 4 A A - 0 0 64 18,-0.1 20,-2.6 19,-0.1 2,-0.4 -0.359 360.0-176.2 -72.3 143.2 16.8 56.8 3.5 3 5 A N + 0 0 108 17,-0.2 2,-0.3 18,-0.2 17,-0.2 -0.996 40.3 72.9-132.9 127.6 14.5 59.8 3.1 4 6 A G E S-A 19 0A 38 15,-2.1 15,-3.1 -2,-0.4 2,-0.3 -0.991 71.1 -71.7 161.6-165.4 10.7 59.3 2.8 5 7 A T E -A 18 0A 104 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.930 32.6-174.6-128.7 147.8 7.5 58.5 4.6 6 8 A V E -A 17 0A 32 11,-1.9 11,-3.7 -2,-0.3 2,-0.4 -0.989 17.1-137.7-142.2 137.0 6.2 55.2 6.0 7 9 A M E +A 16 0A 41 -2,-0.3 490,-1.1 9,-0.3 9,-0.2 -0.791 36.9 142.4 -97.2 138.2 2.9 54.3 7.6 8 10 A S E -A 15 0A 0 7,-2.4 7,-2.3 -2,-0.4 2,-0.3 -0.785 30.6-131.4-151.3-166.5 2.7 52.0 10.7 9 11 A G E +A 14 0A 0 5,-0.2 2,-0.3 -2,-0.2 5,-0.2 -0.909 15.7 177.8-150.7 176.9 0.7 51.7 14.0 10 12 A S E > -A 13 0A 0 3,-0.9 3,-1.3 -2,-0.3 106,-0.1 -0.933 56.9 -71.1-164.5-177.4 1.0 51.2 17.8 11 13 A H T 3 S+ 0 0 1 -2,-0.3 182,-2.1 1,-0.2 3,-0.1 0.662 130.6 53.6 -62.8 -17.5 -1.1 51.0 20.9 12 14 A W T 3 S- 0 0 7 1,-0.3 25,-0.5 180,-0.2 -1,-0.2 0.505 120.2 -85.0 -96.1 -8.5 -1.8 54.7 20.4 13 15 A G E < -A 10 0A 1 -3,-1.3 -3,-0.9 180,-0.1 -1,-0.3 -0.791 54.0 -47.6 135.2-179.2 -3.1 54.6 16.8 14 16 A V E +A 9 0A 1 183,-0.3 16,-1.9 -2,-0.2 2,-0.3 -0.690 59.1 164.7 -87.9 142.6 -2.1 54.6 13.2 15 17 A F E -AB 8 29A 0 -7,-2.3 -7,-2.4 -2,-0.3 2,-0.4 -0.966 36.0-121.7-152.8 169.0 0.5 57.2 12.0 16 18 A T E -AB 7 28A 46 12,-2.7 12,-3.0 -2,-0.3 2,-0.4 -0.969 27.1-147.7-116.3 128.3 2.9 58.2 9.2 17 19 A A E -AB 6 27A 0 -11,-3.7 -11,-1.9 -2,-0.4 2,-0.5 -0.797 4.0-143.5 -97.4 142.5 6.5 58.6 10.0 18 20 A T E -AB 5 26A 44 8,-2.3 7,-2.5 -2,-0.4 8,-0.9 -0.881 19.2-161.0 -96.4 132.0 8.8 61.1 8.3 19 21 A V E -AB 4 24A 7 -15,-3.1 -15,-2.1 -2,-0.5 2,-0.4 -0.982 10.2-177.2-120.0 128.3 12.3 59.7 7.8 20 22 A E E > S- B 0 23A 104 3,-2.7 3,-1.4 -2,-0.4 -17,-0.2 -0.981 73.2 -19.1-128.4 116.5 15.3 61.9 7.2 21 23 A N T 3 S- 0 0 104 -2,-0.4 -18,-0.2 -19,-0.3 -1,-0.1 0.898 128.9 -50.3 54.4 44.1 18.8 60.4 6.6 22 24 A G T 3 S+ 0 0 31 -20,-2.6 2,-0.4 1,-0.2 479,-0.3 0.549 117.6 107.6 76.4 7.2 17.7 57.1 8.2 23 25 A R E < S-B 20 0A 135 -3,-1.4 -3,-2.7 -21,-0.3 2,-0.4 -0.955 71.3-123.6-118.3 138.1 16.2 58.7 11.4 24 26 A A E +B 19 0A 4 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.665 33.4 172.8 -76.3 128.1 12.5 59.0 12.2 25 27 A T E + 0 0 56 -7,-2.5 2,-0.3 -2,-0.4 -1,-0.1 0.563 57.6 9.6-115.7 -11.7 11.9 62.8 12.8 26 28 A A E -B 18 0A 36 -8,-0.9 -8,-2.3 2,-0.0 2,-0.5 -0.957 51.6-148.5-164.6 147.3 8.1 63.0 13.2 27 29 A F E -B 17 0A 20 -2,-0.3 -10,-0.2 -10,-0.2 17,-0.1 -0.995 21.0-165.7-118.5 118.2 5.0 60.9 13.6 28 30 A T E -B 16 0A 75 -12,-3.0 -12,-2.7 -2,-0.5 3,-0.1 -0.926 25.7-109.0-108.8 132.6 1.9 62.4 12.1 29 31 A P E -B 15 0A 52 0, 0.0 -14,-0.3 0, 0.0 -16,-0.0 -0.168 40.5 -92.9 -58.6 148.2 -1.6 61.0 12.9 30 32 A W > - 0 0 34 -16,-1.9 3,-1.7 1,-0.1 -16,-0.1 -0.332 32.3-126.6 -56.4 136.2 -3.5 59.0 10.3 31 33 A E T 3 S+ 0 0 183 1,-0.3 -1,-0.1 -3,-0.1 -16,-0.0 0.779 108.5 52.7 -62.6 -25.0 -5.8 61.4 8.4 32 34 A K T 3 S+ 0 0 106 3,-0.0 -1,-0.3 2,-0.0 -2,-0.1 0.386 78.9 111.3 -91.1 3.0 -8.8 59.1 9.2 33 35 A D < - 0 0 16 -3,-1.7 166,-0.1 1,-0.2 165,-0.1 -0.692 57.1-155.2 -79.0 120.7 -8.3 59.0 13.0 34 36 A P S S+ 0 0 65 0, 0.0 -1,-0.2 0, 0.0 165,-0.1 0.685 83.5 13.1 -69.9 -19.6 -11.1 61.0 14.6 35 37 A H S S- 0 0 72 163,-0.1 167,-0.1 156,-0.0 -3,-0.0 -0.483 76.7-158.5-160.6 80.6 -9.1 61.8 17.7 36 38 A P - 0 0 48 0, 0.0 -23,-0.1 0, 0.0 155,-0.0 -0.167 25.2-111.6 -57.2 153.0 -5.4 61.3 17.8 37 39 A S > - 0 0 7 -25,-0.5 3,-1.8 154,-0.2 -25,-0.0 -0.767 9.4-139.1 -90.2 136.2 -3.5 60.9 21.1 38 40 A P T > S+ 0 0 86 0, 0.0 3,-0.8 0, 0.0 4,-0.3 0.700 97.3 76.3 -62.8 -15.8 -1.2 63.7 22.2 39 41 A M T >> + 0 0 3 1,-0.2 4,-1.3 2,-0.1 3,-1.3 0.645 65.4 92.8 -72.1 -12.7 1.2 60.9 23.4 40 42 A L H <> S+ 0 0 11 -3,-1.8 4,-1.6 1,-0.3 -1,-0.2 0.834 79.2 58.8 -50.0 -39.6 2.3 60.0 19.8 41 43 A A H <> S+ 0 0 58 -3,-0.8 4,-1.9 1,-0.2 -1,-0.3 0.851 104.1 51.7 -58.4 -37.0 5.3 62.4 20.1 42 44 A G H <> S+ 0 0 0 -3,-1.3 4,-2.2 -4,-0.3 -1,-0.2 0.812 101.5 60.6 -70.0 -31.2 6.6 60.4 23.0 43 45 A V H X S+ 0 0 1 -4,-1.3 4,-0.6 2,-0.2 -2,-0.2 0.956 107.6 45.2 -61.8 -46.5 6.3 57.1 21.1 44 46 A L H >X S+ 0 0 25 -4,-1.6 3,-1.5 1,-0.2 4,-0.6 0.949 112.0 52.1 -59.3 -48.4 8.8 58.5 18.5 45 47 A D H >X S+ 0 0 40 -4,-1.9 4,-1.5 1,-0.3 3,-1.1 0.851 97.0 67.6 -60.2 -32.4 11.0 59.8 21.3 46 48 A S H 3< S+ 0 0 8 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.734 91.3 63.2 -62.4 -20.9 11.1 56.3 23.0 47 49 A I H << S+ 0 0 0 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.881 121.4 18.3 -67.0 -36.6 13.1 54.9 20.1 48 50 A Y H << S+ 0 0 36 -3,-1.1 -2,-0.2 -4,-0.6 -1,-0.2 0.399 89.6 128.1-119.0 -1.1 16.0 57.3 20.9 49 51 A S S >< S- 0 0 5 -4,-1.5 3,-2.2 1,-0.1 604,-0.1 -0.032 74.0 -99.5 -62.9 167.8 15.7 58.5 24.4 50 52 A P T 3 S+ 0 0 87 0, 0.0 724,-0.6 0, 0.0 -1,-0.1 0.722 120.5 58.4 -60.4 -23.4 18.5 58.3 26.9 51 53 A T T 3 S+ 0 0 1 601,-0.4 409,-2.2 722,-0.2 2,-0.2 0.271 72.6 126.3 -93.4 13.6 17.0 55.2 28.5 52 54 A R B < -C 459 0B 4 -3,-2.2 2,-0.6 407,-0.2 407,-0.2 -0.508 67.4-120.0 -65.1 134.3 17.0 53.1 25.3 53 55 A I - 0 0 0 405,-1.7 452,-0.1 -2,-0.2 -1,-0.1 -0.710 32.8-178.3 -81.8 118.8 18.9 49.9 26.0 54 56 A K + 0 0 33 -2,-0.6 451,-2.3 724,-0.4 -1,-0.2 0.862 55.0 14.6 -83.5 -47.7 21.9 49.6 23.8 55 57 A Y S S- 0 0 40 723,-0.2 -1,-0.2 449,-0.1 2,-0.1 -0.938 80.8 -88.8-133.7 159.8 23.6 46.3 24.5 56 58 A P - 0 0 0 0, 0.0 26,-2.0 0, 0.0 2,-0.3 -0.429 50.6-171.8 -66.8 134.1 23.1 42.9 26.2 57 59 A M E -DE 81 470C 1 413,-2.5 413,-2.7 24,-0.2 2,-0.4 -0.977 18.6-157.2-133.7 151.1 24.2 43.1 29.9 58 60 A V E -DE 80 469C 2 22,-2.5 22,-2.8 -2,-0.3 411,-0.2 -0.994 33.3-108.4-127.3 135.7 24.8 40.7 32.8 59 61 A R E > -D 79 0C 2 409,-2.7 4,-2.6 -2,-0.4 3,-0.3 -0.404 28.9-130.4 -61.0 128.3 24.7 41.8 36.4 60 62 A R H > S+ 0 0 106 18,-2.5 4,-2.4 1,-0.2 5,-0.2 0.906 105.2 49.9 -51.0 -49.3 28.2 41.6 37.7 61 63 A E H > S+ 0 0 36 17,-0.4 4,-2.7 1,-0.2 5,-0.3 0.880 113.2 47.1 -57.3 -41.0 27.4 39.5 40.8 62 64 A F H > S+ 0 0 8 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.897 110.3 52.5 -68.4 -40.8 25.5 37.0 38.7 63 65 A L H < S+ 0 0 86 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.912 118.7 36.7 -58.6 -44.8 28.3 36.8 36.2 64 66 A E H < S+ 0 0 117 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.820 134.1 17.5 -80.0 -37.8 30.8 36.1 38.9 65 67 A K H >< S- 0 0 129 -4,-2.7 3,-2.1 -5,-0.2 -3,-0.2 0.489 75.6-167.2-119.6 -5.0 28.8 33.9 41.3 66 68 A G G >< S+ 0 0 24 -4,-2.1 3,-1.8 -5,-0.3 -1,-0.2 -0.277 80.0 2.5 56.9-126.3 25.7 32.5 39.5 67 69 A V G 3 S+ 0 0 54 1,-0.3 -1,-0.3 -5,-0.0 -5,-0.1 0.726 132.6 60.5 -67.2 -19.0 23.3 31.0 42.0 68 70 A N G < S+ 0 0 133 -3,-2.1 -1,-0.3 -6,-0.1 -2,-0.2 0.331 79.6 126.3 -88.8 5.2 25.5 32.0 44.9 69 71 A A S < S- 0 0 10 -3,-1.8 2,-0.7 382,-0.1 -7,-0.1 -0.232 74.6-104.3 -63.4 152.8 25.3 35.7 44.0 70 72 A D > - 0 0 90 1,-0.2 3,-0.6 2,-0.0 -1,-0.1 -0.738 36.7-167.9 -75.8 113.3 24.2 38.3 46.6 71 73 A R G > S+ 0 0 59 -2,-0.7 3,-1.3 1,-0.2 -1,-0.2 0.596 71.2 77.8 -88.0 -5.4 20.6 38.9 45.5 72 74 A S G 3 S+ 0 0 40 1,-0.3 -1,-0.2 376,-0.1 -2,-0.0 0.656 86.7 62.6 -75.0 -15.8 19.9 41.9 47.6 73 75 A T G X + 0 0 16 -3,-0.6 3,-2.0 650,-0.1 5,-0.3 0.399 68.4 127.9 -90.8 2.7 21.9 44.1 45.2 74 76 A R T < S+ 0 0 13 -3,-1.3 392,-0.2 1,-0.2 394,-0.1 -0.407 72.8 30.2 -56.5 135.2 19.7 43.6 42.2 75 77 A G T 3 S+ 0 0 17 390,-0.8 -1,-0.2 392,-0.3 391,-0.1 0.254 83.1 109.2 100.3 -9.7 18.7 47.0 40.8 76 78 A N S < S- 0 0 77 -3,-2.0 -2,-0.1 2,-0.1 3,-0.1 0.537 86.6-118.7 -77.2 -6.8 21.9 48.9 41.9 77 79 A G + 0 0 19 388,-0.5 2,-1.8 1,-0.2 700,-0.4 0.527 63.2 144.8 84.8 9.9 23.0 49.2 38.2 78 80 A D + 0 0 59 -5,-0.3 -18,-2.5 698,-0.1 -17,-0.4 -0.530 28.3 155.3 -85.5 81.2 26.3 47.2 38.5 79 81 A F E -D 59 0C 7 -2,-1.8 2,-0.4 -20,-0.3 -20,-0.2 -0.724 36.9-144.1-108.3 157.4 26.2 45.6 35.0 80 82 A V E -D 58 0C 30 -22,-2.8 -22,-2.5 -2,-0.3 2,-0.3 -0.970 21.4-126.8-118.8 132.2 28.8 44.2 32.7 81 83 A R E -D 57 0C 125 -2,-0.4 2,-0.3 -24,-0.2 -24,-0.2 -0.593 35.2-179.9 -77.2 134.5 28.4 44.5 28.9 82 84 A V - 0 0 14 -26,-2.0 2,-0.1 -2,-0.3 3,-0.0 -0.887 30.8 -96.7-128.7 168.2 28.7 41.1 27.1 83 85 A S > - 0 0 50 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.424 35.4-114.1 -79.6 159.8 28.6 39.9 23.5 84 86 A W H > S+ 0 0 15 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.914 117.0 54.0 -59.8 -41.9 25.3 38.6 22.1 85 87 A D H > S+ 0 0 102 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.920 109.8 47.5 -61.7 -39.1 26.8 35.1 21.8 86 88 A Q H > S+ 0 0 118 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.918 113.7 47.7 -63.7 -47.1 27.9 35.1 25.4 87 89 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.906 112.2 48.1 -62.9 -44.5 24.5 36.3 26.6 88 90 A L H X S+ 0 0 2 -4,-2.9 4,-2.6 2,-0.2 5,-0.2 0.886 110.2 51.7 -66.1 -39.3 22.5 33.7 24.5 89 91 A D H X S+ 0 0 88 -4,-2.1 4,-2.3 -5,-0.3 -1,-0.2 0.912 112.7 47.0 -60.7 -43.9 24.7 30.8 25.7 90 92 A L H X S+ 0 0 49 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.903 112.0 48.0 -65.5 -45.0 24.1 31.9 29.3 91 93 A V H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.962 113.9 47.7 -62.3 -47.0 20.3 32.3 28.9 92 94 A A H X S+ 0 0 6 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.923 112.0 49.7 -59.5 -43.6 20.0 28.9 27.2 93 95 A A H X S+ 0 0 57 -4,-2.3 4,-2.6 -5,-0.2 -1,-0.2 0.885 112.5 47.6 -62.1 -40.4 22.2 27.2 29.8 94 96 A E H X S+ 0 0 23 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.895 110.3 50.5 -69.4 -41.5 20.1 28.7 32.6 95 97 A V H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.968 115.3 44.4 -60.2 -47.1 16.8 27.8 31.1 96 98 A K H X S+ 0 0 87 -4,-2.5 4,-2.6 -5,-0.2 5,-0.2 0.908 111.6 52.4 -64.9 -42.4 18.0 24.2 30.6 97 99 A R H X S+ 0 0 66 -4,-2.6 4,-2.9 2,-0.2 5,-0.3 0.932 112.4 45.0 -57.9 -48.5 19.6 24.0 34.1 98 100 A V H X>S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 5,-0.7 0.934 113.3 49.9 -65.0 -42.8 16.3 25.1 35.8 99 101 A E H X5S+ 0 0 16 -4,-2.5 4,-1.2 -5,-0.2 -2,-0.2 0.886 116.6 41.5 -63.1 -40.4 14.2 22.8 33.7 100 102 A E H <5S+ 0 0 133 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.875 121.6 40.1 -74.2 -40.2 16.4 19.8 34.4 101 103 A T H <5S+ 0 0 86 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.907 134.9 14.2 -74.9 -45.4 16.9 20.5 38.1 102 104 A Y H <5S- 0 0 80 -4,-2.8 3,-0.3 -5,-0.3 -3,-0.2 0.518 97.0-128.7-112.0 -9.0 13.5 21.7 39.1 103 105 A G ><< - 0 0 16 -4,-1.2 3,-2.0 -5,-0.7 4,-0.2 -0.142 52.7 -51.3 85.6 178.7 11.1 20.7 36.3 104 106 A P G > S+ 0 0 21 0, 0.0 3,-1.6 0, 0.0 34,-0.3 0.810 131.6 70.4 -64.2 -24.9 8.6 23.0 34.5 105 107 A E G 3 S+ 0 0 25 -3,-0.3 -2,-0.2 1,-0.3 -6,-0.1 0.687 89.7 64.5 -66.6 -14.3 7.3 24.1 37.9 106 108 A G G < S+ 0 0 0 -3,-2.0 318,-2.5 317,-0.2 319,-2.0 0.549 91.2 72.0 -84.3 -11.8 10.6 25.9 38.4 107 109 A V E < -f 425 0C 0 -3,-1.6 31,-3.1 -4,-0.2 2,-0.7 -0.938 65.1-155.7-112.2 120.4 10.1 28.4 35.6 108 110 A F E +fg 426 138C 8 317,-2.8 319,-1.7 -2,-0.5 31,-0.2 -0.828 22.9 163.1 -92.2 116.5 7.6 31.3 35.8 109 111 A G + 0 0 0 29,-2.9 30,-0.2 -2,-0.7 31,-0.1 0.108 39.1 110.2-120.1 22.7 6.6 32.3 32.2 110 112 A G + 0 0 10 28,-0.4 30,-0.1 29,-0.2 -1,-0.1 0.882 45.8 176.7 -62.1 -43.3 3.4 34.3 32.9 111 113 A S - 0 0 1 316,-0.2 318,-0.1 1,-0.1 -1,-0.1 0.812 18.1-155.2 40.2 54.0 5.3 37.5 31.9 112 114 A Y + 0 0 46 285,-0.1 2,-0.2 319,-0.1 -1,-0.1 -0.231 33.3 123.9 -57.0 138.1 2.3 39.7 32.3 113 115 A G - 0 0 12 318,-0.2 318,-0.2 1,-0.1 11,-0.1 -0.832 65.4-117.5 170.5 156.8 2.5 42.9 30.2 114 116 A W + 0 0 20 -2,-0.2 317,-0.2 1,-0.2 -1,-0.1 0.650 49.2 165.5 -80.9 -17.2 1.1 45.3 27.6 115 117 A K - 0 0 21 315,-2.2 -1,-0.2 -3,-0.1 7,-0.1 -0.014 49.2 -62.3 40.6-138.3 4.1 44.9 25.1 116 118 A S - 0 0 15 5,-0.2 7,-0.2 2,-0.1 -106,-0.1 -0.961 53.6 -98.2-136.9 156.2 3.3 46.2 21.6 117 119 A P + 0 0 1 0, 0.0 2,-0.1 0, 0.0 78,-0.1 -0.202 63.7 112.7 -69.7 167.7 0.6 45.2 19.1 118 120 A G - 0 0 1 366,-0.1 365,-0.2 2,-0.1 -2,-0.1 -0.132 57.7-130.5 133.3 132.7 1.5 42.8 16.2 119 121 A R S S+ 0 0 66 363,-2.4 255,-2.1 -2,-0.1 3,-0.2 0.758 106.6 32.2 -80.9 -28.5 0.6 39.3 15.2 120 122 A L S S+ 0 0 0 362,-0.3 2,-2.0 253,-0.2 361,-0.1 0.886 115.5 52.7 -92.5 -51.6 4.2 38.1 14.6 121 123 A H + 0 0 6 359,-0.1 2,-1.0 361,-0.1 -5,-0.2 -0.349 68.1 143.5 -86.6 59.4 6.3 40.1 17.1 122 124 A N > - 0 0 28 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34.6 320 322 A W S >> S+ 0 0 13 -137,-0.1 3,-1.3 1,-0.1 4,-0.7 0.450 88.3 90.1-110.9 -1.7 -13.0 49.1 36.3 321 323 A S G >4 S+ 0 0 29 -138,-0.7 3,-1.2 1,-0.3 432,-0.2 0.919 85.2 59.5 -62.1 -39.5 -11.2 51.0 39.1 322 324 A M G 34 S+ 0 0 10 1,-0.3 -1,-0.3 -139,-0.3 9,-0.2 0.586 106.6 45.8 -68.9 -11.0 -13.9 50.2 41.6 323 325 A Q G <4 S+ 0 0 3 -3,-1.3 2,-1.0 -178,-0.2 -1,-0.3 0.440 92.5 81.5-104.5 -0.7 -13.3 46.4 41.2 324 326 A R S << S+ 0 0 21 -3,-1.2 429,-2.5 -4,-0.7 2,-0.3 -0.280 89.2 74.1 -93.8 49.5 -9.5 46.9 41.4 325 327 A M S > S- 0 0 13 -2,-1.0 3,-1.6 427,-0.2 4,-0.1 -0.959 100.1 -56.6-156.3 165.1 -10.0 47.0 45.2 326 328 A H T 3 S+ 0 0 40 1,-0.3 417,-0.2 -2,-0.3 418,-0.1 -0.207 126.2 8.6 -58.6 134.9 -10.7 44.8 48.2 327 329 A H T > S+ 0 0 22 416,-2.0 3,-1.7 415,-0.2 4,-0.4 0.817 83.3 159.3 61.4 33.7 -14.0 42.8 47.7 328 330 A G T X> + 0 0 3 -3,-1.6 3,-0.8 1,-0.3 4,-0.7 0.727 57.6 74.3 -61.0 -21.9 -14.0 44.1 44.1 329 331 A E H 3> S+ 0 0 1 1,-0.2 4,-1.1 2,-0.2 -1,-0.3 0.825 89.3 60.5 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0.044 112.7 34.2-109.9 22.3 12.5 48.6 13.6 479 481 A R S < S- 0 0 14 -3,-1.0 2,-0.3 18,-0.2 20,-0.2 -0.913 82.0 -99.7-160.3 176.9 10.7 45.6 12.1 480 482 A N + 0 0 27 -2,-0.3 2,-0.3 17,-0.1 17,-0.2 -0.870 44.2 145.2-111.1 152.2 7.7 44.5 10.1 481 483 A D E - P 0 496F 3 15,-1.5 15,-2.6 -2,-0.3 2,-0.3 -0.911 34.2-126.1-164.9-176.6 4.3 43.1 11.3 482 484 A I E + P 0 495F 0 -2,-0.3 -363,-2.4 13,-0.2 2,-0.3 -0.990 28.0 167.3-144.4 144.1 0.6 43.0 10.8 483 485 A E E - P 0 494F 8 11,-1.9 11,-3.1 -2,-0.3 2,-0.2 -0.997 34.2-101.2-158.4 157.9 -2.3 43.8 13.1 484 486 A T E - P 0 493F 9 -2,-0.3 -288,-1.4 9,-0.2 2,-0.6 -0.520 26.8-136.4 -75.5 146.5 -6.0 44.4 13.4 485 487 A I E S+oP 196 492F 0 7,-2.9 6,-1.4 -2,-0.2 7,-1.2 -0.941 79.2 25.1-102.3 112.5 -7.4 47.9 13.8 486 488 A G > - 0 0 1 -290,-2.9 4,-1.7 -2,-0.6 -1,-0.2 0.780 61.9-142.0 102.1 99.2 -10.1 47.9 16.4 487 489 A D T 4 S+ 0 0 57 -128,-0.3 -127,-0.1 -292,-0.2 -128,-0.1 0.839 106.4 11.7 -54.4 -39.2 -10.4 45.3 19.3 488 490 A Y T 4 S+ 0 0 28 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-96.1-136.4 154.4 17.3 42.5 18.3 508 510 A S > - 0 0 9 -2,-0.3 4,-2.0 -35,-0.2 3,-0.2 -0.346 32.0-120.3 -64.7 153.5 13.7 41.5 17.9 509 511 A D H > S+ 0 0 10 1,-0.2 4,-3.0 -35,-0.2 5,-0.3 0.889 115.6 59.5 -60.2 -34.6 12.3 39.2 20.6 510 512 A Y H > S+ 0 0 15 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.936 106.3 45.0 -57.5 -49.0 11.7 36.7 17.8 511 513 A D H > S+ 0 0 88 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.844 113.1 51.4 -63.9 -38.1 15.3 36.6 16.8 512 514 A I H X S+ 0 0 0 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.961 113.3 42.9 -64.7 -51.6 16.4 36.3 20.5 513 515 A F H X S+ 0 0 0 -4,-3.0 4,-3.0 1,-0.2 -2,-0.2 0.826 110.0 57.2 -68.4 -30.4 14.1 33.4 21.2 514 516 A A H X S+ 0 0 16 -4,-2.3 4,-1.9 -5,-0.3 -1,-0.2 0.912 108.5 47.8 -63.7 -38.6 15.0 31.6 18.0 515 517 A A H X S+ 0 0 21 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.848 112.2 48.3 -71.1 -34.9 18.6 31.7 19.0 516 518 A V H X S+ 0 0 0 -4,-1.7 4,-1.1 2,-0.2 3,-0.3 0.956 111.0 50.6 -70.6 -43.4 17.8 30.4 22.5 517 519 A A H ><>S+ 0 0 0 -4,-3.0 5,-2.7 1,-0.2 3,-0.6 0.881 105.9 57.2 -59.9 -36.1 15.7 27.6 20.9 518 520 A E H ><5S+ 0 0 126 -4,-1.9 3,-1.6 4,-0.3 5,-0.3 0.922 104.1 51.7 -61.8 -40.7 18.6 26.7 18.6 519 521 A R H 3<5S+ 0 0 88 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.708 105.6 55.6 -69.6 -18.3 20.9 26.2 21.6 520 522 A L T <<5S- 0 0 26 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.378 122.1-107.9 -89.7 1.2 18.2 23.8 23.1 521 523 A G T < 5S+ 0 0 62 -3,-1.6 -3,-0.2 -4,-0.2 -2,-0.1 0.677 97.1 101.0 81.3 18.6 18.4 21.7 19.9 522 524 A K >< + 0 0 77 -5,-2.7 4,-1.5 -6,-0.2 -4,-0.3 -0.081 31.9 127.8-128.0 36.2 14.9 23.0 18.8 523 525 A G H > S+ 0 0 6 -5,-0.3 4,-2.2 -6,-0.3 3,-0.3 0.933 76.0 44.5 -61.4 -53.0 15.5 25.7 16.2 524 526 A A H > S+ 0 0 68 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.847 109.8 57.9 -63.6 -33.4 13.3 24.4 13.3 525 527 A E H 4 S+ 0 0 99 2,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.889 109.9 44.9 -63.6 -38.8 10.5 23.7 15.8 526 528 A F H < S+ 0 0 0 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.951 123.0 32.0 -70.7 -50.2 10.6 27.4 16.9 527 529 A T H >< S- 0 0 33 -4,-2.2 3,-2.0 -13,-0.1 -2,-0.2 0.648 86.1-143.8 -82.1 -24.3 10.8 29.0 13.5 528 530 A E T 3< - 0 0 115 -4,-2.2 -3,-0.1 1,-0.3 -4,-0.1 0.742 65.1 -72.9 64.2 20.4 8.8 26.5 11.4 529 531 A G T 3 S+ 0 0 74 -5,-0.3 2,-0.3 1,-0.2 -1,-0.3 0.598 106.2 123.2 69.5 12.8 11.3 27.3 8.6 530 532 A K < - 0 0 77 -3,-2.0 -1,-0.2 -6,-0.1 2,-0.2 -0.769 48.4-150.9-106.0 151.9 9.7 30.7 8.0 531 533 A D > - 0 0 109 -2,-0.3 4,-2.4 -3,-0.1 3,-0.3 -0.488 44.5 -78.0-108.3-178.5 11.2 34.2 8.1 532 534 A E H > S+ 0 0 56 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.910 130.2 39.4 -46.9 -57.8 9.6 37.5 9.1 533 535 A M H > S+ 0 0 62 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.818 112.5 57.6 -68.6 -28.0 7.7 38.1 5.8 534 536 A G H > S+ 0 0 27 -3,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.897 109.3 45.0 -65.7 -43.8 6.8 34.4 5.4 535 537 A W H X S+ 0 0 19 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.964 114.5 48.8 -62.2 -51.5 5.0 34.4 8.8 536 538 A I H X S+ 0 0 0 -4,-2.3 4,-2.0 -5,-0.2 -2,-0.2 0.901 111.0 49.5 -57.4 -44.7 3.3 37.7 8.0 537 539 A K H X S+ 0 0 90 -4,-2.7 4,-3.1 1,-0.2 -1,-0.2 0.910 107.1 55.6 -63.6 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