==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 05-APR-11 3RF7 . COMPND 2 MOLECULE: IRON-CONTAINING ALCOHOL DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA DENITRIFICANS; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 362 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15571.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 256 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.1 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 . 1 0.3 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 . 23 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 141 39.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 2 1 0 1 1 1 0 1 3 1 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 1 0 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 . 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 0 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 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 -5 A N > 0 0 122 0, 0.0 4,-1.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -76.7 83.5 -19.3 43.4 2 -4 A L H > + 0 0 115 2,-0.2 4,-1.7 3,-0.1 5,-0.1 0.875 360.0 44.2 -75.1 -41.8 79.7 -20.1 43.1 3 -3 A Y H > S+ 0 0 180 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.910 112.1 52.1 -65.5 -47.2 79.0 -19.3 46.8 4 -2 A F H 4 S+ 0 0 60 1,-0.2 4,-0.5 2,-0.2 -2,-0.2 0.820 109.8 49.9 -62.3 -33.7 81.1 -16.1 46.7 5 -1 A Q H >< S+ 0 0 69 -4,-1.1 3,-0.8 2,-0.2 4,-0.4 0.917 109.8 50.5 -70.4 -44.6 79.2 -14.8 43.6 6 0 A G H >< S+ 0 0 49 -4,-1.7 3,-0.7 1,-0.2 -2,-0.2 0.842 111.4 48.5 -59.0 -39.1 75.8 -15.5 45.3 7 1 A X T 3< S+ 0 0 130 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.596 97.6 73.8 -72.7 -16.2 76.9 -13.6 48.4 8 2 A S T < + 0 0 79 -3,-0.8 -1,-0.2 -4,-0.5 -2,-0.2 0.667 69.5 108.1 -76.9 -17.8 78.1 -10.7 46.3 9 3 A F S < S- 0 0 133 -3,-0.7 2,-0.2 -4,-0.4 -3,-0.0 -0.383 74.2-115.2 -74.5 138.4 74.6 -9.4 45.4 10 4 A K - 0 0 85 -2,-0.1 2,-1.1 1,-0.1 -1,-0.1 -0.461 10.6-136.2 -70.4 135.3 73.6 -6.2 47.0 11 5 A N - 0 0 147 -2,-0.2 2,-0.5 2,-0.0 -1,-0.1 -0.830 33.6-149.6 -86.8 94.9 70.7 -6.2 49.4 12 6 A F - 0 0 30 -2,-1.1 2,-0.6 245,-0.0 245,-0.1 -0.580 12.2-158.9 -78.9 118.6 69.1 -3.0 48.0 13 7 A K - 0 0 83 -2,-0.5 2,-0.2 143,-0.0 162,-0.0 -0.882 20.9-179.1 -91.0 119.0 67.1 -0.8 50.4 14 8 A C - 0 0 49 -2,-0.6 141,-0.1 161,-0.1 140,-0.1 -0.667 41.7 -71.7-111.2 175.7 64.7 1.3 48.4 15 9 A V - 0 0 8 139,-0.2 162,-0.2 -2,-0.2 163,-0.1 -0.509 43.0-157.6 -66.8 123.0 62.2 4.0 49.4 16 10 A P S S+ 0 0 78 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.721 70.6 43.5 -82.1 -19.9 59.3 2.1 51.1 17 11 A K + 0 0 132 160,-0.5 162,-2.1 159,-0.2 2,-0.4 -0.995 63.2 171.9-134.0 132.7 56.5 4.6 50.6 18 12 A X E -a 179 0A 90 -2,-0.4 2,-0.4 160,-0.2 162,-0.2 -1.000 17.9-163.7-141.4 132.5 55.7 6.7 47.5 19 13 A I E -a 180 0A 27 160,-2.0 162,-3.3 -2,-0.4 2,-0.4 -0.975 15.4-173.0-112.0 129.6 52.9 9.0 46.4 20 14 A F E +a 181 0A 86 -2,-0.4 162,-0.2 160,-0.2 2,-0.2 -0.991 32.5 86.4-124.8 121.1 52.7 9.7 42.7 21 15 A G S > S- 0 0 20 160,-2.6 3,-2.1 -2,-0.4 4,-0.2 -0.547 73.1 -83.7 158.6 146.6 50.3 12.3 41.2 22 16 A R T 3 S+ 0 0 129 1,-0.3 160,-0.1 160,-0.2 -2,-0.1 -0.397 116.0 17.9 -65.2 127.0 49.7 15.9 40.2 23 17 A G T > S+ 0 0 21 -2,-0.2 3,-1.7 3,-0.0 -1,-0.3 0.315 86.5 123.9 93.6 -4.9 48.4 17.8 43.2 24 18 A S G X + 0 0 8 -3,-2.1 3,-2.3 1,-0.3 4,-0.2 0.652 48.5 85.1 -72.2 -12.7 49.6 15.2 45.7 25 19 A F G > S+ 0 0 5 1,-0.3 3,-2.3 -4,-0.2 4,-0.3 0.825 76.2 74.7 -49.6 -31.1 51.7 17.7 47.7 26 20 A V G < S+ 0 0 110 -3,-1.7 3,-0.5 1,-0.3 4,-0.3 0.741 85.4 63.3 -58.1 -22.5 48.4 18.4 49.5 27 21 A Q G <> S+ 0 0 90 -3,-2.3 4,-2.2 1,-0.2 -1,-0.3 0.528 74.7 93.5 -77.7 -5.6 48.9 15.0 51.3 28 22 A L H <> S+ 0 0 2 -3,-2.3 4,-2.9 1,-0.2 5,-0.2 0.903 81.9 53.4 -61.3 -40.1 52.1 16.1 53.1 29 23 A D H > S+ 0 0 54 -3,-0.5 4,-1.9 -4,-0.3 -1,-0.2 0.936 110.6 46.2 -59.2 -47.8 50.3 17.3 56.3 30 24 A T H > S+ 0 0 88 -4,-0.3 4,-1.1 2,-0.2 -1,-0.2 0.885 112.8 51.3 -60.5 -41.2 48.5 13.9 56.7 31 25 A V H >< S+ 0 0 21 -4,-2.2 3,-0.7 1,-0.2 4,-0.3 0.945 112.0 45.5 -61.4 -47.6 51.7 12.1 56.1 32 26 A L H >X S+ 0 0 0 -4,-2.9 3,-1.5 1,-0.2 4,-1.2 0.813 102.3 66.4 -67.3 -27.8 53.5 14.1 58.7 33 27 A E H 3< S+ 0 0 94 -4,-1.9 -1,-0.2 1,-0.3 3,-0.2 0.840 92.7 60.7 -66.5 -31.8 50.7 13.7 61.2 34 28 A Q T << S+ 0 0 135 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.677 107.7 46.0 -65.1 -19.6 51.4 10.0 61.4 35 29 A E T <4 S+ 0 0 61 -3,-1.5 2,-1.1 -4,-0.3 -1,-0.2 0.668 89.9 88.8 -95.2 -22.2 54.9 10.9 62.7 36 30 A R < + 0 0 23 -4,-1.2 -1,-0.1 -3,-0.2 7,-0.0 -0.670 44.6 160.7 -77.7 100.9 53.8 13.5 65.2 37 31 A T + 0 0 115 -2,-1.1 2,-0.3 3,-0.0 -1,-0.2 0.662 59.5 44.0 -97.6 -18.3 53.1 11.4 68.4 38 32 A D S > S- 0 0 88 1,-0.1 3,-1.1 4,-0.0 0, 0.0 -0.816 82.8-116.4-116.5 165.5 53.3 14.2 71.0 39 33 A A T 3 S+ 0 0 102 -2,-0.3 -1,-0.1 1,-0.2 -3,-0.0 0.880 117.4 49.0 -61.5 -39.1 51.9 17.7 71.2 40 34 A N T 3 S+ 0 0 95 2,-0.0 2,-0.4 -3,-0.0 -1,-0.2 0.017 81.2 121.6 -96.6 24.6 55.5 19.0 71.2 41 35 A D < - 0 0 5 -3,-1.1 2,-0.3 56,-0.1 24,-0.1 -0.728 43.1-166.0 -81.5 139.8 56.8 17.1 68.2 42 36 A F - 0 0 1 -2,-0.4 56,-2.5 54,-0.3 57,-0.6 -0.838 13.4-143.7-127.0 164.0 58.2 19.2 65.4 43 37 A V E -b 99 0A 0 -2,-0.3 24,-2.5 54,-0.2 2,-0.5 -0.931 12.0-138.2-122.4 144.1 59.3 18.8 61.8 44 38 A V E -bc 100 67A 0 55,-2.4 57,-2.9 -2,-0.3 2,-0.6 -0.926 16.0-164.0-100.5 125.5 62.1 20.4 59.9 45 39 A F E -bc 101 68A 3 22,-2.9 24,-2.7 -2,-0.5 2,-0.7 -0.974 2.5-165.0-109.1 117.2 61.3 21.6 56.4 46 40 A L E -bc 102 69A 1 55,-3.6 57,-3.0 -2,-0.6 2,-0.5 -0.939 16.4-175.3-101.4 114.3 64.3 22.3 54.2 47 41 A V E -bc 103 70A 0 22,-2.6 24,-1.7 -2,-0.7 57,-0.2 -0.968 32.3-115.0-120.8 120.4 62.9 24.3 51.3 48 42 A D E > - c 0 71A 19 55,-2.5 3,-2.1 -2,-0.5 4,-0.2 -0.280 30.7-130.0 -48.4 125.7 64.9 25.4 48.2 49 43 A D G > S+ 0 0 49 22,-2.6 3,-1.2 1,-0.3 4,-0.4 0.607 99.4 83.0 -72.7 -5.0 64.8 29.2 48.6 50 44 A V G 3 S+ 0 0 65 1,-0.2 -1,-0.3 21,-0.2 3,-0.2 0.801 96.2 48.7 -55.0 -27.1 63.7 29.6 44.9 51 45 A H G X S+ 0 0 19 -3,-2.1 3,-2.0 1,-0.2 6,-0.9 0.569 82.4 98.3 -88.8 -10.5 60.3 28.9 46.5 52 46 A Q T < S+ 0 0 74 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.868 96.7 25.9 -54.0 -43.4 60.6 31.4 49.4 53 47 A H T 3 S+ 0 0 171 -4,-0.4 -1,-0.3 -3,-0.2 -2,-0.1 0.223 107.9 94.7-106.1 20.4 58.6 34.1 47.7 54 48 A K S X> S- 0 0 115 -3,-2.0 3,-1.1 1,-0.1 4,-0.7 -0.596 90.8-101.5-108.0 164.0 56.5 31.8 45.5 55 49 A P H 3> S+ 0 0 113 0, 0.0 4,-0.7 0, 0.0 3,-0.4 0.784 114.9 69.5 -56.9 -24.9 53.1 30.4 46.1 56 50 A L H >> S+ 0 0 17 1,-0.2 3,-1.0 2,-0.2 4,-0.8 0.867 90.8 61.4 -65.0 -34.5 54.6 26.9 47.1 57 51 A A H X4 S+ 0 0 13 -3,-1.1 3,-1.0 -6,-0.9 -1,-0.2 0.907 100.9 52.9 -53.3 -43.0 56.0 28.5 50.3 58 52 A A H 3< S+ 0 0 95 -4,-0.7 -1,-0.2 -3,-0.4 -2,-0.2 0.717 105.0 56.2 -71.8 -17.6 52.5 29.3 51.5 59 53 A R H << S+ 0 0 105 -3,-1.0 -1,-0.2 -4,-0.7 -2,-0.2 0.621 75.9 111.8 -87.4 -16.7 51.4 25.7 50.9 60 54 A V S << S- 0 0 6 -3,-1.0 2,-1.2 -4,-0.8 -34,-0.0 -0.455 70.3-136.5 -58.4 123.4 54.1 24.2 53.2 61 55 A P + 0 0 25 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.228 41.4 160.8 -86.7 49.5 52.1 22.8 56.2 62 56 A N - 0 0 81 -2,-1.2 2,-0.1 2,-0.1 6,-0.0 -0.469 30.1-142.9 -69.4 131.2 54.3 24.0 58.9 63 57 A K > - 0 0 65 -2,-0.2 3,-1.3 -20,-0.1 -20,-0.1 -0.418 34.8 -95.9 -80.4 170.6 52.9 24.2 62.4 64 58 A A T 3 S+ 0 0 113 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.1 0.846 125.8 44.6 -58.8 -35.1 53.8 27.1 64.8 65 59 A H T 3 S+ 0 0 81 -24,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.419 93.6 102.0 -90.6 -1.8 56.5 25.0 66.5 66 60 A D S < S- 0 0 11 -3,-1.3 2,-0.5 -24,-0.1 -22,-0.2 -0.330 70.6-124.3 -77.6 164.2 58.0 23.5 63.3 67 61 A L E -c 44 0A 27 -24,-2.5 -22,-2.9 -2,-0.1 2,-0.5 -0.964 21.8-171.1-115.6 120.4 61.3 24.8 61.7 68 62 A V E -c 45 0A 36 -2,-0.5 2,-0.5 -24,-0.2 -22,-0.2 -0.955 4.2-174.6-108.0 123.6 61.3 26.0 58.1 69 63 A I E -c 46 0A 16 -24,-2.7 -22,-2.6 -2,-0.5 2,-0.9 -0.983 17.8-148.5-119.4 119.8 64.7 26.7 56.6 70 64 A Y E -c 47 0A 78 -2,-0.5 2,-0.2 -24,-0.2 -22,-0.2 -0.800 28.8-151.2 -85.3 107.1 64.9 28.3 53.1 71 65 A V E -c 48 0A 4 -24,-1.7 -22,-2.6 -2,-0.9 2,-0.8 -0.563 8.2-132.5 -92.0 148.2 68.2 26.7 51.9 72 66 A N + 0 0 75 -2,-0.2 3,-0.4 -24,-0.2 -24,-0.1 -0.854 27.3 168.9-103.5 107.9 70.6 28.2 49.5 73 67 A V + 0 0 18 -2,-0.8 -1,-0.1 1,-0.2 34,-0.1 0.066 41.0 118.7-105.5 24.1 71.7 25.9 46.8 74 68 A D S S+ 0 0 110 2,-0.1 2,-0.3 1,-0.0 -1,-0.2 0.862 89.8 35.0 -57.6 -34.2 73.4 28.6 44.6 75 69 A D S S- 0 0 115 -3,-0.4 3,-0.1 1,-0.0 201,-0.1 -0.922 109.2-103.5-110.2 151.5 76.4 26.4 45.3 76 70 A E - 0 0 29 -2,-0.3 85,-0.1 1,-0.2 -2,-0.1 -0.219 57.2 -64.4 -74.3 163.3 75.9 22.6 45.6 77 71 A P - 0 0 4 0, 0.0 84,-2.6 0, 0.0 2,-0.3 -0.124 54.5-172.6 -57.6 136.6 75.9 21.0 49.0 78 72 A T B > -f 161 0B 45 82,-0.3 4,-2.2 -3,-0.1 84,-0.2 -0.821 36.9-117.0-118.2 164.7 79.0 21.1 51.2 79 73 A T H > S+ 0 0 7 82,-2.1 4,-2.5 -2,-0.3 46,-0.4 0.858 117.4 57.1 -68.1 -34.9 79.9 19.4 54.4 80 74 A V H > S+ 0 0 87 81,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.940 108.4 46.3 -57.7 -48.2 80.2 22.9 56.0 81 75 A Q H > S+ 0 0 35 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.906 111.8 50.3 -63.7 -43.3 76.6 23.7 54.9 82 76 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.948 112.3 47.9 -60.4 -44.3 75.3 20.3 56.2 83 77 A D H X S+ 0 0 49 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.860 111.5 50.5 -63.6 -36.0 77.0 20.9 59.5 84 78 A E H X S+ 0 0 122 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.897 112.4 45.6 -71.8 -39.2 75.7 24.4 59.8 85 79 A L H X S+ 0 0 8 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.916 111.7 52.2 -69.4 -41.0 72.0 23.3 59.1 86 80 A T H X S+ 0 0 7 -4,-2.6 4,-2.1 -5,-0.2 -2,-0.2 0.914 109.8 49.4 -59.9 -43.2 72.4 20.4 61.5 87 81 A A H X S+ 0 0 56 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.884 108.0 55.3 -62.5 -38.5 73.6 22.9 64.2 88 82 A Q H X S+ 0 0 95 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.918 107.4 48.3 -59.1 -45.0 70.6 25.2 63.4 89 83 A V H X S+ 0 0 0 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.937 113.0 47.9 -62.8 -44.5 68.2 22.3 64.1 90 84 A K H < S+ 0 0 100 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.847 111.9 48.7 -66.8 -36.4 69.9 21.5 67.4 91 85 A A H < S+ 0 0 91 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.831 109.8 53.9 -71.8 -32.7 70.0 25.1 68.6 92 86 A F H < S- 0 0 93 -4,-2.0 2,-0.3 1,-0.3 -2,-0.2 0.897 133.4 -10.6 -67.4 -40.8 66.2 25.5 67.6 93 87 A N < - 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0 0 38 -2,-0.1 -48,-0.2 -55,-0.1 -46,-0.1 -0.978 16.6-115.6-161.7 156.8 76.9 2.4 38.8 260 254 A V - 0 0 11 -2,-0.3 80,-0.2 1,-0.1 2,-0.1 -0.080 40.5-165.0 -76.4-168.2 77.5 5.7 36.9 261 255 A G > - 0 0 0 79,-0.1 4,-2.2 78,-0.1 77,-0.1 -0.360 39.6 -19.7-150.6-141.5 80.7 6.1 34.8 262 256 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.842 124.2 52.5 -60.4 -39.3 83.2 8.2 32.8 263 257 A C H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.917 112.2 44.1 -69.5 -41.9 80.8 11.2 32.4 264 258 A H H > S+ 0 0 4 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.895 111.5 56.0 -67.5 -37.6 80.0 11.4 36.2 265 259 A A H X S+ 0 0 0 -4,-2.2 4,-1.0 2,-0.2 3,-0.4 0.967 113.4 39.0 -54.6 -58.7 83.7 10.9 37.0 266 260 A V H >X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 3,-0.8 0.919 112.1 57.4 -60.4 -46.7 84.7 13.9 34.8 267 261 A S H 3X S+ 0 0 3 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.836 100.8 57.7 -53.5 -36.9 81.7 16.0 35.9 268 262 A Y H 3X S+ 0 0 30 -4,-2.0 4,-2.4 -3,-0.4 -1,-0.2 0.821 105.3 51.4 -68.3 -30.3 82.8 15.7 39.6 269 263 A G H S+ 0 0 0 -4,-1.0 4,-2.5 -3,-0.8 5,-0.6 0.970 111.3 45.2 -64.3 -57.6 86.1 17.2 38.8 270 264 A L H X>S+ 0 0 0 -4,-1.9 6,-1.4 1,-0.2 4,-1.2 0.859 116.8 49.1 -51.5 -40.0 84.6 20.2 37.0 271 265 A G H X5S+ 0 0 9 -4,-2.2 4,-0.9 -5,-0.2 -1,-0.2 0.942 114.2 40.8 -69.6 -48.7 82.2 20.5 39.9 272 266 A Y H <5S+ 0 0 69 -4,-2.4 -2,-0.2 2,-0.1 -3,-0.2 0.935 126.8 30.5 -67.6 -47.9 84.6 20.3 42.8 273 267 A V H <5S+ 0 0 44 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.940 133.7 24.9 -80.2 -49.7 87.4 22.5 41.4 274 268 A L H < - 0 0 60 -2,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.236 25.4-107.3 -70.2 165.5 76.8 22.5 38.8 278 272 A H H > S+ 0 0 25 2,-0.2 4,-2.5 3,-0.2 5,-0.2 0.905 110.4 48.7 -68.1 -50.1 76.0 18.8 38.2 279 273 A G H > S+ 0 0 6 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.972 120.7 35.4 -53.7 -59.9 73.5 18.9 35.4 280 274 A I H > S+ 0 0 37 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.874 115.9 56.5 -66.2 -36.4 75.4 21.3 33.1 281 275 A G H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.896 105.9 50.6 -63.6 -38.9 78.8 19.8 34.2 282 276 A N H X S+ 0 0 0 -4,-2.5 4,-3.2 2,-0.2 -1,-0.2 0.905 110.8 49.1 -62.0 -42.2 77.7 16.3 33.1 283 277 A C H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.895 109.0 52.3 -67.6 -40.7 76.6 17.7 29.7 284 278 A L H < S+ 0 0 7 -4,-2.5 4,-0.3 1,-0.2 -1,-0.2 0.938 115.4 42.0 -56.0 -48.4 80.0 19.5 29.4 285 279 A A H >< S+ 0 0 0 -4,-2.4 3,-1.7 1,-0.2 4,-0.3 0.915 110.8 55.4 -64.9 -46.3 81.7 16.2 30.1 286 280 A F H >< S+ 0 0 0 -4,-3.2 3,-1.8 1,-0.3 -1,-0.2 0.869 98.0 63.4 -58.9 -37.7 79.4 14.1 27.9 287 281 A D T 3< S+ 0 0 47 -4,-2.0 -1,-0.3 1,-0.3 3,-0.2 0.598 107.5 42.9 -68.0 -11.9 80.1 16.3 24.9 288 282 A V T < S+ 0 0 13 -3,-1.7 -1,-0.3 -4,-0.3 3,-0.2 0.312 100.1 73.8-110.8 9.4 83.8 15.2 24.9 289 283 A L X> + 0 0 0 -3,-1.8 4,-2.1 -4,-0.3 3,-0.7 -0.116 50.3 127.3-114.2 35.6 83.2 11.5 25.6 290 284 A E T 34 S+ 0 0 94 1,-0.2 -1,-0.2 2,-0.2 7,-0.1 0.783 71.9 57.5 -62.7 -30.3 81.9 10.4 22.2 291 285 A E T 34 S+ 0 0 120 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.827 111.5 43.7 -69.6 -29.9 84.4 7.5 22.0 292 286 A F T <4 S+ 0 0 41 -3,-0.7 -2,-0.2 1,-0.2 -1,-0.2 0.881 133.1 15.6 -79.1 -42.6 83.0 6.2 25.3 293 287 A Y S X S+ 0 0 7 -4,-2.1 4,-2.6 -7,-0.2 5,-0.3 -0.539 71.2 167.6-135.2 65.2 79.3 6.5 24.5 294 288 A P H > S+ 0 0 73 0, 0.0 4,-1.7 0, 0.0 -1,-0.1 0.871 78.8 39.0 -55.0 -49.0 78.9 7.1 20.8 295 289 A E H > S+ 0 0 166 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.855 115.6 52.1 -70.7 -37.4 75.2 6.5 20.5 296 290 A G H > S+ 0 0 7 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.933 111.4 46.1 -63.3 -47.6 74.3 8.3 23.7 297 291 A V H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.877 111.6 52.5 -64.6 -40.2 76.3 11.4 22.8 298 292 A A H X S+ 0 0 55 -4,-1.7 4,-1.7 -5,-0.3 -1,-0.2 0.933 112.3 44.8 -61.0 -46.6 74.8 11.5 19.3 299 293 A E H X S+ 0 0 33 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.889 113.4 50.2 -66.5 -35.4 71.3 11.3 20.7 300 294 A F H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.899 106.4 55.1 -72.6 -39.2 72.1 14.0 23.3 301 295 A R H X S+ 0 0 85 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.880 108.7 49.3 -58.5 -38.1 73.5 16.3 20.7 302 296 A K H X S+ 0 0 123 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.911 109.8 50.4 -67.3 -42.3 70.2 15.9 18.8 303 297 A X H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.910 108.4 53.7 -60.6 -43.1 68.2 16.7 22.0 304 298 A X H <>S+ 0 0 17 -4,-2.8 5,-2.7 1,-0.2 -1,-0.2 0.913 106.3 52.4 -57.7 -43.1 70.4 19.8 22.6 305 299 A E H ><5S+ 0 0 140 -4,-1.7 3,-1.2 1,-0.2 -1,-0.2 0.919 109.4 48.6 -61.3 -45.1 69.6 21.1 19.1 306 300 A I H 3<5S+ 0 0 72 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.907 115.2 44.7 -60.8 -40.4 65.9 20.7 19.6 307 301 A H T 3<5S- 0 0 34 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.235 111.3-118.1 -96.8 17.6 66.1 22.6 22.9 308 302 A N T < 5 + 0 0 138 -3,-1.2 2,-0.6 1,-0.2 -3,-0.2 0.822 53.3 167.5 57.0 35.7 68.4 25.3 21.6 309 303 A I < - 0 0 15 -5,-2.7 2,-0.5 -6,-0.2 -1,-0.2 -0.739 18.0-177.9 -89.8 123.4 71.1 24.4 24.1 310 304 A T - 0 0 126 -2,-0.6 3,-0.1 3,-0.0 -5,-0.0 -0.957 20.1-144.3-117.1 106.6 74.6 25.9 23.5 311 305 A L - 0 0 24 -2,-0.5 2,-0.1 1,-0.1 -31,-0.0 -0.438 27.6-104.4 -65.0 141.8 77.1 24.6 26.0 312 306 A P - 0 0 53 0, 0.0 2,-0.2 0, 0.0 3,-0.2 -0.443 45.4-152.0 -63.0 144.9 79.7 27.1 27.1 313 307 A K + 0 0 73 1,-0.2 49,-0.1 49,-0.1 48,-0.0 -0.742 60.6 30.3-122.9 166.2 83.0 26.4 25.4 314 308 A N + 0 0 110 47,-0.3 4,-0.4 -2,-0.2 -1,-0.2 0.860 66.5 144.3 54.0 42.3 86.7 26.8 26.1 315 309 A I S S+ 0 0 24 -3,-0.2 3,-0.1 1,-0.1 -1,-0.1 0.902 81.2 23.3 -70.6 -42.8 86.2 26.6 29.9 316 310 A C S > S+ 0 0 0 46,-2.7 3,-1.4 43,-0.3 -1,-0.1 0.493 96.2 98.3-104.8 -9.9 89.4 24.8 30.4 317 311 A K T 3 S+ 0 0 122 45,-0.4 -1,-0.1 1,-0.3 -2,-0.1 0.864 95.9 27.1 -48.3 -49.0 91.4 25.9 27.3 318 312 A D T 3 S+ 0 0 136 -4,-0.4 -1,-0.3 -3,-0.1 -2,-0.1 0.036 92.3 120.5-111.0 27.2 93.4 28.7 29.0 319 313 A L < - 0 0 48 -3,-1.4 -3,-0.1 1,-0.1 5,-0.0 -0.577 69.4 -96.2 -88.5 153.5 93.5 27.5 32.6 320 314 A P >> - 0 0 77 0, 0.0 4,-1.6 0, 0.0 3,-0.7 -0.309 28.5-117.2 -64.4 153.0 96.8 26.8 34.5 321 315 A D H 3> S+ 0 0 129 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.816 114.4 62.3 -56.7 -35.2 98.2 23.3 34.6 322 316 A E H 3> S+ 0 0 138 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.875 103.9 47.2 -59.4 -41.5 97.8 23.4 38.4 323 317 A T H <> S+ 0 0 34 -3,-0.7 4,-1.3 2,-0.2 -1,-0.2 0.859 112.2 49.1 -70.7 -38.8 94.0 23.8 38.1 324 318 A I H X S+ 0 0 4 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.886 106.6 57.6 -65.1 -40.4 93.8 21.0 35.5 325 319 A A H X S+ 0 0 55 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.896 103.9 52.3 -55.8 -44.3 95.9 18.8 37.9 326 320 A K H X S+ 0 0 119 -4,-1.5 4,-1.7 2,-0.2 -1,-0.2 0.884 109.7 48.5 -60.4 -40.9 93.3 19.3 40.6 327 321 A X H X S+ 0 0 0 -4,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.902 111.9 49.2 -66.7 -43.8 90.4 18.2 38.3 328 322 A V H X S+ 0 0 4 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.878 108.2 54.2 -62.2 -39.9 92.3 15.1 37.2 329 323 A A H X S+ 0 0 62 -4,-2.3 4,-1.2 -5,-0.2 -1,-0.2 0.909 111.6 44.5 -62.9 -41.9 93.1 14.1 40.8 330 324 A V H < S+ 0 0 13 -4,-1.7 4,-0.3 2,-0.2 -2,-0.2 0.913 115.0 47.0 -68.6 -43.3 89.4 14.2 41.7 331 325 A T H >< S+ 0 0 0 -4,-2.2 3,-1.6 1,-0.2 -2,-0.2 0.929 110.3 52.8 -66.9 -45.4 88.2 12.4 38.6 332 326 A K H 3< S+ 0 0 83 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.794 99.2 64.5 -57.0 -34.9 90.9 9.6 39.0 333 327 A S T 3< S+ 0 0 51 -4,-1.2 2,-1.8 -5,-0.2 -1,-0.3 0.561 74.5 95.5 -69.9 -9.1 89.9 8.9 42.6 334 328 A X <> + 0 0 10 -3,-1.6 4,-1.7 -4,-0.3 3,-0.3 -0.517 50.9 166.7 -82.3 73.7 86.4 7.7 41.5 335 329 A G H > + 0 0 15 -2,-1.8 4,-2.5 1,-0.2 5,-0.2 0.903 67.5 50.1 -60.5 -53.6 87.3 4.0 41.5 336 330 A P H > S+ 0 0 38 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.813 110.2 53.3 -52.5 -36.7 83.9 2.3 41.3 337 331 A L H > S+ 0 0 8 -3,-0.3 4,-1.8 2,-0.2 -2,-0.2 0.909 112.6 41.6 -68.7 -43.8 82.9 4.6 38.3 338 332 A W H X>S+ 0 0 0 -4,-1.7 4,-2.9 2,-0.2 5,-0.5 0.805 111.2 57.1 -76.0 -28.8 86.0 3.7 36.2 339 333 A D H X5S+ 0 0 45 -4,-2.5 4,-1.8 -5,-0.2 -1,-0.2 0.904 107.4 49.5 -61.7 -42.7 85.6 0.0 37.3 340 334 A N H <5S+ 0 0 0 -4,-1.8 -128,-2.4 -5,-0.2 -2,-0.2 0.919 115.5 43.4 -60.4 -43.6 82.1 0.3 35.8 341 335 A V H <5S+ 0 0 9 -4,-1.8 -2,-0.2 -130,-0.2 -1,-0.2 0.926 134.0 12.3 -69.3 -46.7 83.5 1.8 32.6 342 336 A Y H <5S- 0 0 90 -4,-2.9 -3,-0.2 1,-0.2 2,-0.2 0.722 89.4-143.5-109.7 -30.2 86.6 -0.4 32.0 343 337 A G ><< - 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