==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 07-NOV-12 4HWG . COMPND 2 MOLECULE: UDP-N-ACETYLGLUCOSAMINE 2-EPIMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RICKETTSIA BELLII; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 371 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16536.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 269 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 21 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 133 35.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.9 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 1 2 1 1 1 1 1 1 0 1 0 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 5 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 0 0 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 0 A H 0 0 236 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 120.4 -9.0 37.6 32.8 2 1 A M - 0 0 106 1,-0.1 2,-0.3 27,-0.0 27,-0.1 -0.569 360.0-110.9 -98.0 153.4 -6.1 35.1 32.8 3 2 A L - 0 0 36 25,-0.3 27,-3.0 -2,-0.2 2,-0.6 -0.630 32.9-133.6 -68.3 135.9 -4.7 32.8 35.4 4 3 A K E -a 30 0A 40 -2,-0.3 85,-2.2 25,-0.2 86,-1.1 -0.871 27.0-175.5 -97.5 119.1 -1.3 34.0 36.4 5 4 A V E -ab 31 90A 0 25,-1.9 27,-3.1 -2,-0.6 2,-0.5 -0.954 10.1-160.2-117.5 132.1 1.2 31.1 36.5 6 5 A M E -ab 32 91A 0 84,-2.5 86,-2.5 -2,-0.4 2,-0.5 -0.968 2.3-164.2-115.2 121.9 4.8 31.4 37.6 7 6 A T E -ab 33 92A 0 25,-2.4 27,-3.1 -2,-0.5 2,-0.5 -0.899 9.7-156.4-104.5 130.5 7.4 28.8 36.6 8 7 A I E +a 34 0A 0 84,-2.5 86,-0.5 -2,-0.5 2,-0.3 -0.953 21.3 158.1-119.0 123.2 10.6 28.8 38.6 9 8 A V E -a 35 0A 0 25,-2.9 27,-2.8 -2,-0.5 28,-0.3 -0.861 26.0-177.6-133.0 166.5 13.9 27.4 37.3 10 9 A G + 0 0 13 -2,-0.3 2,-0.3 25,-0.2 55,-0.1 0.384 66.6 50.1-142.6 0.9 17.7 27.7 37.9 11 10 A T S > S- 0 0 48 1,-0.1 4,-1.6 26,-0.1 -1,-0.2 -0.926 75.5-115.0-145.1 163.7 19.3 25.5 35.3 12 11 A R H > S+ 0 0 62 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.893 111.5 58.3 -71.8 -40.2 19.5 24.7 31.5 13 12 A P H > S+ 0 0 72 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.887 105.7 51.6 -58.2 -36.0 18.2 21.2 31.9 14 13 A E H > S+ 0 0 6 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.954 110.5 48.2 -59.6 -49.4 15.0 22.6 33.5 15 14 A L H X S+ 0 0 15 -4,-1.6 4,-0.5 1,-0.2 -1,-0.2 0.894 112.5 48.8 -60.8 -40.2 14.5 25.0 30.7 16 15 A I H >< S+ 0 0 37 -4,-2.6 3,-1.1 1,-0.2 4,-0.3 0.938 112.8 45.9 -64.8 -46.6 15.0 22.3 28.1 17 16 A K H 3< S+ 0 0 20 -4,-2.4 4,-0.3 1,-0.2 -1,-0.2 0.784 119.9 42.9 -71.2 -20.3 12.6 19.9 29.7 18 17 A L H 3X S+ 0 0 0 -4,-1.9 4,-3.3 -5,-0.2 -1,-0.2 0.417 79.9 105.1 -97.5 -0.1 10.1 22.7 30.1 19 18 A C H S+ 0 0 3 -4,-0.3 4,-2.2 2,-0.2 -1,-0.3 0.896 114.8 53.2 -74.8 -41.1 7.1 23.0 25.4 21 20 A V H > S+ 0 0 1 -4,-0.3 4,-2.6 1,-0.2 5,-0.2 0.944 108.4 52.0 -53.5 -47.2 5.3 23.5 28.7 22 21 A I H X S+ 0 0 4 -4,-3.3 4,-2.1 1,-0.2 -2,-0.2 0.917 109.3 49.2 -57.8 -45.6 6.6 27.2 28.6 23 22 A S H X S+ 0 0 38 -4,-1.7 4,-1.4 -5,-0.2 -1,-0.2 0.886 111.9 48.0 -59.6 -44.7 5.1 27.7 25.1 24 23 A E H X S+ 0 0 7 -4,-2.2 4,-1.2 1,-0.2 3,-0.3 0.925 113.0 47.1 -66.5 -44.6 1.7 26.2 26.0 25 24 A F H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.847 107.6 57.8 -66.4 -32.6 1.5 28.3 29.2 26 25 A D H < S+ 0 0 60 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.843 106.9 49.7 -64.4 -34.8 2.5 31.4 27.2 27 26 A K H < S+ 0 0 130 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.835 124.9 22.9 -69.1 -33.6 -0.4 30.9 24.9 28 27 A H H < S+ 0 0 100 -4,-1.2 -25,-0.3 -3,-0.1 2,-0.3 0.427 117.5 37.9-125.4 -2.7 -3.1 30.5 27.5 29 28 A T S < S- 0 0 6 -4,-1.9 2,-1.2 -5,-0.1 -25,-0.2 -0.890 86.6 -95.0-137.3 168.5 -2.1 32.1 30.8 30 29 A K E -a 4 0A 113 -27,-3.0 -25,-1.9 -2,-0.3 2,-0.6 -0.795 57.7-162.9 -82.8 96.1 -0.3 35.2 32.1 31 30 A H E -a 5 0A 12 -2,-1.2 2,-0.6 -27,-0.2 -25,-0.2 -0.778 17.1-169.0-101.1 114.2 2.9 33.2 32.4 32 31 A I E -a 6 0A 12 -27,-3.1 -25,-2.4 -2,-0.6 2,-0.6 -0.886 7.7-159.2-101.6 117.6 5.9 34.5 34.5 33 32 A L E -a 7 0A 0 -2,-0.6 25,-1.9 -27,-0.2 26,-1.4 -0.871 9.9-168.4-104.2 118.7 9.2 32.7 33.9 34 33 A V E -ac 8 59A 0 -27,-3.1 -25,-2.9 -2,-0.6 2,-0.5 -0.941 10.8-167.7-113.1 123.6 11.6 33.1 36.8 35 34 A H E -ac 9 60A 18 24,-2.4 26,-2.6 -2,-0.5 27,-0.3 -0.945 11.1-155.3-108.2 123.4 15.3 32.1 36.7 36 35 A T + 0 0 6 -27,-2.8 27,-2.8 -2,-0.5 -26,-0.2 0.669 68.7 72.4 -73.6 -16.0 16.9 32.2 40.2 37 36 A G S S- 0 0 6 -28,-0.3 25,-2.8 25,-0.3 2,-0.4 0.124 92.1 -55.0 -93.7-158.5 20.4 32.6 38.8 38 37 A Q > - 0 0 83 25,-0.2 4,-1.8 24,-0.2 -1,-0.1 -0.660 25.6-148.8 -98.2 131.0 22.6 35.3 37.1 39 38 A N H > S+ 0 0 52 -2,-0.4 4,-2.5 1,-0.2 5,-0.2 0.907 100.1 56.5 -59.4 -45.3 21.6 37.1 34.0 40 39 A Y H > S+ 0 0 80 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.912 107.7 47.3 -49.8 -50.9 25.3 37.4 32.9 41 40 A A H > S+ 0 0 54 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.883 111.0 52.5 -59.9 -40.6 25.8 33.6 33.1 42 41 A Y H < S+ 0 0 22 -4,-1.8 4,-0.4 1,-0.2 3,-0.3 0.892 109.4 47.6 -66.1 -43.3 22.6 33.1 31.1 43 42 A E H >< S+ 0 0 94 -4,-2.5 3,-0.5 1,-0.2 4,-0.5 0.831 108.4 55.4 -68.1 -31.4 23.7 35.4 28.3 44 43 A L H 3< S+ 0 0 87 -4,-1.9 4,-0.2 -5,-0.2 -1,-0.2 0.760 114.8 40.5 -68.9 -23.3 27.1 33.8 28.1 45 44 A N T 3X S+ 0 0 56 -4,-1.0 4,-1.1 -3,-0.3 -1,-0.2 0.412 92.0 89.9-100.8 1.5 25.4 30.4 27.6 46 45 A Q H <> S+ 0 0 47 -3,-0.5 4,-1.1 -4,-0.4 -2,-0.1 0.780 77.6 60.8 -78.3 -30.3 22.7 31.7 25.2 47 46 A V H >4 S+ 0 0 131 -4,-0.5 3,-0.9 1,-0.2 -1,-0.2 0.966 108.1 46.7 -49.2 -55.5 24.7 31.2 22.0 48 47 A F H 34 S+ 0 0 33 1,-0.2 214,-0.6 -4,-0.2 -2,-0.2 0.782 117.1 42.7 -63.1 -29.7 24.7 27.5 22.9 49 48 A F H 3< 0 0 38 -4,-1.1 5,-0.3 1,-0.2 -1,-0.2 0.508 360.0 360.0 -94.2 -5.6 21.0 27.4 23.7 50 49 A D << 0 0 84 -4,-1.1 3,-0.6 -3,-0.9 -1,-0.2 0.772 360.0 360.0 -69.0 360.0 19.9 29.5 20.7 51 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 52 51 A M 0 0 31 0, 0.0 -2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -10.0 15.7 26.4 20.5 53 52 A G + 0 0 81 -3,-0.6 2,-0.8 1,-0.2 -3,-0.1 0.809 360.0 156.9 59.3 33.5 13.3 29.4 20.6 54 53 A I - 0 0 30 -5,-0.3 -1,-0.2 -32,-0.0 -34,-0.0 -0.830 40.5-130.0 -88.2 112.6 13.0 29.4 24.3 55 54 A R - 0 0 70 -2,-0.8 -33,-0.0 -36,-0.1 -1,-0.0 -0.172 31.4 -88.0 -60.9 158.9 12.0 33.0 25.2 56 55 A K - 0 0 115 1,-0.1 -23,-0.2 2,-0.1 -1,-0.1 -0.385 45.3-102.2 -70.7 140.8 13.9 34.9 27.9 57 56 A P - 0 0 5 0, 0.0 -23,-0.2 0, 0.0 -1,-0.1 -0.350 20.2-132.3 -58.5 144.5 12.9 34.6 31.6 58 57 A D S S+ 0 0 81 -25,-1.9 2,-0.3 1,-0.1 -24,-0.2 0.706 89.8 29.1 -68.0 -27.1 10.9 37.6 33.0 59 58 A Y E -c 34 0A 49 -26,-1.4 -24,-2.4 -20,-0.0 2,-0.4 -0.994 55.3-166.5-136.5 142.2 13.2 37.6 36.1 60 59 A F E -c 35 0A 29 -2,-0.3 -24,-0.2 -26,-0.2 -21,-0.1 -0.987 10.5-165.1-117.0 118.7 16.8 36.8 36.9 61 60 A L - 0 0 26 -26,-2.6 -23,-0.2 -2,-0.4 -24,-0.2 0.529 27.1-133.1 -85.7 -5.6 17.1 36.7 40.7 62 61 A E + 0 0 96 -25,-2.8 2,-0.7 -27,-0.3 -25,-0.3 0.677 49.1 151.3 65.9 22.7 21.0 36.8 40.6 63 62 A V - 0 0 7 -27,-2.8 -1,-0.2 -26,-0.2 2,-0.2 -0.783 47.1-127.9 -82.2 115.5 21.6 34.0 43.1 64 63 A A - 0 0 28 -2,-0.7 2,-2.5 -27,-0.2 3,-0.2 -0.463 15.8-126.1 -62.0 128.0 24.9 32.4 42.2 65 64 A A + 0 0 95 -2,-0.2 -1,-0.1 1,-0.2 -28,-0.0 -0.394 57.9 144.5 -78.7 67.9 24.4 28.6 41.9 66 65 A D - 0 0 102 -2,-2.5 -1,-0.2 2,-0.1 3,-0.1 0.481 59.0-129.6 -77.7 -13.5 27.2 27.9 44.4 67 66 A N + 0 0 110 1,-0.2 2,-0.3 -3,-0.2 -2,-0.1 0.931 63.2 133.8 51.2 53.9 25.4 24.9 45.8 68 67 A T S > S- 0 0 56 1,-0.1 4,-2.2 0, 0.0 -1,-0.2 -0.799 74.8-109.3-123.6 165.7 25.9 26.2 49.3 69 68 A A H > S+ 0 0 87 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.888 121.5 54.0 -62.1 -36.1 23.7 26.6 52.3 70 69 A K H > S+ 0 0 159 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.898 106.3 49.8 -63.8 -42.4 23.9 30.4 51.7 71 70 A S H > S+ 0 0 6 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.913 109.3 52.7 -68.2 -37.1 22.7 30.1 48.0 72 71 A I H X S+ 0 0 47 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.944 110.4 47.8 -57.4 -50.9 19.8 27.9 49.2 73 72 A G H X S+ 0 0 37 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.898 111.0 52.2 -55.4 -41.8 18.8 30.6 51.7 74 73 A L H X S+ 0 0 52 -4,-2.4 4,-3.2 2,-0.2 5,-0.3 0.877 105.9 52.6 -65.4 -38.5 19.1 33.2 49.0 75 74 A V H X S+ 0 0 6 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.932 111.6 47.8 -60.7 -46.5 16.8 31.3 46.5 76 75 A I H X S+ 0 0 51 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.946 116.6 42.3 -58.3 -50.1 14.2 31.1 49.2 77 76 A E H X S+ 0 0 104 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.932 118.3 44.9 -62.7 -46.5 14.5 34.9 50.1 78 77 A K H X S+ 0 0 63 -4,-3.2 4,-1.3 1,-0.2 -2,-0.2 0.888 111.7 49.8 -71.1 -42.5 14.7 36.0 46.5 79 78 A V H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.3 3,-0.3 0.909 106.6 59.4 -59.1 -39.8 11.9 33.9 45.1 80 79 A D H X S+ 0 0 48 -4,-1.8 4,-2.3 -5,-0.3 -2,-0.2 0.904 101.5 53.7 -55.9 -40.8 9.8 35.2 48.1 81 80 A E H X S+ 0 0 101 -4,-1.4 4,-1.7 1,-0.2 -1,-0.2 0.892 110.4 45.5 -62.1 -40.6 10.2 38.8 46.8 82 81 A V H X S+ 0 0 6 -4,-1.3 4,-2.8 -3,-0.3 5,-0.3 0.827 109.6 54.6 -75.7 -32.4 8.9 38.0 43.4 83 82 A L H X S+ 0 0 2 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.909 110.0 48.5 -59.9 -45.0 6.0 36.0 44.8 84 83 A E H < S+ 0 0 91 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.876 116.2 43.5 -61.2 -40.7 5.0 39.1 46.8 85 84 A K H < S+ 0 0 138 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.951 124.6 29.6 -73.1 -49.2 5.3 41.3 43.8 86 85 A E H < S- 0 0 34 -4,-2.8 -3,-0.2 -5,-0.1 -2,-0.2 0.734 81.6-155.0 -88.6 -28.1 3.6 39.2 41.2 87 86 A K < - 0 0 130 -4,-2.1 -83,-0.1 -5,-0.3 -3,-0.1 0.932 20.2-159.4 52.7 60.9 1.1 37.3 43.3 88 87 A P - 0 0 8 0, 0.0 -83,-0.2 0, 0.0 -1,-0.1 -0.275 22.4-137.2 -71.8 156.7 0.7 34.3 41.0 89 88 A D S S+ 0 0 61 -85,-2.2 2,-0.3 1,-0.2 -84,-0.2 0.605 87.7 8.5 -81.9 -18.9 -2.3 32.0 41.1 90 89 A A E -b 5 0A 0 -86,-1.1 -84,-2.5 21,-0.1 2,-0.4 -0.975 65.0-144.5-158.5 153.1 -0.1 29.0 40.8 91 90 A V E -bd 6 113A 0 21,-2.8 23,-2.7 -2,-0.3 2,-0.4 -0.976 11.2-155.5-124.0 142.4 3.6 28.0 40.7 92 91 A L E -bd 7 114A 0 -86,-2.5 -84,-2.5 -2,-0.4 2,-0.3 -0.949 10.5-179.8-116.5 136.6 5.4 25.3 38.7 93 92 A F E - d 0 115A 1 21,-2.0 23,-2.9 -2,-0.4 2,-0.5 -0.990 13.7-151.5-130.2 140.2 8.6 23.5 39.4 94 93 A Y E - d 0 116A 7 -86,-0.5 3,-0.5 -2,-0.3 23,-0.2 -0.962 58.0 -34.0-110.5 125.5 10.4 20.8 37.3 95 94 A G S S- 0 0 4 21,-2.5 -2,-0.0 -2,-0.5 25,-0.0 -0.398 88.1 -63.1 77.8-137.1 12.6 18.2 39.0 96 95 A D + 0 0 13 -2,-0.1 37,-0.2 22,-0.1 36,-0.2 -0.103 68.0 140.4-158.0 41.6 14.7 18.7 42.1 97 96 A T S > S- 0 0 40 -3,-0.5 3,-2.2 35,-0.1 4,-0.3 -0.370 72.0 -91.6 -75.4 168.5 17.5 21.3 41.7 98 97 A N G > S+ 0 0 39 1,-0.3 3,-1.7 2,-0.2 4,-0.3 0.778 123.1 70.5 -54.1 -30.4 18.1 23.6 44.6 99 98 A S G > S+ 0 0 8 1,-0.3 3,-1.5 2,-0.2 -1,-0.3 0.779 84.3 68.5 -62.3 -23.3 15.7 26.1 43.1 100 99 A C G X S+ 0 0 2 -3,-2.2 3,-2.1 1,-0.3 -1,-0.3 0.711 82.0 76.4 -66.2 -19.2 12.8 23.8 44.0 101 100 A L G X S+ 0 0 11 -3,-1.7 3,-1.8 -4,-0.3 -1,-0.3 0.736 76.1 75.7 -65.9 -19.3 13.5 24.6 47.6 102 101 A S G X> + 0 0 0 -3,-1.5 4,-1.4 -4,-0.3 3,-1.3 0.616 69.2 88.0 -66.5 -9.9 11.8 27.9 47.0 103 102 A A H <> S+ 0 0 1 -3,-2.1 4,-2.8 1,-0.3 -1,-0.3 0.771 75.1 70.5 -55.3 -27.0 8.5 26.0 47.1 104 103 A I H <> S+ 0 0 61 -3,-1.8 4,-1.9 2,-0.2 -1,-0.3 0.885 99.0 45.7 -53.7 -44.1 8.8 26.7 50.8 105 104 A A H <> S+ 0 0 3 -3,-1.3 4,-1.1 -4,-0.2 -2,-0.2 0.908 112.1 50.6 -69.2 -41.9 8.0 30.4 50.1 106 105 A A H <>S+ 0 0 0 -4,-1.4 5,-2.4 1,-0.2 3,-0.4 0.921 110.6 49.5 -62.0 -43.3 5.2 29.6 47.7 107 106 A K H ><5S+ 0 0 46 -4,-2.8 3,-1.9 1,-0.2 -1,-0.2 0.902 105.4 55.6 -61.4 -44.6 3.6 27.2 50.3 108 107 A R H 3<5S+ 0 0 199 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.772 109.9 48.8 -59.9 -25.5 3.8 29.8 53.1 109 108 A R T 3<5S- 0 0 88 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.334 114.7-119.5 -95.3 3.1 1.8 32.2 50.8 110 109 A K T < 5 + 0 0 97 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.1 0.835 57.7 155.7 60.1 36.7 -0.8 29.5 50.0 111 110 A I < - 0 0 13 -5,-2.4 -1,-0.2 -6,-0.1 -21,-0.1 -0.836 51.5-108.3 -90.6 121.9 0.0 29.5 46.3 112 111 A P - 0 0 2 0, 0.0 -21,-2.8 0, 0.0 2,-0.5 -0.302 36.1-150.9 -51.2 128.8 -0.9 26.2 44.6 113 112 A I E -d 91 0A 0 -23,-0.2 29,-2.3 26,-0.2 28,-1.0 -0.921 13.1-170.6-111.5 128.7 2.2 24.3 43.7 114 113 A F E -de 92 142A 0 -23,-2.7 -21,-2.0 -2,-0.5 2,-0.5 -0.970 8.8-162.2-121.2 127.8 2.5 21.9 40.8 115 114 A H E -de 93 143A 0 27,-2.6 29,-3.0 -2,-0.5 3,-0.4 -0.949 0.7-158.5-122.1 121.0 5.6 19.7 40.5 116 115 A M E S+de 94 144A 0 -23,-2.9 -21,-2.5 -2,-0.5 29,-0.2 -0.579 75.9 27.0 -94.4 158.5 6.8 17.9 37.4 117 116 A E S S+ 0 0 18 27,-0.5 3,-0.5 -2,-0.2 28,-0.2 0.894 90.4 172.8 52.7 43.6 9.1 14.9 37.2 118 117 A A + 0 0 0 26,-2.7 28,-0.5 -3,-0.4 -1,-0.2 -0.374 43.3 34.4 -76.9 157.8 7.9 14.1 40.7 119 118 A G + 0 0 1 1,-0.2 2,-0.5 14,-0.2 -1,-0.2 0.715 66.0 164.4 68.7 29.5 8.6 10.9 42.7 120 119 A N + 0 0 2 -3,-0.5 2,-0.4 13,-0.1 -1,-0.2 -0.649 10.4 173.6 -64.8 123.2 12.2 10.3 41.6 121 120 A R + 0 0 2 -2,-0.5 179,-0.1 180,-0.4 32,-0.0 -0.981 27.0 163.6-141.2 126.2 13.8 7.8 44.0 122 121 A C - 0 0 12 -2,-0.4 178,-0.3 2,-0.1 -1,-0.1 0.431 44.6-135.5-108.0 -11.8 17.2 6.1 43.8 123 122 A F S S+ 0 0 138 1,-0.1 2,-0.5 176,-0.1 3,-0.0 0.729 73.2 108.8 61.3 26.8 17.2 5.1 47.5 124 123 A D > - 0 0 30 1,-0.1 3,-1.7 3,-0.1 6,-0.2 -0.926 53.8-163.5-130.2 106.1 20.8 6.2 47.9 125 124 A Q T 3 S+ 0 0 160 -2,-0.5 6,-0.2 1,-0.3 5,-0.1 0.653 80.5 79.9 -74.8 -6.3 20.9 9.3 50.1 126 125 A R T 3 S+ 0 0 181 4,-0.1 -1,-0.3 3,-0.1 3,-0.0 0.788 72.4 91.2 -63.5 -25.0 24.5 10.1 48.9 127 126 A V S X S- 0 0 14 -3,-1.7 3,-2.5 1,-0.2 4,-0.4 -0.621 79.4-145.5 -70.7 114.0 22.9 11.5 45.8 128 127 A P T >> S+ 0 0 71 0, 0.0 3,-1.4 0, 0.0 4,-0.7 0.829 92.8 66.6 -55.9 -36.8 22.4 15.2 46.8 129 128 A E H 3> S+ 0 0 50 1,-0.2 4,-3.0 2,-0.2 5,-0.1 0.653 83.6 77.8 -55.9 -17.5 19.2 15.5 44.9 130 129 A E H <> S+ 0 0 3 -3,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.878 90.5 52.8 -66.2 -34.8 17.5 13.1 47.3 131 130 A I H <> S+ 0 0 109 -3,-1.4 4,-1.6 -4,-0.4 -1,-0.2 0.965 113.9 42.6 -57.2 -52.2 17.3 15.8 50.0 132 131 A N H X S+ 0 0 9 -4,-0.7 4,-3.2 -36,-0.2 5,-0.3 0.902 108.7 59.8 -65.2 -45.0 15.5 18.1 47.5 133 132 A R H X S+ 0 0 10 -4,-3.0 4,-2.6 1,-0.2 -14,-0.2 0.902 107.6 43.8 -45.5 -53.3 13.2 15.3 46.1 134 133 A K H X S+ 0 0 71 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.899 115.2 49.4 -64.4 -42.9 11.6 14.5 49.4 135 134 A I H X S+ 0 0 67 -4,-1.6 4,-1.2 -5,-0.2 -2,-0.2 0.966 115.0 41.7 -63.6 -51.8 11.1 18.1 50.2 136 135 A I H X S+ 0 0 0 -4,-3.2 4,-1.7 1,-0.2 3,-0.5 0.914 115.4 49.6 -67.1 -40.8 9.6 19.2 46.9 137 136 A D H < S+ 0 0 2 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.869 112.8 47.3 -64.3 -36.9 7.3 16.1 46.6 138 137 A H H < S+ 0 0 87 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.626 116.7 41.8 -85.8 -12.6 6.0 16.4 50.2 139 138 A I H < S+ 0 0 29 -4,-1.2 -2,-0.2 -3,-0.5 -1,-0.2 0.616 91.2 98.6-102.6 -19.4 5.2 20.2 50.0 140 139 A S < - 0 0 11 -4,-1.7 3,-0.1 -5,-0.2 -26,-0.1 -0.405 62.9-148.8 -69.1 145.6 3.7 20.3 46.4 141 140 A D S S+ 0 0 11 -28,-1.0 2,-0.4 1,-0.3 -27,-0.2 0.886 88.0 28.3 -80.2 -39.7 -0.1 20.3 46.2 142 141 A V E S-e 114 0A 0 -29,-2.3 -27,-2.6 2,-0.0 2,-0.4 -0.997 71.7-162.6-123.3 131.8 -0.0 18.4 42.9 143 142 A N E -ef 115 164A 6 20,-2.1 22,-2.7 -2,-0.4 2,-0.5 -0.908 1.2-164.8-113.2 138.2 2.7 16.0 41.7 144 143 A I E -ef 116 165A 0 -29,-3.0 -26,-2.7 -2,-0.4 -27,-0.5 -0.985 12.1-163.9-127.4 121.8 3.1 15.0 38.2 145 144 A T E - f 0 166A 0 20,-3.2 22,-1.9 -2,-0.5 23,-1.5 -0.623 28.1-139.7-111.2 158.1 5.3 12.0 37.4 146 145 A L S S+ 0 0 0 -28,-0.5 23,-0.4 -2,-0.2 2,-0.3 0.698 86.8 21.9 -81.5 -20.9 7.0 10.5 34.3 147 146 A T S > S- 0 0 1 21,-0.2 4,-1.9 1,-0.1 5,-0.1 -0.923 72.5-114.3-144.3 162.4 6.1 7.0 35.3 148 147 A E H > S+ 0 0 55 -2,-0.3 4,-2.8 2,-0.2 5,-0.2 0.809 114.8 62.3 -64.3 -34.1 3.8 4.6 37.2 149 148 A H H > S+ 0 0 25 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.936 106.9 42.9 -57.7 -47.7 6.9 3.7 39.3 150 149 A A H > S+ 0 0 1 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.881 111.4 54.2 -69.4 -39.4 7.2 7.3 40.5 151 150 A R H X S+ 0 0 59 -4,-1.9 4,-2.5 1,-0.2 5,-0.2 0.960 110.4 47.7 -57.3 -47.3 3.5 7.6 41.1 152 151 A R H X S+ 0 0 133 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.912 107.9 55.1 -62.0 -41.5 3.6 4.5 43.3 153 152 A Y H X S+ 0 0 67 -4,-2.1 4,-0.6 1,-0.2 -1,-0.2 0.940 110.4 46.8 -56.7 -42.0 6.6 5.8 45.2 154 153 A L H ><>S+ 0 0 0 -4,-2.2 5,-1.9 2,-0.2 3,-1.2 0.935 111.9 48.4 -65.6 -48.3 4.7 9.0 46.0 155 154 A I H ><5S+ 0 0 69 -4,-2.5 3,-1.9 1,-0.3 -1,-0.2 0.918 107.1 58.5 -59.4 -38.6 1.5 7.1 47.1 156 155 A A H 3<5S+ 0 0 86 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.664 100.5 56.0 -64.6 -20.5 3.8 4.8 49.2 157 156 A E T <<5S- 0 0 61 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.088 127.6 -99.1 -98.3 17.5 5.0 7.9 51.1 158 157 A G T < 5S+ 0 0 67 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.1 0.555 73.3 148.1 85.0 12.5 1.4 8.8 52.0 159 158 A L < - 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