==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/DNA 26-NOV-12 3ZDA . COMPND 2 MOLECULE: PROTEIN XNI; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR G.R.HEMSWORTH,C.S.ANSTEY-GILBERT,C.S.FLEMMING,M.R.G.HODSKINS . 247 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12497.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 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 0.4 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 . 14 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 36.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.0 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 1 1 0 2 1 1 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 PARALLEL BRIDGES PER LADDER . 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 2 A A 0 0 137 0, 0.0 2,-0.5 0, 0.0 116,-0.1 0.000 360.0 360.0 360.0 152.1 12.2 50.0 -5.8 2 3 A V + 0 0 30 114,-0.1 116,-2.3 110,-0.1 2,-0.4 -0.983 360.0 171.4-121.5 129.7 13.7 47.1 -3.9 3 4 A H E -a 118 0A 28 -2,-0.5 40,-2.1 114,-0.2 39,-1.8 -0.943 16.2-159.1-137.1 112.4 13.9 43.6 -5.1 4 5 A L E -ab 119 43A 3 114,-2.6 116,-2.2 -2,-0.4 2,-0.5 -0.819 3.9-154.5 -97.8 122.1 16.0 41.2 -3.0 5 6 A L E -ab 120 44A 0 38,-2.5 40,-2.2 -2,-0.5 2,-0.6 -0.865 10.2-165.2 -90.7 122.9 17.3 38.0 -4.5 6 7 A I E -ab 121 45A 0 114,-3.2 116,-2.8 -2,-0.5 2,-0.6 -0.933 4.0-159.0-114.4 110.8 17.8 35.3 -1.9 7 8 A V E -ab 122 46A 0 38,-3.0 40,-2.9 -2,-0.6 2,-1.3 -0.793 14.7-145.1 -94.4 120.8 20.0 32.4 -3.1 8 9 A D E > - b 0 47A 10 114,-2.1 4,-1.7 -2,-0.6 3,-0.2 -0.734 27.4-166.6 -75.1 93.3 19.7 29.1 -1.2 9 10 A A H > S+ 0 0 0 38,-1.8 4,-3.0 -2,-1.3 5,-0.2 0.887 74.9 45.7 -66.7 -43.1 23.3 28.5 -1.7 10 11 A L H > S+ 0 0 29 37,-0.6 4,-2.7 1,-0.2 5,-0.3 0.826 108.9 58.3 -70.9 -26.7 23.8 24.8 -0.8 11 12 A N H > S+ 0 0 39 -3,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.938 114.4 38.2 -64.1 -40.7 20.6 23.9 -2.8 12 13 A L H X S+ 0 0 2 -4,-1.7 4,-1.9 110,-0.2 -2,-0.2 0.945 120.4 44.4 -74.1 -50.6 22.3 25.4 -5.9 13 14 A I H X S+ 0 0 0 -4,-3.0 4,-2.9 1,-0.2 5,-0.2 0.905 109.5 53.4 -67.1 -46.2 25.8 24.2 -5.2 14 15 A R H X S+ 0 0 89 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.894 111.2 47.7 -57.1 -40.9 25.0 20.6 -4.2 15 16 A R H X S+ 0 0 105 -4,-1.1 4,-1.1 -5,-0.3 -1,-0.2 0.913 113.1 46.7 -70.2 -42.3 23.1 20.0 -7.4 16 17 A I H >X S+ 0 0 10 -4,-1.9 4,-2.2 1,-0.2 3,-0.6 0.951 115.5 46.3 -60.2 -47.4 25.8 21.5 -9.6 17 18 A H H 3X S+ 0 0 9 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.847 104.2 60.5 -67.9 -34.1 28.5 19.5 -7.9 18 19 A A H 3< S+ 0 0 86 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.836 112.8 40.8 -63.1 -30.2 26.5 16.2 -7.9 19 20 A V H << S+ 0 0 127 -4,-1.1 -2,-0.2 -3,-0.6 -1,-0.2 0.941 134.6 13.4 -78.8 -53.7 26.6 16.5 -11.7 20 21 A Q H < S- 0 0 86 -4,-2.2 -3,-0.2 1,-0.2 -2,-0.2 0.498 88.0-151.3-108.8 -7.8 30.1 17.7 -12.5 21 22 A G < + 0 0 14 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.1 -0.079 49.2 16.9 60.6-165.6 32.1 17.3 -9.2 22 23 A S S S+ 0 0 44 2,-0.1 2,-0.1 1,-0.1 53,-0.1 -0.627 107.3 40.7 -89.9 143.0 35.1 19.5 -8.3 23 24 A P + 0 0 106 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.528 64.6 145.1 -82.7 152.1 35.9 22.2 -9.4 24 25 A C > + 0 0 1 -2,-0.1 4,-2.6 2,-0.1 5,-0.2 0.269 35.3 106.5-133.1 9.3 32.5 23.8 -9.7 25 26 A V H > S+ 0 0 27 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.933 83.0 48.2 -58.3 -47.5 33.3 27.5 -8.8 26 27 A E H > S+ 0 0 162 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.906 111.6 49.2 -62.9 -40.8 33.0 28.7 -12.3 27 28 A T H > S+ 0 0 48 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.930 112.9 47.4 -65.4 -43.7 29.7 26.9 -12.9 28 29 A C H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.917 110.9 52.1 -64.3 -41.8 28.2 28.3 -9.7 29 30 A Q H X S+ 0 0 64 -4,-2.9 4,-2.5 -5,-0.2 -1,-0.2 0.915 110.1 49.2 -53.3 -46.2 29.5 31.9 -10.6 30 31 A H H X S+ 0 0 95 -4,-2.2 4,-2.7 -5,-0.2 -2,-0.2 0.932 110.1 50.3 -63.9 -44.6 27.7 31.5 -14.0 31 32 A A H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 5,-0.3 0.960 111.1 49.6 -56.0 -51.2 24.5 30.4 -12.3 32 33 A L H X S+ 0 0 1 -4,-2.8 4,-2.3 1,-0.2 5,-0.2 0.953 111.6 48.4 -54.6 -44.4 24.7 33.4 -10.0 33 34 A D H X S+ 0 0 61 -4,-2.5 4,-2.4 -5,-0.2 -2,-0.2 0.939 111.9 49.7 -65.6 -39.4 25.2 35.7 -12.9 34 35 A Q H X S+ 0 0 66 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.922 110.9 49.6 -63.5 -43.1 22.3 34.2 -14.8 35 36 A L H X S+ 0 0 8 -4,-3.0 4,-2.4 2,-0.2 5,-0.3 0.888 111.3 48.2 -64.9 -41.2 20.0 34.5 -11.8 36 37 A I H X S+ 0 0 11 -4,-2.3 4,-1.8 -5,-0.3 -1,-0.2 0.928 112.6 49.3 -64.1 -45.7 20.9 38.1 -11.3 37 38 A M H < S+ 0 0 115 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.913 112.6 47.9 -59.7 -39.4 20.4 38.9 -15.0 38 39 A H H < S+ 0 0 109 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.927 121.2 31.7 -73.3 -45.9 17.0 37.2 -15.0 39 40 A S H < S- 0 0 13 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.679 87.7-147.0 -85.7 -14.4 15.4 38.8 -11.9 40 41 A Q < - 0 0 141 -4,-1.8 -3,-0.1 -5,-0.3 -4,-0.1 0.919 29.0-173.7 46.7 51.1 17.2 42.1 -12.2 41 42 A P - 0 0 13 0, 0.0 -37,-0.2 0, 0.0 -1,-0.1 -0.328 29.7-148.8 -70.9 157.7 17.3 42.4 -8.4 42 43 A T S S+ 0 0 49 -39,-1.8 205,-2.8 1,-0.2 2,-0.3 0.649 85.9 27.7 -90.1 -24.8 18.5 45.6 -6.6 43 44 A H E -bC 4 246A 13 -40,-2.1 -38,-2.5 203,-0.3 2,-0.3 -0.947 69.7-172.0-136.9 153.2 19.8 43.6 -3.6 44 45 A A E +b 5 0A 0 201,-2.6 2,-0.3 -2,-0.3 -38,-0.2 -0.998 7.5 175.7-151.9 151.0 21.1 40.0 -3.2 45 46 A V E -b 6 0A 0 -40,-2.2 -38,-3.0 -2,-0.3 2,-0.5 -0.980 19.1-143.8-150.4 148.3 22.2 37.6 -0.5 46 47 A A E -bd 7 93A 0 46,-2.8 48,-2.9 -2,-0.3 2,-0.4 -0.983 18.3-150.3-116.3 129.0 23.3 34.0 -0.3 47 48 A V E +bd 8 94A 0 -40,-2.9 -38,-1.8 -2,-0.5 -37,-0.6 -0.838 18.3 172.7-108.1 133.1 22.2 31.9 2.6 48 49 A F E - d 0 95A 0 46,-2.6 48,-1.2 -2,-0.4 2,-0.3 -0.814 12.5-159.5-126.1 159.5 24.2 28.9 4.0 49 50 A D E d 0 96A 35 -2,-0.3 48,-0.2 46,-0.2 51,-0.1 -0.925 360.0 360.0-134.9 167.7 23.9 26.7 7.1 50 51 A D 0 0 99 46,-0.9 51,-0.1 -2,-0.3 48,-0.0 -0.274 360.0 360.0 -66.4 360.0 26.4 24.5 8.9 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 54 A R > 0 0 96 0, 0.0 3,-1.1 0, 0.0 46,-0.1 0.000 360.0 360.0 360.0 -94.6 24.4 19.4 11.3 53 55 A S T 3 + 0 0 91 1,-0.3 0, 0.0 5,-0.1 0, 0.0 0.447 360.0 79.9 -79.3 -1.3 22.4 17.4 14.0 54 56 A S T 3 + 0 0 76 4,-0.1 -1,-0.3 45,-0.1 5,-0.1 0.453 65.6 124.2 -81.0 -3.2 22.0 20.4 16.4 55 57 A G S <> S- 0 0 7 -3,-1.1 4,-1.8 1,-0.1 3,-0.4 -0.245 71.3-120.8 -64.3 152.3 19.1 21.8 14.4 56 58 A W H > S+ 0 0 36 42,-2.2 4,-1.7 1,-0.2 5,-0.2 0.825 111.9 57.2 -64.7 -31.1 15.8 22.5 16.1 57 59 A R H > S+ 0 0 9 41,-0.5 4,-2.0 1,-0.2 -1,-0.2 0.917 107.2 48.1 -67.8 -40.6 13.9 20.2 13.7 58 60 A H H 4 S+ 0 0 43 -3,-0.4 -1,-0.2 1,-0.2 -2,-0.2 0.822 109.3 55.5 -60.3 -36.6 16.2 17.3 14.7 59 61 A Q H < S+ 0 0 136 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.847 115.2 36.9 -70.1 -33.1 15.7 18.2 18.3 60 62 A R H < S+ 0 0 124 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.732 133.5 24.5 -87.1 -27.0 11.9 17.9 17.9 61 63 A L S >< S- 0 0 14 -4,-2.0 3,-2.5 -5,-0.2 -1,-0.3 -0.818 70.3-164.5-140.6 91.4 11.9 14.9 15.5 62 64 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.762 87.0 56.3 -58.0 -27.2 15.1 12.8 15.9 63 65 A D T > S+ 0 0 89 113,-0.1 3,-2.2 3,-0.1 -5,-0.1 0.506 76.8 135.0 -79.2 -6.2 14.7 10.9 12.6 64 66 A Y T < S- 0 0 13 -3,-2.5 112,-0.2 1,-0.3 113,-0.1 -0.223 87.1 -17.5 -52.4 126.8 14.5 14.2 10.6 65 67 A K T > S+ 0 0 34 110,-3.5 3,-0.9 1,-0.1 -1,-0.3 0.730 97.4 177.8 44.6 32.5 16.6 14.0 7.4 66 68 A A T < + 0 0 32 -3,-2.2 -1,-0.1 109,-0.3 -3,-0.1 -0.173 52.5 18.3 -65.4 152.4 18.4 11.0 9.0 67 69 A G T 3 S+ 0 0 81 1,-0.2 -1,-0.2 0, 0.0 -2,-0.1 0.677 80.4 163.9 63.2 23.6 21.2 9.1 7.3 68 70 A R < - 0 0 123 -3,-0.9 -1,-0.2 1,-0.1 -2,-0.0 -0.416 47.2-108.7 -67.0 143.0 21.9 11.8 4.7 69 71 A P - 0 0 94 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.636 40.9-125.9 -67.8 125.0 25.2 11.4 2.8 70 72 A P - 0 0 114 0, 0.0 3,-0.1 0, 0.0 0, 0.0 -0.151 42.4 -69.4 -63.7 171.3 27.3 14.2 4.2 71 73 A M - 0 0 51 1,-0.1 5,-0.0 2,-0.1 -57,-0.0 -0.385 59.4-102.8 -60.6 134.4 28.9 16.7 1.8 72 74 A P > - 0 0 46 0, 0.0 4,-2.6 0, 0.0 3,-0.5 -0.303 26.8-123.1 -56.1 142.0 31.7 15.2 -0.3 73 75 A E H > S+ 0 0 74 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.854 110.9 57.5 -55.6 -39.9 35.2 16.2 0.9 74 76 A E H > S+ 0 0 96 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.873 110.1 43.5 -60.9 -40.0 36.1 17.7 -2.4 75 77 A L H >> S+ 0 0 0 -3,-0.5 4,-0.9 2,-0.2 3,-0.6 0.907 110.2 55.1 -73.1 -44.1 33.1 20.1 -2.3 76 78 A H H >< S+ 0 0 122 -4,-2.6 3,-1.0 1,-0.2 -2,-0.2 0.917 106.6 52.9 -51.4 -45.0 33.8 20.9 1.4 77 79 A D H 3< S+ 0 0 120 -4,-2.4 4,-0.3 1,-0.2 -1,-0.2 0.773 107.6 51.4 -63.7 -29.4 37.3 21.9 0.3 78 80 A E H S+ 0 0 93 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.931 112.9 45.0 -64.5 -40.7 35.9 28.9 0.8 81 83 A A H > S+ 0 0 51 -3,-0.4 4,-2.2 -4,-0.3 -2,-0.2 0.882 112.5 52.4 -62.3 -39.2 36.5 29.6 -2.9 82 84 A L H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 5,-0.2 0.950 110.2 47.7 -64.0 -47.9 32.7 29.4 -3.6 83 85 A R H X S+ 0 0 83 -4,-2.9 4,-2.8 1,-0.2 -1,-0.2 0.928 110.9 51.1 -57.0 -43.7 31.9 31.9 -0.8 84 86 A A H X S+ 0 0 58 -4,-2.0 4,-2.5 -5,-0.3 -1,-0.2 0.898 107.7 54.3 -63.4 -37.5 34.6 34.2 -2.1 85 87 A A H X S+ 0 0 8 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.904 110.1 45.8 -60.9 -43.9 33.1 34.0 -5.6 86 88 A F H X>S+ 0 0 0 -4,-2.2 5,-2.3 1,-0.2 4,-0.7 0.964 113.6 49.4 -68.1 -46.1 29.7 35.0 -4.4 87 89 A E H ><5S+ 0 0 94 -4,-2.8 3,-1.2 1,-0.2 -2,-0.2 0.905 107.2 54.1 -56.4 -44.7 31.2 37.9 -2.3 88 90 A Q H 3<5S+ 0 0 159 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.838 103.6 56.6 -61.8 -32.3 33.2 39.2 -5.2 89 91 A R H 3<5S- 0 0 90 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.646 127.7-101.1 -71.9 -12.2 30.0 39.3 -7.3 90 92 A G T <<5S+ 0 0 32 -3,-1.2 -46,-0.3 -4,-0.7 -3,-0.2 0.606 85.7 125.0 103.2 14.1 28.5 41.6 -4.6 91 93 A V < - 0 0 0 -5,-2.3 -46,-0.2 -6,-0.2 -1,-0.2 -0.884 53.4-141.5-114.1 99.4 26.4 38.9 -2.9 92 94 A P - 0 0 19 0, 0.0 -46,-2.8 0, 0.0 2,-0.7 -0.284 11.4-131.7 -61.5 145.5 27.1 38.5 0.8 93 95 A C E -d 46 0A 17 -48,-0.2 2,-0.3 -10,-0.1 -46,-0.2 -0.904 27.7-174.9-102.9 110.1 27.1 35.0 2.3 94 96 A W E -d 47 0A 47 -48,-2.9 -46,-2.6 -2,-0.7 2,-0.3 -0.833 3.4-165.4-107.8 146.2 25.0 34.9 5.5 95 97 A S E -d 48 0A 66 -2,-0.3 2,-0.3 -48,-0.2 -46,-0.2 -0.890 8.6-162.5-134.2 155.7 24.7 31.8 7.7 96 98 A T E -d 49 0A 22 -48,-1.2 -46,-0.9 -2,-0.3 2,-0.3 -0.933 7.0-150.5-130.2 159.6 22.5 30.4 10.5 97 99 A S S S+ 0 0 91 -2,-0.3 2,-2.3 -48,-0.2 3,-0.1 -0.944 80.2 11.4-123.4 150.1 22.9 27.6 13.1 98 100 A G S S+ 0 0 27 -2,-0.3 -42,-2.2 -46,-0.1 -41,-0.5 -0.241 120.9 69.5 81.6 -57.4 20.2 25.5 14.7 99 101 A N S S- 0 0 42 -2,-2.3 2,-0.2 -44,-0.2 -3,-0.1 -0.545 93.8-118.9 -72.5 157.1 17.8 26.9 12.1 100 102 A E >> - 0 0 33 -2,-0.2 3,-1.6 -3,-0.1 4,-1.2 -0.641 31.3 -99.1 -91.9 164.1 18.5 25.7 8.6 101 103 A A H 3> S+ 0 0 2 1,-0.3 4,-2.7 -2,-0.2 5,-0.2 0.827 122.3 69.5 -47.8 -30.3 19.4 28.1 5.8 102 104 A D H 3> S+ 0 0 17 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.873 95.6 49.7 -63.4 -35.6 15.7 27.8 4.9 103 105 A D H <> S+ 0 0 0 -3,-1.6 4,-2.6 2,-0.2 133,-0.3 0.884 111.4 49.2 -70.2 -34.0 14.5 29.7 8.1 104 106 A L H X S+ 0 0 11 -4,-1.2 4,-2.7 2,-0.2 -2,-0.2 0.947 112.3 48.2 -69.2 -45.3 17.0 32.5 7.4 105 107 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.925 113.4 48.2 -56.7 -46.2 15.8 32.8 3.8 106 108 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 -5,-0.2 5,-0.3 0.925 110.4 50.0 -62.0 -42.7 12.2 32.8 4.9 107 109 A T H X S+ 0 0 6 -4,-2.6 4,-2.6 126,-0.4 -2,-0.2 0.943 113.4 46.9 -62.0 -45.5 12.8 35.5 7.6 108 110 A L H X S+ 0 0 11 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.916 113.1 48.0 -61.0 -45.7 14.6 37.6 5.0 109 111 A A H X S+ 0 0 0 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.898 115.0 44.1 -66.7 -42.9 11.9 37.2 2.4 110 112 A V H X S+ 0 0 34 -4,-2.6 4,-2.6 -5,-0.2 -1,-0.2 0.912 112.8 53.4 -69.5 -41.5 9.0 37.9 4.7 111 113 A K H X S+ 0 0 144 -4,-2.6 4,-1.4 -5,-0.3 -2,-0.2 0.956 112.5 42.5 -56.4 -49.3 10.8 40.9 6.3 112 114 A V H <>S+ 0 0 10 -4,-2.4 5,-2.0 1,-0.2 -1,-0.2 0.880 115.6 48.4 -71.2 -35.6 11.5 42.6 2.9 113 115 A T H ><5S+ 0 0 9 -4,-2.0 3,-2.0 -5,-0.2 -1,-0.2 0.876 105.9 57.6 -72.9 -31.3 8.0 41.9 1.6 114 116 A Q H 3<5S+ 0 0 148 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.841 101.6 57.9 -64.6 -27.1 6.4 43.2 4.8 115 117 A A T 3<5S- 0 0 66 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.434 130.0 -99.0 -78.1 1.6 8.3 46.5 4.1 116 118 A G T < 5S+ 0 0 63 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.1 0.442 85.1 119.0 97.5 3.3 6.5 46.6 0.7 117 119 A H < - 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G 0 145A 8 5,-2.8 5,-1.7 -2,-0.5 4,-1.0 -0.900 12.6-169.0 -94.4 102.3 13.8 26.6 -9.7 141 143 A Y T 45S+ 0 0 26 -2,-0.9 -1,-0.1 3,-0.2 5,-0.0 0.735 80.4 50.0 -62.4 -30.7 17.0 27.4 -11.7 142 144 A F T 45S+ 0 0 55 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.907 119.9 32.8 -85.6 -43.5 17.4 23.8 -13.0 143 145 A Q T 45S- 0 0 105 2,-0.1 -2,-0.2 0, 0.0 -1,-0.2 0.539 105.0-132.8 -83.5 -7.1 13.9 23.3 -14.3 144 146 A K T <5 + 0 0 111 -4,-1.0 2,-0.3 1,-0.2 -3,-0.2 0.968 60.8 117.6 52.9 60.1 13.7 27.0 -15.2 145 147 A R E < -G 140 0A 104 -5,-1.7 -5,-2.8 2,-0.0 2,-0.4 -0.992 66.3-110.7-150.2 158.9 10.3 27.6 -13.8 146 148 A W E -G 139 0A 62 -2,-0.3 2,-1.7 -7,-0.2 -7,-0.2 -0.764 21.2-138.7 -84.9 130.4 8.5 29.6 -11.1 147 149 A L + 0 0 2 -9,-2.9 -9,-0.1 -2,-0.4 2,-0.1 -0.647 56.4 157.1 -86.6 75.3 7.1 27.6 -8.2 148 150 A D > - 0 0 63 -2,-1.7 4,-2.5 -11,-0.1 5,-0.2 -0.136 58.0 -80.8-103.5-175.2 4.0 29.8 -8.4 149 151 A A H > S+ 0 0 62 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.936 126.3 46.3 -59.1 -50.6 0.4 29.7 -7.6 150 152 A P H > S+ 0 0 91 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.896 112.2 52.6 -59.5 -37.6 -0.8 27.7 -10.5 151 153 A F H > S+ 0 0 30 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.930 110.5 46.5 -62.1 -46.7 2.0 25.2 -10.0 152 154 A I H X>S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-1.3 0.925 112.2 51.2 -62.1 -43.3 1.0 24.8 -6.3 153 155 A D H X5S+ 0 0 111 -4,-2.6 4,-0.6 3,-0.2 -2,-0.2 0.919 115.3 42.9 -57.6 -44.0 -2.6 24.4 -7.4 154 156 A K H <5S+ 0 0 190 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.890 122.0 37.2 -67.3 -42.9 -1.6 21.7 -9.9 155 157 A E H <5S+ 0 0 51 -4,-2.8 -2,-0.2 -5,-0.2 -3,-0.2 0.797 137.0 11.6 -85.7 -33.7 0.9 19.8 -7.7 156 158 A F H <5S- 0 0 18 -4,-2.8 -3,-0.2 -5,-0.3 -2,-0.1 0.609 79.6-141.3-119.9 -26.9 -0.8 20.0 -4.3 157 159 A G << + 0 0 23 -5,-1.3 2,-0.3 -4,-0.6 -4,-0.2 0.702 69.8 97.4 68.0 18.6 -4.4 21.2 -4.9 158 160 A V S S- 0 0 8 -6,-0.5 -1,-0.2 35,-0.0 -2,-0.2 -0.832 84.8 -86.9-128.4 167.8 -4.3 23.4 -1.7 159 161 A Q > - 0 0 111 -2,-0.3 3,-1.7 33,-0.2 4,-0.4 -0.436 40.7-114.0 -68.3 150.9 -3.6 27.1 -1.0 160 162 A P G > S+ 0 0 24 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.914 118.6 56.2 -54.7 -37.6 0.1 27.9 -0.5 161 163 A Q G 3 S+ 0 0 124 1,-0.3 4,-0.2 2,-0.1 -31,-0.1 0.636 101.0 58.1 -67.6 -19.3 -0.7 28.8 3.1 162 164 A Q G <> S+ 0 0 11 -3,-1.7 4,-2.4 1,-0.2 -1,-0.3 0.429 78.5 96.9 -84.8 -2.7 -2.1 25.3 3.7 163 165 A L H <> S+ 0 0 0 -3,-1.8 4,-2.6 -4,-0.4 5,-0.2 0.903 79.0 52.5 -62.9 -39.6 1.1 23.6 2.6 164 166 A P H > S+ 0 0 8 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.926 111.7 48.2 -61.3 -35.4 2.5 23.1 6.2 165 167 A D H > S+ 0 0 9 -4,-0.2 4,-1.4 2,-0.2 -2,-0.2 0.897 109.4 53.8 -64.9 -43.0 -0.9 21.4 7.1 166 168 A Y H X S+ 0 0 15 -4,-2.4 4,-2.9 1,-0.2 5,-0.4 0.901 110.6 45.3 -58.6 -45.5 -0.6 19.3 3.9 167 169 A W H X S+ 0 0 21 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.820 105.4 61.1 -69.2 -30.8 2.9 18.1 5.0 168 170 A G H < S+ 0 0 0 -4,-1.9 58,-0.2 -5,-0.2 -1,-0.2 0.836 118.0 30.7 -58.4 -32.6 1.6 17.5 8.5 169 171 A L H < S+ 0 0 0 -4,-1.4 11,-2.6 -3,-0.3 14,-0.3 0.934 129.9 33.1 -90.7 -62.8 -0.9 14.9 6.9 170 172 A A H < S- 0 0 21 -4,-2.9 -3,-0.2 9,-0.2 -2,-0.1 0.781 97.8-143.9 -67.7 -30.8 1.0 13.5 3.9 171 173 A G < - 0 0 10 -4,-1.6 2,-0.4 -5,-0.4 -1,-0.1 -0.246 17.4 -97.0 84.7 175.5 4.6 13.7 5.3 172 174 A I B > > -H 177 0B 42 5,-2.4 5,-2.5 1,-0.1 3,-0.8 -0.919 32.9-168.3-133.1 101.3 7.8 14.6 3.5 173 175 A S G > 5S+ 0 0 120 -2,-0.4 3,-1.4 1,-0.3 -1,-0.1 0.902 83.1 57.6 -65.5 -39.3 9.4 11.3 2.6 174 176 A S G 3 5S+ 0 0 79 1,-0.3 -1,-0.3 2,-0.1 -2,-0.0 0.752 113.5 39.7 -62.9 -26.5 12.7 12.8 1.5 175 177 A S G < 5S- 0 0 12 -3,-0.8 -110,-3.5 2,-0.1 -109,-0.3 0.351 113.3-115.0-102.5 5.1 13.2 14.4 5.0 176 178 A K T < 5 + 0 0 95 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.850 64.3 149.1 59.7 37.2 11.8 11.4 6.9 177 179 A V B < -H 172 0B 3 -5,-2.5 -5,-2.4 1,-0.1 -1,-0.2 -0.897 30.3-164.8 -97.5 113.6 8.8 13.4 8.2 178 180 A P - 0 0 69 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.801 7.4-174.5 -78.0 -27.2 6.1 10.8 8.5 179 181 A G - 0 0 1 43,-0.3 2,-0.5 -7,-0.1 -10,-0.2 -0.442 63.6 -17.8 61.4-150.5 2.9 12.9 8.8 180 182 A V S > S- 0 0 1 -11,-2.6 3,-2.2 3,-0.2 36,-0.1 -0.790 80.2-116.3 -87.6 122.2 -0.2 10.6 9.5 181 183 A A T 3 S+ 0 0 55 -2,-0.5 3,-0.1 1,-0.3 38,-0.1 -0.383 100.5 18.1 -63.1 131.7 0.6 7.0 8.6 182 184 A G T 3 S+ 0 0 59 1,-0.2 2,-0.5 -12,-0.1 -1,-0.3 0.390 101.6 105.7 84.1 -3.5 -1.7 5.8 5.8 183 185 A I < + 0 0 7 -3,-2.2 -1,-0.2 -14,-0.3 -3,-0.2 -0.958 46.8 167.2-106.2 123.0 -2.5 9.4 4.7 184 186 A G > - 0 0 24 -2,-0.5 4,-2.9 -3,-0.1 5,-0.2 -0.399 51.4 -64.7-118.7-163.9 -0.8 10.4 1.5 185 187 A P H > S+ 0 0 76 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.883 126.5 49.4 -55.3 -42.7 -1.0 13.2 -1.0 186 188 A K H > S+ 0 0 166 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.916 116.3 40.6 -71.3 -41.1 -4.4 12.4 -2.4 187 189 A S H > S+ 0 0 23 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.880 113.1 54.8 -72.0 -40.6 -6.1 12.2 1.0 188 190 A A H X S+ 0 0 0 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.932 111.3 46.0 -57.0 -47.6 -4.2 15.2 2.4 189 191 A T H X S+ 0 0 32 -4,-2.4 4,-1.3 -5,-0.2 -2,-0.2 0.936 112.5 48.9 -59.6 -50.0 -5.5 17.2 -0.5 190 192 A Q H X S+ 0 0 99 -4,-2.1 4,-1.5 1,-0.2 3,-0.5 0.917 111.2 50.8 -60.2 -44.0 -9.1 16.0 -0.2 191 193 A L H X S+ 0 0 1 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.875 112.7 45.4 -59.7 -41.2 -9.1 16.8 3.5 192 194 A L H < S+ 0 0 3 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.559 105.5 59.2 -87.2 -6.9 -7.8 20.3 3.0 193 195 A V H < S+ 0 0 108 -4,-1.3 -1,-0.2 -3,-0.5 -2,-0.2 0.858 115.8 37.0 -77.9 -36.3 -10.1 21.2 0.2 194 196 A E H < S+ 0 0 130 -4,-1.5 2,-0.3 -5,-0.2 -2,-0.2 0.901 126.1 37.6 -80.9 -43.2 -13.0 20.5 2.6 195 197 A F S < S- 0 0 28 -4,-2.5 -1,-0.1 -5,-0.2 3,-0.1 -0.808 73.8-136.6-112.7 152.1 -11.4 21.9 5.6 196 198 A Q S S- 0 0 128 -2,-0.3 2,-0.3 1,-0.1 -4,-0.1 0.691 77.1 -19.7 -78.9 -16.6 -9.2 25.0 5.9 197 199 A S S > S- 0 0 17 -6,-0.2 4,-2.1 1,-0.1 5,-0.1 -0.952 79.2 -75.9-177.2 171.4 -6.4 23.5 8.2 198 200 A L H > S+ 0 0 0 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.896 129.9 55.0 -61.3 -38.5 -5.6 20.8 10.8 199 201 A E H > S+ 0 0 92 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.877 107.5 49.8 -59.6 -38.0 -7.7 22.7 13.3 200 202 A G H > S+ 0 0 8 2,-0.2 4,-0.6 1,-0.1 -2,-0.2 0.895 113.1 45.8 -65.3 -42.5 -10.6 22.6 10.8 201 203 A I H >< S+ 0 0 0 -4,-2.1 3,-0.6 1,-0.2 -2,-0.2 0.963 116.8 42.9 -63.6 -53.9 -10.2 18.8 10.4 202 204 A Y H 3< S+ 0 0 23 -4,-3.0 3,-0.5 1,-0.2 -1,-0.2 0.527 89.8 88.9 -76.7 -6.3 -9.8 18.0 14.1 203 205 A E H 3< S- 0 0 162 -4,-0.9 2,-0.3 1,-0.3 -1,-0.2 0.965 115.8 -3.7 -52.4 -57.6 -12.7 20.4 15.1 204 206 A N X< - 0 0 46 -4,-0.6 3,-1.5 -3,-0.6 -1,-0.3 -0.857 62.3-171.0-138.8 104.0 -15.1 17.5 14.6 205 207 A L G > S+ 0 0 31 -3,-0.5 3,-1.1 -2,-0.3 7,-0.1 0.690 85.5 72.8 -61.5 -18.8 -13.7 14.2 13.3 206 208 A D G 3 S+ 0 0 161 1,-0.3 -1,-0.2 -3,-0.1 4,-0.1 0.745 90.7 56.1 -69.9 -24.4 -17.3 13.1 13.0 207 209 A A G < S+ 0 0 63 -3,-1.5 2,-0.3 -6,-0.2 -1,-0.3 0.531 96.8 86.4 -79.8 -7.4 -17.7 15.4 9.9 208 210 A V S < S- 0 0 9 -3,-1.1 5,-0.1 -4,-0.2 -17,-0.0 -0.765 96.7 -90.7 -96.3 140.5 -14.7 13.6 8.4 209 211 A A >> - 0 0 46 -2,-0.3 3,-1.4 1,-0.1 4,-1.4 -0.062 33.6-121.5 -47.7 142.6 -15.1 10.3 6.4 210 212 A E H 3> S+ 0 0 92 1,-0.3 4,-0.8 2,-0.2 -1,-0.1 0.844 107.9 66.6 -60.7 -36.1 -14.9 7.2 8.4 211 213 A K H 34 S+ 0 0 132 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.754 113.0 32.1 -55.6 -27.9 -11.9 5.8 6.4 212 214 A W H <> S+ 0 0 20 -3,-1.4 4,-2.5 2,-0.1 5,-0.2 0.657 97.1 86.6-102.4 -20.4 -9.7 8.7 7.7 213 215 A R H X S+ 0 0 29 -4,-1.4 4,-2.1 1,-0.2 5,-0.1 0.863 92.5 42.0 -53.2 -47.9 -11.2 9.2 11.2 214 216 A K H X S+ 0 0 158 -4,-0.8 4,-2.5 2,-0.2 -1,-0.2 0.860 113.4 50.6 -74.5 -38.9 -9.1 6.6 13.1 215 217 A K H > S+ 0 0 84 -4,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.926 113.2 48.1 -61.4 -43.8 -5.8 7.3 11.4 216 218 A L H < S+ 0 0 0 -4,-2.5 -2,-0.2 2,-0.2 7,-0.2 0.918 113.6 45.9 -62.4 -45.7 -6.3 11.0 12.2 217 219 A E H >< S+ 0 0 134 -4,-2.1 3,-1.0 -5,-0.2 4,-0.2 0.934 113.4 50.0 -63.8 -45.3 -7.2 10.4 15.8 218 220 A T H 3< S+ 0 0 83 -4,-2.5 3,-0.2 1,-0.2 -1,-0.2 0.837 120.7 32.8 -61.4 -40.7 -4.3 7.9 16.3 219 221 A H T 3X S+ 0 0 64 -4,-2.0 4,-2.3 -5,-0.2 -1,-0.2 -0.040 78.1 122.8-112.0 31.6 -1.6 10.2 14.9 220 222 A K H <> S+ 0 0 99 -3,-1.0 4,-2.2 1,-0.2 5,-0.2 0.935 77.0 48.6 -59.2 -49.0 -2.9 13.6 15.9 221 223 A E H > S+ 0 0 178 -4,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.898 112.3 48.9 -59.5 -42.6 0.2 14.5 17.9 222 224 A M H > S+ 0 0 58 2,-0.2 4,-3.1 1,-0.2 -43,-0.3 0.866 108.4 54.8 -67.1 -36.7 2.5 13.5 15.0 223 225 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.947 112.0 42.2 -61.7 -50.5 0.3 15.5 12.5 224 226 A F H X S+ 0 0 50 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.890 115.4 50.9 -64.7 -39.2 0.7 18.7 14.5 225 227 A L H X S+ 0 0 42 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.939 110.5 48.5 -63.1 -45.7 4.4 18.0 15.1 226 228 A C H X S+ 0 0 0 -4,-3.1 4,-2.4 1,-0.2 -1,-0.2 0.866 108.3 54.3 -66.3 -34.8 5.1 17.4 11.4 227 229 A R H X S+ 0 0 10 -4,-2.0 4,-1.3 -5,-0.2 -1,-0.2 0.922 108.8 49.2 -61.1 -44.5 3.3 20.6 10.5 228 230 A D H < S+ 0 0 52 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.899 111.3 49.0 -60.1 -40.9 5.6 22.5 12.9 229 231 A I H < S+ 0 0 3 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.883 111.6 50.0 -65.1 -37.5 8.7 20.8 11.3 230 232 A A H < S+ 0 0 10 -4,-2.4 2,-0.3 -66,-0.2 -1,-0.2 0.691 93.4 94.3 -78.5 -19.2 7.4 21.8 7.8 231 233 A R S < S- 0 0 86 -4,-1.3 2,-0.3 -3,-0.2 -128,-0.1 -0.543 73.8-131.7 -76.1 138.2 6.8 25.4 8.8 232 234 A L - 0 0 20 -2,-0.3 2,-0.3 -105,-0.2 -129,-0.1 -0.709 20.2-124.2 -88.4 140.1 9.5 27.9 8.1 233 235 A Q + 0 0 48 -2,-0.3 -126,-0.4 1,-0.1 3,-0.2 -0.662 26.4 179.8 -88.7 133.7 10.5 30.2 10.9 234 236 A T + 0 0 69 -2,-0.3 -1,-0.1 -128,-0.1 -123,-0.1 0.223 63.7 78.6-118.1 11.3 10.2 33.9 10.1 235 237 A D + 0 0 130 2,-0.1 -1,-0.1 0, 0.0 -131,-0.1 0.082 57.7 135.3-110.5 17.8 11.3 35.5 13.5 236 238 A L - 0 0 27 -133,-0.3 2,-0.4 -3,-0.2 0, 0.0 -0.394 61.0-111.9 -63.5 143.1 15.1 35.0 13.2 237 239 A H - 0 0 161 -2,-0.1 2,-0.7 2,-0.0 -1,-0.1 -0.679 24.7-142.5 -74.2 133.4 17.2 38.0 14.2 238 240 A I - 0 0 27 -2,-0.4 2,-1.4 2,-0.1 -1,-0.0 -0.872 9.3-164.2 -99.4 113.7 18.9 39.6 11.2 239 241 A D S S+ 0 0 150 -2,-0.7 2,-0.3 2,-0.0 -1,-0.0 -0.617 71.4 45.9 -96.7 69.3 22.4 40.8 12.2 240 242 A G S S- 0 0 25 -2,-1.4 2,-0.3 5,-0.0 -2,-0.1 -0.946 78.4-118.8 174.4-179.7 22.8 42.9 9.2 241 243 A N > - 0 0 74 -2,-0.3 3,-0.8 1,-0.1 4,-0.3 -0.927 27.2-104.3-146.3 165.9 20.8 45.4 7.2 242 244 A L G > S+ 0 0 44 -2,-0.3 3,-2.0 1,-0.2 4,-0.3 0.849 112.9 62.4 -61.6 -36.7 19.4 45.9 3.7 243 245 A Q G > S+ 0 0 129 1,-0.3 3,-1.3 2,-0.2 -1,-0.2 0.830 96.3 61.0 -61.1 -32.8 22.0 48.4 2.6 244 246 A Q G < S+ 0 0 108 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.662 104.4 50.6 -63.6 -18.7 24.7 45.7 3.0 245 247 A L G < S+ 0 0 3 -3,-2.0 -201,-2.6 -4,-0.3 -1,-0.2 0.338 80.3 121.9 -99.5 -1.1 22.9 43.6 0.4 246 248 A R B < -C 43 0A 162 -3,-1.3 2,-0.4 -4,-0.3 -203,-0.3 -0.455 61.4-127.4 -72.5 135.2 22.6 46.3 -2.3 247 249 A L 0 0 32 -205,-2.8 -157,-0.1 -2,-0.2 -1,-0.1 -0.681 360.0 360.0 -81.9 135.9 24.2 45.5 -5.7 248 250 A V 0 0 192 -2,-0.4 -1,-0.2 -158,-0.0 -158,-0.1 0.868 360.0 360.0 -98.5 360.0 26.6 48.0 -7.0