==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 14-APR-09 3H2O . COMPND 2 MOLECULE: DIHYDROPTEROATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS STR. A2012; . AUTHOR M.-K.YUN,S.W.WHITE . 526 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23797.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 386 73.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 62 11.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 1.7 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 . 2 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 . 44 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 187 35.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.7 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 1 0 0 3 0 2 2 0 0 2 2 1 0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 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 0 PARALLEL BRIDGES PER LADDER . 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 0 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 2 A K 0 0 174 0, 0.0 2,-0.4 0, 0.0 15,-0.0 0.000 360.0 360.0 360.0 -59.2 -91.2 70.4 76.3 2 3 A W - 0 0 29 1,-0.1 14,-0.1 2,-0.1 3,-0.0 -0.760 360.0-164.8 -82.7 140.3 -87.6 70.1 77.7 3 4 A D + 0 0 150 -2,-0.4 2,-0.3 2,-0.1 -1,-0.1 0.191 63.3 68.7-112.1 20.6 -86.4 66.7 76.7 4 5 A Y - 0 0 22 166,-0.0 11,-0.5 2,-0.0 2,-0.2 -0.975 68.4-137.6-139.8 150.3 -83.5 66.7 79.1 5 6 A D - 0 0 68 -2,-0.3 2,-0.9 9,-0.1 9,-0.2 -0.597 27.9-109.1-104.1 164.9 -83.1 66.6 82.9 6 7 A L - 0 0 1 7,-2.7 7,-0.4 -2,-0.2 8,-0.1 -0.369 38.1-170.5 -93.4 58.0 -80.9 68.4 85.3 7 8 A R + 0 0 56 -2,-0.9 5,-0.3 5,-0.2 3,-0.1 -0.209 15.2 166.5 -32.9 117.9 -78.7 65.4 86.1 8 9 A C B > -A 11 0A 4 3,-3.3 3,-1.5 1,-0.3 2,-0.3 -0.522 53.9 -70.5-154.2 82.3 -76.7 66.8 89.0 9 10 A G T 3 S- 0 0 72 1,-0.3 -1,-0.3 -2,-0.1 99,-0.0 -0.530 116.8 -6.1 71.8-133.7 -74.7 64.3 91.0 10 11 A E T 3 S+ 0 0 140 -2,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.598 132.6 62.9 -63.8 -15.5 -76.9 62.0 93.1 11 12 A Y B < -A 8 0A 42 -3,-1.5 -3,-3.3 -5,-0.1 2,-0.3 -0.623 58.5-165.5-115.5 176.5 -79.9 64.1 92.1 12 13 A T - 0 0 85 -5,-0.3 2,-0.4 -2,-0.2 -5,-0.2 -0.921 10.2-149.2-163.1 127.7 -81.9 65.1 88.9 13 14 A L - 0 0 17 -7,-0.4 -7,-2.7 -2,-0.3 2,-0.6 -0.825 9.9-142.7-114.6 138.0 -84.5 67.8 88.4 14 15 A N > - 0 0 53 -2,-0.4 4,-0.7 -9,-0.2 -9,-0.1 -0.878 7.3-165.2-110.1 122.0 -87.3 67.6 85.9 15 16 A L T 4 S+ 0 0 0 -2,-0.6 -1,-0.1 -11,-0.5 5,-0.1 0.699 82.1 50.9 -85.1 -18.5 -88.2 70.7 84.1 16 17 A N T 4 S+ 0 0 57 1,-0.1 -1,-0.2 -14,-0.1 3,-0.1 0.860 99.0 63.6 -85.8 -33.2 -91.6 69.8 82.7 17 18 A E T 4 S- 0 0 118 1,-0.2 2,-0.3 -3,-0.0 -2,-0.2 0.825 114.0 -29.7 -69.4 -38.2 -93.2 68.5 85.8 18 19 A K S < S- 0 0 74 -4,-0.7 -1,-0.2 224,-0.1 2,-0.2 -0.964 71.8 -73.1-171.6 157.9 -93.3 71.8 88.0 19 20 A T - 0 0 3 -2,-0.3 2,-0.6 -3,-0.1 224,-0.2 -0.398 51.6-129.2 -59.9 131.8 -91.6 75.1 88.8 20 21 A L E -b 243 0B 7 222,-3.0 224,-1.2 -2,-0.2 2,-0.4 -0.770 17.1-144.9-102.4 116.9 -88.4 74.4 90.7 21 22 A I E -b 244 0B 3 -2,-0.6 36,-2.0 34,-0.4 37,-1.0 -0.649 8.1-163.2 -93.0 128.3 -87.9 76.3 93.9 22 23 A M E -bc 245 58B 1 222,-2.5 224,-1.8 -2,-0.4 2,-0.4 -0.933 15.8-146.1-102.9 126.9 -84.6 77.5 95.0 23 24 A G E -bc 246 59B 0 35,-3.2 37,-2.8 -2,-0.5 2,-1.0 -0.789 11.5-127.7-101.5 129.0 -84.5 78.4 98.7 24 25 A I E - c 0 60B 13 222,-2.4 2,-0.7 -2,-0.4 37,-0.1 -0.681 13.5-152.3 -81.3 106.9 -82.3 81.2 99.9 25 26 A L E - c 0 61B 2 35,-2.1 37,-0.9 -2,-1.0 2,-0.7 -0.733 17.1-141.6 -66.6 115.2 -80.1 80.1 102.8 26 27 A N - 0 0 98 -2,-0.7 2,-1.5 35,-0.1 21,-0.1 -0.764 7.2-145.7 -89.3 113.3 -79.5 83.4 104.7 27 28 A V - 0 0 42 -2,-0.7 -1,-0.1 2,-0.0 17,-0.1 -0.195 17.7-173.0 -90.8 47.9 -75.9 83.3 105.8 28 29 A T - 0 0 75 -2,-1.5 2,-0.7 1,-0.1 16,-0.1 -0.078 24.9-130.6 -38.2 119.5 -76.2 85.1 109.2 29 30 A P - 0 0 84 0, 0.0 2,-1.7 0, 0.0 -1,-0.1 -0.763 8.0-141.6 -98.4 116.4 -72.5 85.4 110.2 30 31 A D > - 0 0 28 -2,-0.7 3,-2.5 1,-0.2 7,-0.1 -0.567 26.2-164.3 -63.8 89.3 -71.3 84.5 113.7 31 32 A S T 3 S+ 0 0 112 -2,-1.7 -1,-0.2 1,-0.3 -3,-0.0 0.838 80.3 67.6 -55.9 -41.6 -69.0 87.5 113.7 32 33 A F T 3 S+ 0 0 111 -3,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.639 111.3 43.7 -53.8 -14.4 -66.8 86.3 116.6 33 34 A S < - 0 0 25 -3,-2.5 3,-0.0 1,-0.1 40,-0.0 -0.929 57.3-164.0-129.3 156.0 -65.8 83.6 114.0 34 35 A D S S+ 0 0 96 -2,-0.3 -1,-0.1 -5,-0.0 2,-0.1 0.645 81.8 43.0 -96.1 -27.7 -64.9 83.5 110.4 35 36 A G S S- 0 0 12 -5,-0.0 2,-3.3 39,-0.0 38,-0.2 -0.235 110.6 -36.0-113.3-166.7 -65.5 79.7 110.2 36 37 A G + 0 0 16 36,-0.4 266,-2.4 -2,-0.1 267,-0.2 -0.121 59.2 173.2 -60.9 51.1 -67.8 76.8 111.3 37 38 A S B > -J 301 0C 30 -2,-3.3 4,-1.6 264,-0.2 5,-0.3 -0.135 43.8-114.2 -38.8 148.6 -68.9 77.9 114.8 38 39 A Y H > S+ 0 0 22 262,-0.6 4,-2.2 2,-0.2 5,-0.3 0.931 115.3 44.4 -58.9 -47.4 -71.5 75.6 116.2 39 40 A N H > S+ 0 0 119 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.979 108.2 59.6 -60.7 -53.9 -74.3 78.3 116.1 40 41 A E H > S+ 0 0 11 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.839 118.1 27.4 -41.6 -51.6 -73.3 79.5 112.7 41 42 A V H >X S+ 0 0 0 -4,-1.6 4,-2.9 2,-0.2 3,-1.7 0.965 115.6 56.0 -84.2 -55.1 -73.9 76.1 111.1 42 43 A D H 3X S+ 0 0 33 -4,-2.2 4,-2.1 1,-0.3 5,-0.2 0.903 109.6 52.8 -38.5 -50.1 -76.6 74.5 113.2 43 44 A A H 3< S+ 0 0 53 -4,-3.0 4,-0.3 -5,-0.3 -1,-0.3 0.782 110.6 46.1 -60.7 -32.4 -78.6 77.6 112.5 44 45 A A H XX S+ 0 0 7 -3,-1.7 4,-1.8 -4,-0.6 3,-1.2 0.938 113.2 47.6 -76.4 -48.2 -78.0 77.1 108.8 45 46 A V H 3X S+ 0 0 18 -4,-2.9 4,-1.9 1,-0.3 -2,-0.2 0.737 108.2 58.2 -60.4 -27.9 -78.9 73.4 108.9 46 47 A R H 3X S+ 0 0 153 -4,-2.1 4,-0.6 -5,-0.4 -1,-0.3 0.720 110.5 43.5 -71.4 -21.5 -81.9 74.3 110.9 47 48 A H H <> S+ 0 0 37 -3,-1.2 4,-1.4 -4,-0.3 -2,-0.2 0.716 110.9 49.1-108.7 -26.0 -83.1 76.4 108.2 48 49 A A H >X S+ 0 0 0 -4,-1.8 4,-3.2 2,-0.2 3,-0.5 0.955 109.0 54.4 -68.6 -54.5 -82.4 74.3 105.2 49 50 A K H 3X S+ 0 0 23 -4,-1.9 4,-2.0 1,-0.3 -2,-0.2 0.847 108.4 52.9 -49.6 -34.7 -84.1 71.3 106.9 50 51 A E H 3< S+ 0 0 96 -4,-0.6 4,-0.4 1,-0.2 -1,-0.3 0.952 109.2 45.8 -64.0 -51.4 -87.1 73.7 107.3 51 52 A M H XX>S+ 0 0 2 -4,-1.4 5,-1.6 -3,-0.5 3,-1.5 0.860 104.2 61.5 -66.7 -35.5 -87.1 74.6 103.7 52 53 A R H ><5S+ 0 0 99 -4,-3.2 3,-1.1 1,-0.3 -1,-0.3 0.973 108.7 46.6 -47.7 -49.0 -86.7 70.9 102.8 53 54 A D T 3<5S+ 0 0 111 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.3 0.571 104.6 61.5 -69.8 -11.2 -90.1 70.8 104.6 54 55 A E T <45S- 0 0 61 -3,-1.5 -1,-0.2 -4,-0.4 -2,-0.2 0.557 120.4 -93.7 -96.2 -8.6 -91.5 73.9 102.7 55 56 A G T <<5S+ 0 0 29 -3,-1.1 -34,-0.4 -4,-0.9 2,-0.3 0.462 74.7 145.7 109.3 12.3 -91.4 72.5 99.1 56 57 A A < - 0 0 2 -5,-1.6 -1,-0.3 -4,-0.1 -34,-0.2 -0.639 31.9-165.6 -86.6 134.9 -88.1 73.9 98.1 57 58 A H + 0 0 42 -36,-2.0 2,-0.3 -2,-0.3 -35,-0.2 0.372 68.5 28.5-107.0 2.7 -86.0 71.7 95.7 58 59 A I E -c 22 0B 1 -37,-1.0 -35,-3.2 29,-0.1 2,-0.5 -0.938 69.3-135.0-155.2 144.0 -82.6 73.3 95.8 59 60 A I E -cd 23 89B 1 29,-2.0 31,-3.1 -2,-0.3 2,-0.5 -0.905 13.8-153.4-107.6 124.2 -80.6 75.2 98.5 60 61 A D E -cd 24 90B 0 -37,-2.8 -35,-2.1 -2,-0.5 2,-0.8 -0.805 5.8-162.8 -93.9 123.0 -78.7 78.4 97.7 61 62 A I E cd 25 91B 4 29,-2.6 31,-1.6 -2,-0.5 -35,-0.1 -0.784 360.0 360.0-115.9 94.5 -75.7 79.3 99.9 62 63 A G 0 0 51 -37,-0.9 30,-0.1 -2,-0.8 -1,-0.1 0.606 360.0 360.0 -76.1 360.0 -74.5 82.9 99.7 63 ! 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 64 73 A K 0 0 157 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 113.7 -64.7 93.6 99.1 65 74 A V - 0 0 114 4,-0.0 5,-0.0 0, 0.0 3,-0.0 -0.967 360.0-102.9-151.5 142.0 -63.9 90.4 101.0 66 75 A S > - 0 0 57 -2,-0.3 4,-1.5 1,-0.1 5,-0.1 -0.224 18.9-131.6 -61.0 145.4 -61.0 87.8 100.8 67 76 A V H > S+ 0 0 60 2,-0.2 4,-2.0 1,-0.2 3,-0.3 0.969 103.5 61.6 -53.1 -60.4 -61.3 84.4 99.2 68 77 A E H > S+ 0 0 102 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.821 105.4 47.9 -41.9 -46.5 -59.8 82.5 102.1 69 78 A E H > S+ 0 0 87 1,-0.2 4,-5.4 2,-0.2 -1,-0.3 0.939 107.0 53.4 -58.9 -54.4 -62.6 83.7 104.3 70 79 A E H X S+ 0 0 31 -4,-1.5 4,-1.8 -3,-0.3 -1,-0.2 0.784 111.7 49.5 -54.7 -30.1 -65.3 82.8 101.9 71 80 A I H X S+ 0 0 18 -4,-2.0 4,-2.0 2,-0.2 -1,-0.3 0.872 115.7 39.3 -77.0 -42.5 -63.7 79.4 101.8 72 81 A K H < S+ 0 0 119 -4,-2.2 -36,-0.4 -5,-0.2 -2,-0.2 0.859 117.6 54.1 -76.1 -36.1 -63.5 79.0 105.6 73 82 A R H < S+ 0 0 59 -4,-5.4 -2,-0.2 -5,-0.2 -3,-0.2 0.935 124.7 18.6 -45.8 -53.5 -67.0 80.7 105.8 74 83 A V H X S+ 0 0 10 -4,-1.8 4,-2.5 -5,-0.2 5,-0.2 0.634 103.9 74.1-115.7 -22.7 -68.7 78.3 103.4 75 84 A V H X S+ 0 0 30 -4,-2.0 4,-1.0 1,-0.2 -1,-0.1 0.781 103.0 45.3 -67.9 -30.0 -66.8 75.0 103.0 76 85 A P H > S+ 0 0 45 0, 0.0 4,-0.7 0, 0.0 -1,-0.2 0.691 114.7 51.5 -85.0 -14.4 -67.8 73.6 106.4 77 86 A M H > S+ 0 0 3 2,-0.2 4,-1.7 -4,-0.1 3,-0.3 0.870 106.3 49.4 -82.9 -46.7 -71.4 74.8 105.8 78 87 A I H X S+ 0 0 5 -4,-2.5 4,-2.8 1,-0.2 5,-0.3 0.965 110.4 57.3 -50.3 -47.9 -71.9 73.1 102.4 79 88 A Q H X S+ 0 0 89 -4,-1.0 4,-0.8 -5,-0.2 -1,-0.2 0.751 105.9 44.7 -64.1 -32.5 -70.6 70.1 104.1 80 89 A A H >X S+ 0 0 7 -4,-0.7 4,-1.8 -3,-0.3 3,-0.6 0.977 118.8 41.1 -70.5 -57.2 -73.2 69.9 106.9 81 90 A V H 3X S+ 0 0 1 -4,-1.7 4,-2.9 1,-0.3 6,-0.2 0.807 112.5 53.6 -62.5 -32.5 -76.2 70.6 104.8 82 91 A S H 3< S+ 0 0 24 -4,-2.8 -1,-0.3 -5,-0.3 5,-0.2 0.902 116.9 39.6 -72.0 -32.4 -75.1 68.4 102.0 83 92 A K H << S+ 0 0 170 -4,-0.8 -2,-0.2 -3,-0.6 -1,-0.2 0.606 125.4 37.6 -88.2 -17.6 -74.6 65.6 104.4 84 93 A E H < S+ 0 0 81 -4,-1.8 2,-0.5 1,-0.2 -3,-0.2 0.704 110.4 56.1-106.7 -24.7 -77.8 66.4 106.4 85 94 A V S < S- 0 0 2 -4,-2.9 2,-2.4 -5,-0.2 -1,-0.2 -0.939 72.6-139.8-123.7 118.4 -80.4 67.5 103.8 86 95 A K + 0 0 72 -2,-0.5 -4,-0.1 -3,-0.1 -3,-0.1 -0.424 69.2 87.5 -85.6 72.0 -81.3 65.2 100.9 87 96 A L S S- 0 0 29 -2,-2.4 -29,-0.1 -6,-0.2 -2,-0.1 -0.958 84.0 -82.6-155.0 161.3 -81.4 67.9 98.1 88 97 A P - 0 0 4 0, 0.0 -29,-2.0 0, 0.0 2,-0.4 -0.429 42.2-149.5 -71.5 150.3 -79.1 69.6 95.6 89 98 A I E -d 59 0B 2 17,-0.3 19,-4.1 -31,-0.2 20,-0.9 -0.983 5.5-154.7-134.0 124.5 -77.1 72.5 96.9 90 99 A S E -de 60 109B 0 -31,-3.1 -29,-2.6 -2,-0.4 2,-0.3 -0.850 9.4-136.9-110.3 139.7 -75.9 75.5 94.9 91 100 A I E -de 61 110B 10 18,-1.6 20,-2.9 -2,-0.4 2,-0.7 -0.672 5.7-148.1 -93.5 138.5 -73.0 77.9 95.5 92 101 A D + 0 0 42 -31,-1.6 2,-0.3 -2,-0.3 20,-0.1 -0.469 51.5 118.4-104.9 66.5 -73.3 81.6 95.2 93 102 A T - 0 0 19 -2,-0.7 21,-0.1 18,-0.3 -2,-0.1 -0.922 51.3-160.9-129.6 156.1 -69.9 82.7 94.1 94 103 A Y S S+ 0 0 106 -2,-0.3 2,-0.4 18,-0.1 28,-0.2 0.412 70.4 99.8-103.0 -2.2 -68.2 84.4 91.2 95 104 A K > - 0 0 69 1,-0.1 4,-2.0 26,-0.1 -2,-0.1 -0.699 57.3-158.5 -95.2 132.9 -64.8 83.1 92.2 96 105 A A H > S+ 0 0 13 -2,-0.4 4,-2.2 2,-0.2 5,-0.1 0.873 97.4 53.2 -71.5 -39.0 -63.1 80.0 90.6 97 106 A E H > S+ 0 0 58 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.917 117.1 42.1 -60.7 -39.8 -60.8 79.2 93.5 98 107 A V H > S+ 0 0 6 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.820 107.4 60.2 -68.3 -40.0 -64.0 79.3 95.6 99 108 A A H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 5,-0.3 0.976 105.1 49.6 -58.7 -53.0 -66.1 77.4 93.0 100 109 A K H X S+ 0 0 24 -4,-2.2 4,-3.1 1,-0.2 5,-0.2 0.923 109.0 49.9 -45.1 -65.3 -63.7 74.4 93.3 101 110 A Q H X S+ 0 0 90 -4,-1.4 4,-3.0 1,-0.2 -1,-0.2 0.804 111.0 50.5 -49.0 -42.4 -63.7 74.2 97.1 102 111 A A H X>S+ 0 0 0 -4,-2.0 4,-2.7 -3,-0.3 5,-2.2 0.993 112.9 42.0 -62.6 -63.1 -67.5 74.3 97.3 103 112 A I H <5S+ 0 0 20 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.874 114.0 55.4 -53.1 -37.5 -68.1 71.6 94.8 104 113 A E H <5S+ 0 0 67 -4,-3.1 -1,-0.3 -5,-0.3 -2,-0.3 0.914 107.2 50.3 -56.5 -46.4 -65.2 69.8 96.5 105 114 A A H <5S- 0 0 23 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.975 139.2 -79.9 -57.2 -54.5 -67.2 70.2 99.8 106 115 A G T <5S+ 0 0 21 -4,-2.7 -17,-0.3 -5,-0.1 -3,-0.3 0.279 76.9 153.7 162.2 18.2 -70.3 68.7 98.2 107 116 A A < - 0 0 7 -5,-2.2 -17,-0.2 -6,-0.2 3,-0.1 -0.326 21.6-169.2 -71.4 154.9 -71.8 71.6 96.3 108 117 A H + 0 0 12 -19,-4.1 2,-0.4 1,-0.4 -18,-0.2 0.851 59.0 23.9-114.2 -45.0 -74.0 70.8 93.2 109 118 A I E S-e 90 0B 2 -20,-0.9 -18,-1.6 22,-0.1 2,-0.6 -0.971 73.0-128.1-133.5 138.7 -75.0 73.6 90.9 110 119 A I E -ef 91 133B 0 22,-2.8 24,-3.0 -2,-0.4 2,-0.7 -0.839 15.2-161.1-103.8 125.5 -73.0 76.8 90.5 111 120 A N E - f 0 134B 5 -20,-2.9 2,-0.5 -2,-0.6 -18,-0.3 -0.826 11.4-175.5-103.3 107.9 -74.7 80.1 90.8 112 121 A D E > - f 0 135B 0 22,-1.7 24,-0.7 -2,-0.7 3,-0.5 -0.830 22.0-167.9-109.1 129.7 -72.8 83.0 89.3 113 122 A I T 3 S+ 0 0 39 -2,-0.5 -1,-0.1 1,-0.2 -19,-0.1 0.453 95.4 47.1 -90.7 -0.8 -73.8 86.8 89.5 114 123 A W T > S- 0 0 71 -21,-0.1 3,-2.6 5,-0.1 4,-0.4 0.244 102.8-131.0-120.2 9.7 -71.2 87.8 86.9 115 124 A G T < - 0 0 0 -3,-0.5 46,-0.2 1,-0.3 47,-0.2 0.841 69.8 -49.3 50.3 54.3 -72.0 85.0 84.4 116 125 A A T 3 S+ 0 0 0 3,-0.1 -1,-0.3 1,-0.1 7,-0.1 0.294 125.9 98.0 69.0 -4.8 -68.5 83.7 83.7 117 126 A K S < S+ 0 0 77 -3,-2.6 -2,-0.2 1,-0.2 -1,-0.1 0.883 72.4 57.7 -77.2 -37.7 -67.4 87.3 83.1 118 127 A A S S- 0 0 43 -4,-0.4 -1,-0.2 1,-0.3 -3,-0.1 0.839 131.7 -0.7 -62.0 -43.3 -66.0 88.0 86.6 119 128 A E > - 0 0 9 -25,-0.1 3,-2.9 1,-0.0 -1,-0.3 -0.702 67.9-162.2-154.0 85.1 -63.4 85.2 86.6 120 129 A P T >> S+ 0 0 60 0, 0.0 3,-1.2 0, 0.0 4,-0.8 0.786 84.4 77.5 -42.1 -33.3 -63.6 83.2 83.4 121 130 A K H >> S+ 0 0 133 1,-0.3 4,-1.3 2,-0.2 3,-0.6 0.813 80.1 71.8 -56.7 -24.7 -61.8 80.4 85.1 122 131 A I H X> S+ 0 0 0 -3,-2.9 4,-2.1 1,-0.2 3,-0.9 0.933 90.6 55.5 -49.5 -52.9 -65.0 79.6 86.8 123 132 A A H <> S+ 0 0 1 -3,-1.2 4,-2.4 -4,-0.3 -1,-0.2 0.799 102.5 57.1 -53.0 -39.7 -66.6 78.2 83.6 124 133 A E H S+ 0 0 1 -4,-2.1 5,-1.7 2,-0.2 4,-0.5 0.963 112.3 48.3 -52.6 -48.0 -68.1 73.9 85.7 127 136 A A H ><5S+ 0 0 30 -4,-2.4 3,-0.8 3,-0.2 -2,-0.3 0.955 112.8 49.1 -48.7 -55.9 -66.7 72.0 82.7 128 137 A H H 3<5S+ 0 0 135 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.867 117.1 34.1 -65.6 -52.0 -64.4 70.0 84.9 129 138 A Y H 3<5S- 0 0 104 -4,-2.6 -1,-0.3 2,-0.1 -2,-0.2 0.389 107.3-128.8 -81.0 4.5 -66.7 68.7 87.7 130 139 A D T <<5 + 0 0 87 -3,-0.8 -3,-0.2 -4,-0.5 -4,-0.1 0.942 54.2 146.8 49.4 66.3 -69.4 68.6 85.0 131 140 A V < - 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0 0 7 -5,-1.8 -1,-0.2 -6,-0.2 -40,-0.1 -0.677 42.5-122.8 -83.4 126.9 -69.9 73.5 79.4 168 177 A R > - 0 0 119 -2,-0.5 3,-1.2 1,-0.1 -1,-0.1 -0.365 19.7-119.1 -63.1 150.4 -72.6 71.3 77.7 169 178 A D G > S+ 0 0 70 1,-0.3 3,-1.5 2,-0.1 -1,-0.1 0.864 113.0 64.4 -59.7 -36.1 -75.7 73.2 76.8 170 179 A E G 3 S+ 0 0 68 1,-0.3 -1,-0.3 32,-0.1 -166,-0.0 0.784 98.1 54.6 -55.1 -32.7 -77.6 70.9 79.1 171 180 A N G < S+ 0 0 5 -3,-1.2 -38,-1.7 -39,-0.1 2,-0.4 -0.042 89.8 102.0 -94.1 32.2 -75.8 72.2 82.0 172 181 A I E < -g 133 0B 0 -3,-1.5 2,-0.3 -40,-0.2 -38,-0.2 -0.966 42.8-179.8-126.1 135.4 -76.6 75.9 81.4 173 182 A I E -g 134 0B 3 -40,-1.9 -38,-2.9 -2,-0.4 2,-0.5 -0.922 16.9-135.9-130.0 147.3 -79.1 78.1 83.1 174 183 A L E -gh 135 204B 0 29,-3.6 31,-2.8 -2,-0.3 -38,-0.2 -0.837 14.7-176.5-113.8 137.2 -80.1 81.7 82.6 175 184 A D E -g 136 0B 6 -40,-3.0 -38,-2.2 -2,-0.5 31,-0.1 -0.968 19.7-153.7-129.3 124.9 -80.8 84.5 85.0 176 185 A P - 0 0 2 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.694 40.9-129.7 -64.6 -25.2 -82.0 87.9 83.9 177 186 A G > - 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