==== 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 3H23 . COMPND 2 MOLECULE: DIHYDROPTEROATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS STR. A2012; . AUTHOR M.-K.YUN,S.W.WHITE . 537 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23353.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 386 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 65 12.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 1.9 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 . 45 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 193 35.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.2 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 0 0 2 0 5 1 0 0 2 0 2 1 2 3 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 7 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 . 1 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 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 0 164 0, 0.0 15,-0.1 0, 0.0 14,-0.0 0.000 360.0 360.0 360.0 -92.9 -88.1 69.3 75.8 2 3 A W - 0 0 33 1,-0.1 14,-0.1 13,-0.1 13,-0.1 -0.156 360.0-167.8 -66.5 125.1 -84.9 67.9 77.5 3 4 A D S S+ 0 0 148 2,-0.0 2,-0.3 13,-0.0 -1,-0.1 0.162 72.9 37.9 -94.1 16.9 -83.5 64.7 75.9 4 5 A Y S S- 0 0 32 174,-0.0 11,-0.4 3,-0.0 2,-0.3 -0.963 77.1-118.9-154.8 166.1 -81.1 64.2 78.8 5 6 A D - 0 0 67 -2,-0.3 2,-0.8 9,-0.1 9,-0.2 -0.784 36.4-101.8-106.6 153.8 -80.9 64.5 82.7 6 7 A L E -A 13 0A 0 7,-2.6 7,-2.3 -2,-0.3 2,-0.6 -0.629 40.0-142.8 -77.1 112.0 -78.5 66.7 84.6 7 8 A R E +A 12 0A 114 -2,-0.8 5,-0.2 171,-0.3 2,-0.1 -0.685 25.1 175.5 -84.1 117.1 -75.9 64.2 85.8 8 9 A C E > -A 11 0A 1 3,-2.7 3,-2.7 -2,-0.6 2,-0.6 -0.497 47.1-107.9-121.7 59.2 -74.7 65.0 89.3 9 10 A G T 3 S+ 0 0 57 1,-0.3 -1,-0.2 -2,-0.1 107,-0.0 -0.377 109.8 13.2 57.6-101.0 -72.4 62.1 90.3 10 11 A E T 3 S+ 0 0 123 -2,-0.6 2,-0.3 -3,-0.1 -1,-0.3 0.719 130.2 56.4 -70.2 -26.6 -74.6 60.3 92.8 11 12 A Y E < -A 8 0A 38 -3,-2.7 -3,-2.7 2,-0.0 2,-0.4 -0.810 64.6-154.4-113.6 148.7 -77.8 62.2 91.9 12 13 A T E -A 7 0A 70 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.963 7.7-154.5-116.8 138.7 -79.7 62.7 88.7 13 14 A L E -A 6 0A 16 -7,-2.3 -7,-2.6 -2,-0.4 2,-0.5 -0.961 7.3-149.6-112.6 116.9 -81.9 65.7 88.1 14 15 A N > - 0 0 52 -2,-0.5 4,-0.6 -9,-0.2 -9,-0.1 -0.738 5.9-165.4 -84.5 125.6 -84.7 65.3 85.6 15 16 A L T 4 S+ 0 0 2 -2,-0.5 -1,-0.1 -11,-0.4 -13,-0.1 0.473 81.3 56.4 -91.0 -4.0 -85.4 68.7 83.9 16 17 A N T 4 S+ 0 0 53 -14,-0.1 258,-0.5 -15,-0.1 -1,-0.2 0.704 99.0 56.4 -97.8 -22.9 -88.8 67.6 82.4 17 18 A E T 4 S- 0 0 100 1,-0.2 2,-0.3 256,-0.1 -2,-0.1 0.867 115.6 -12.4 -84.6 -42.5 -90.7 66.6 85.5 18 19 A K < - 0 0 74 -4,-0.6 2,-0.3 256,-0.1 -1,-0.2 -0.982 69.9 -92.0-158.8 155.0 -90.5 69.7 87.7 19 20 A T - 0 0 2 -2,-0.3 2,-0.5 245,-0.2 232,-0.2 -0.641 51.2-124.1 -69.1 134.0 -88.9 73.0 88.3 20 21 A L E -b 251 0B 1 230,-2.7 232,-2.5 -2,-0.3 2,-0.6 -0.765 15.1-143.1 -94.0 125.8 -85.9 72.4 90.5 21 22 A I E -b 252 0B 3 -2,-0.5 36,-3.3 34,-0.3 37,-1.3 -0.808 10.8-165.5 -84.4 118.2 -85.6 74.4 93.7 22 23 A M E -bc 253 58B 2 230,-3.0 232,-2.4 -2,-0.6 2,-0.4 -0.942 15.7-145.1-100.0 122.1 -82.1 75.4 94.7 23 24 A G E -bc 254 59B 0 35,-2.6 37,-2.4 -2,-0.5 2,-0.7 -0.666 10.5-127.2 -93.1 138.7 -82.0 76.5 98.3 24 25 A I E - c 0 60B 17 230,-2.3 2,-0.4 -2,-0.4 37,-0.1 -0.709 24.5-132.2 -87.7 117.7 -79.7 79.4 99.4 25 26 A L - 0 0 5 35,-2.8 2,-0.7 -2,-0.7 37,-0.3 -0.504 10.6-136.2 -69.8 119.8 -77.5 78.3 102.3 26 27 A N - 0 0 91 -2,-0.4 2,-0.7 17,-0.1 21,-0.1 -0.694 21.9-165.6 -75.3 110.4 -77.4 80.7 105.1 27 28 A V - 0 0 12 -2,-0.7 14,-0.1 36,-0.0 13,-0.1 -0.890 9.7-178.7-103.6 107.4 -73.7 81.0 106.2 28 29 A T - 0 0 81 -2,-0.7 15,-0.1 12,-0.3 16,-0.1 -0.889 22.4-142.6-106.7 103.5 -73.1 82.7 109.6 29 30 A P - 0 0 37 0, 0.0 2,-0.5 0, 0.0 5,-0.1 -0.322 15.5-113.8 -71.2 143.1 -69.3 82.8 110.2 30 31 A D > - 0 0 34 1,-0.1 3,-1.2 3,-0.1 5,-0.1 -0.659 17.1-140.8 -72.8 122.9 -67.9 82.3 113.7 31 32 A S T 3 S+ 0 0 121 -2,-0.5 -1,-0.1 1,-0.2 0, 0.0 0.781 97.5 52.5 -52.7 -28.6 -66.2 85.5 114.9 32 33 A F T 3 S+ 0 0 198 2,-0.0 2,-0.3 -3,-0.0 -1,-0.2 0.469 106.9 38.7 -98.3 -4.0 -63.5 83.4 116.4 33 34 A S < - 0 0 36 -3,-1.2 3,-0.1 4,-0.0 -3,-0.1 -0.910 67.3-126.7-135.9 166.4 -62.2 81.1 113.6 34 35 A D S S- 0 0 98 1,-0.3 2,-0.2 -2,-0.3 -3,-0.0 0.390 84.7 -39.5 -90.2 3.3 -61.4 81.1 109.9 35 36 A G S S+ 0 0 23 46,-0.1 -1,-0.3 -5,-0.1 46,-0.2 -0.674 107.2 52.9 153.8 156.6 -63.6 78.0 109.3 36 37 A G + 0 0 12 45,-0.4 276,-2.6 1,-0.2 277,-0.3 0.556 62.5 146.7 77.8 11.4 -64.7 74.6 110.4 37 38 A S B > -J 311 0C 11 274,-0.3 4,-1.9 275,-0.1 274,-0.3 -0.455 56.7-113.7 -80.1 156.4 -65.8 75.5 113.9 38 39 A Y H > S+ 0 0 11 272,-2.5 4,-3.3 1,-0.2 5,-0.2 0.861 106.8 51.9 -57.0 -51.3 -68.8 73.7 115.4 39 40 A N H > S+ 0 0 97 271,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.872 114.9 40.3 -58.6 -44.2 -71.4 76.5 115.7 40 41 A E H > S+ 0 0 2 2,-0.2 4,-1.5 1,-0.2 -12,-0.3 0.829 117.6 46.4 -79.6 -32.5 -71.1 77.6 112.1 41 42 A V H X S+ 0 0 1 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.923 114.0 49.8 -73.1 -43.3 -70.9 74.2 110.5 42 43 A D H X S+ 0 0 16 -4,-3.3 4,-2.2 -5,-0.3 -2,-0.2 0.849 108.2 52.7 -60.8 -37.9 -73.8 73.0 112.7 43 44 A A H X S+ 0 0 26 -4,-1.7 4,-1.8 -5,-0.2 -1,-0.2 0.920 112.0 48.2 -59.0 -42.9 -75.9 76.0 111.7 44 45 A A H X S+ 0 0 0 -4,-1.5 4,-1.6 1,-0.2 -2,-0.2 0.807 111.2 47.7 -67.9 -38.1 -75.2 75.1 108.0 45 46 A V H X S+ 0 0 2 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.918 113.3 47.0 -71.7 -44.9 -76.1 71.5 108.4 46 47 A R H X S+ 0 0 139 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.814 111.4 52.1 -66.3 -33.8 -79.4 72.2 110.2 47 48 A H H X S+ 0 0 37 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.900 108.9 50.5 -70.1 -38.4 -80.3 74.9 107.7 48 49 A A H X S+ 0 0 0 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.873 110.1 49.3 -63.5 -45.2 -79.7 72.4 104.8 49 50 A K H X S+ 0 0 74 -4,-1.9 4,-3.0 2,-0.2 -1,-0.2 0.887 109.3 52.3 -62.3 -43.6 -81.9 69.7 106.4 50 51 A E H X S+ 0 0 98 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.966 113.3 45.3 -52.5 -46.1 -84.7 72.3 106.9 51 52 A M H <>S+ 0 0 1 -4,-2.2 5,-3.0 1,-0.2 4,-0.5 0.866 111.4 50.9 -72.6 -39.9 -84.4 73.1 103.2 52 53 A R H ><5S+ 0 0 91 -4,-2.7 3,-1.4 3,-0.2 -1,-0.2 0.957 111.9 48.5 -52.9 -54.4 -84.3 69.5 102.2 53 54 A D H 3<5S+ 0 0 114 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.698 109.8 53.0 -60.5 -20.8 -87.4 68.9 104.3 54 55 A E T 3<5S- 0 0 67 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.466 131.5 -85.4 -95.7 -8.0 -89.2 71.9 102.7 55 56 A G T < 5 + 0 0 29 -3,-1.4 -34,-0.3 -4,-0.5 -3,-0.2 0.530 69.8 154.5 122.5 8.6 -88.6 70.7 99.2 56 57 A A < - 0 0 5 -5,-3.0 -1,-0.2 -8,-0.1 -34,-0.2 -0.388 22.3-171.0 -71.1 147.6 -85.1 71.8 98.0 57 58 A H S S+ 0 0 34 -36,-3.3 2,-0.3 1,-0.3 -35,-0.2 0.586 74.8 26.4-108.5 -22.2 -83.4 69.8 95.2 58 59 A I E S-c 22 0B 1 -37,-1.3 -35,-2.6 37,-0.1 2,-0.5 -0.965 71.4-140.4-138.9 141.6 -79.9 71.4 95.3 59 60 A I E -cd 23 97B 0 37,-2.3 39,-2.8 -2,-0.3 2,-0.5 -0.966 15.2-152.2-104.3 127.7 -78.2 73.2 98.2 60 61 A D E -cd 24 98B 2 -37,-2.4 -35,-2.8 -2,-0.5 2,-0.4 -0.901 14.5-176.6-102.9 126.7 -76.2 76.3 97.2 61 62 A I E - d 0 99B 0 37,-2.2 39,-2.3 -2,-0.5 2,-0.3 -0.979 2.9-170.3-129.5 122.6 -73.2 77.2 99.4 62 63 A G E - d 0 100B 4 -2,-0.4 2,-0.2 -37,-0.3 39,-0.1 -0.767 15.0-136.2-115.3 154.7 -71.0 80.3 99.0 63 64 A G >> - 0 0 0 37,-1.0 3,-1.4 -2,-0.3 4,-1.1 -0.582 43.7 -89.3 -98.2 172.0 -67.7 81.6 100.5 64 65 A E T 34 S+ 0 0 31 1,-0.2 6,-0.3 -2,-0.2 -2,-0.0 0.672 115.7 68.7 -51.9 -30.2 -67.1 85.2 101.6 65 66 A S T 34 S+ 0 0 7 1,-0.2 -1,-0.2 9,-0.2 36,-0.1 0.656 112.8 28.2 -65.0 -24.5 -65.9 86.6 98.2 66 67 A T T <4 S+ 0 0 25 -3,-1.4 -1,-0.2 34,-0.2 -2,-0.2 0.564 96.0 97.2-113.1 -20.8 -69.3 86.3 96.5 67 68 A R S >< S- 0 0 30 -4,-1.1 3,-1.1 33,-0.1 0, 0.0 -0.682 83.8-108.8 -82.9 128.0 -71.7 86.6 99.5 68 69 A P T 3 S+ 0 0 129 0, 0.0 2,-0.9 0, 0.0 -1,-0.1 0.717 96.0 31.5 -28.7 -94.3 -73.0 90.3 99.7 69 70 A G T 3 S+ 0 0 83 0, 0.0 2,-0.3 0, 0.0 -5,-0.0 0.203 95.2 102.5 -70.5 19.4 -71.8 92.6 102.5 70 71 A F S < S- 0 0 94 -3,-1.1 3,-0.1 -2,-0.9 0, 0.0 -0.695 71.4-115.9 -99.1 153.1 -68.3 91.1 102.9 71 72 A A - 0 0 84 -2,-0.3 2,-0.1 1,-0.2 -1,-0.1 -0.165 52.1 -75.5 -63.7 171.7 -64.9 92.4 101.7 72 73 A K - 0 0 151 -6,-0.1 2,-0.3 1,-0.0 -1,-0.2 -0.476 54.5-153.4 -66.1 147.4 -63.0 90.4 99.1 73 74 A V - 0 0 15 -2,-0.1 -8,-0.0 -3,-0.1 -10,-0.0 -0.918 15.4-103.0-127.2 151.9 -61.4 87.3 100.7 74 75 A S > - 0 0 67 -2,-0.3 4,-1.6 1,-0.1 -9,-0.2 -0.084 27.4-117.3 -58.3 164.1 -58.3 85.3 99.7 75 76 A V H > S+ 0 0 44 2,-0.2 4,-1.8 3,-0.1 5,-0.1 0.920 118.4 50.6 -66.6 -46.5 -58.4 81.9 98.0 76 77 A E H > S+ 0 0 117 1,-0.2 4,-1.5 2,-0.2 3,-0.2 0.953 113.8 46.3 -56.7 -49.4 -56.8 80.3 101.1 77 78 A E H > S+ 0 0 85 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.831 108.8 52.9 -53.6 -45.3 -59.4 82.0 103.3 78 79 A E H X S+ 0 0 2 -4,-1.6 4,-2.3 1,-0.2 5,-0.2 0.850 108.3 53.5 -67.8 -31.3 -62.4 81.1 101.1 79 80 A I H X S+ 0 0 22 -4,-1.8 4,-2.1 -3,-0.2 -2,-0.2 0.862 104.8 51.3 -72.1 -44.4 -61.4 77.4 101.2 80 81 A K H < S+ 0 0 73 -4,-1.5 -1,-0.2 2,-0.2 -2,-0.2 0.850 116.3 42.8 -56.8 -42.8 -61.1 77.1 105.0 81 82 A R H X S+ 0 0 15 -4,-1.4 4,-0.7 -46,-0.2 -45,-0.4 0.985 123.5 33.1 -63.5 -63.1 -64.7 78.6 105.4 82 83 A V H X S+ 0 0 2 -4,-2.3 4,-2.5 1,-0.2 3,-0.4 0.837 108.3 61.3 -74.4 -40.1 -66.4 76.7 102.6 83 84 A V H X S+ 0 0 22 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.926 103.3 50.2 -63.1 -47.7 -64.7 73.2 102.5 84 85 A P H > S+ 0 0 31 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.838 112.5 50.9 -51.8 -30.9 -65.7 72.2 106.1 85 86 A M H X S+ 0 0 1 -4,-0.7 4,-2.6 -3,-0.4 5,-0.3 0.926 109.5 48.2 -76.4 -43.6 -69.3 73.2 105.2 86 87 A I H X S+ 0 0 0 -4,-2.5 4,-3.1 2,-0.2 5,-0.3 0.961 111.3 51.0 -54.3 -53.0 -69.3 71.2 102.0 87 88 A Q H X S+ 0 0 94 -4,-2.7 4,-2.0 1,-0.2 5,-0.2 0.899 115.7 41.1 -54.4 -49.4 -67.9 68.1 103.8 88 89 A A H X S+ 0 0 8 -4,-1.8 4,-1.7 -5,-0.2 -1,-0.2 0.920 118.7 42.8 -65.6 -47.1 -70.5 68.2 106.5 89 90 A V H X S+ 0 0 0 -4,-2.6 4,-3.9 2,-0.2 -2,-0.2 0.945 114.4 53.2 -68.1 -44.8 -73.6 69.1 104.4 90 91 A S H < S+ 0 0 21 -4,-3.1 5,-0.2 -5,-0.3 -2,-0.2 0.923 114.8 38.6 -56.5 -55.7 -72.6 66.6 101.7 91 92 A K H < S+ 0 0 177 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.804 125.7 39.0 -56.7 -36.5 -72.2 63.6 104.1 92 93 A E H < S+ 0 0 55 -4,-1.7 2,-0.5 -5,-0.2 -2,-0.2 0.765 112.2 53.2 -96.6 -26.7 -75.3 64.6 106.1 93 94 A V S < S- 0 0 1 -4,-3.9 2,-1.9 -5,-0.2 -1,-0.2 -0.955 72.2-143.2-117.5 123.3 -77.7 65.9 103.5 94 95 A K + 0 0 120 -2,-0.5 -4,-0.1 -3,-0.1 -3,-0.1 -0.440 66.0 91.3 -86.6 68.1 -78.6 63.6 100.5 95 96 A L S S- 0 0 23 -2,-1.9 -37,-0.1 -5,-0.2 -2,-0.1 -0.979 83.3 -87.8-147.7 151.1 -78.9 66.2 97.7 96 97 A P - 0 0 3 0, 0.0 -37,-2.3 0, 0.0 2,-0.4 -0.315 41.3-143.3 -59.8 152.5 -76.5 67.6 95.2 97 98 A I E -d 59 0B 0 17,-0.2 19,-3.3 -39,-0.2 20,-2.1 -0.947 6.0-154.9-117.5 134.2 -74.5 70.7 96.3 98 99 A S E -de 60 117B 0 -39,-2.8 -37,-2.2 -2,-0.4 2,-0.6 -0.930 11.4-143.4-105.3 140.3 -73.6 73.6 94.2 99 100 A I E -de 61 118B 0 18,-2.1 20,-2.9 -2,-0.4 2,-0.8 -0.937 11.7-147.0 -99.7 115.5 -70.5 75.6 95.2 100 101 A D E +de 62 119B 10 -39,-2.3 -37,-1.0 -2,-0.6 2,-0.3 -0.793 48.4 120.1 -86.4 104.4 -71.0 79.4 94.5 101 102 A T - 0 0 0 18,-1.7 21,-0.1 -2,-0.8 -2,-0.1 -0.973 51.4-156.1-158.7 149.2 -67.6 80.8 93.5 102 103 A Y S S+ 0 0 23 -2,-0.3 2,-0.5 18,-0.2 25,-0.3 0.261 72.0 95.0-108.3 8.6 -65.9 82.5 90.6 103 104 A K > - 0 0 24 1,-0.1 4,-2.1 23,-0.1 5,-0.2 -0.886 67.1-145.2-107.5 128.3 -62.4 81.4 91.5 104 105 A A H > S+ 0 0 10 -2,-0.5 4,-1.8 1,-0.2 -1,-0.1 0.776 98.1 50.7 -65.2 -34.5 -61.0 78.2 89.9 105 106 A E H > S+ 0 0 87 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.917 111.3 49.3 -68.5 -43.1 -58.9 77.0 93.0 106 107 A V H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.874 110.3 51.1 -60.7 -40.5 -62.0 77.4 95.3 107 108 A A H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.937 109.6 50.2 -62.3 -47.0 -64.2 75.4 92.8 108 109 A K H X S+ 0 0 86 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.931 113.0 44.8 -55.5 -52.9 -61.7 72.5 92.6 109 110 A Q H X S+ 0 0 65 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.820 110.6 54.8 -60.3 -37.3 -61.4 72.2 96.3 110 111 A A H <>S+ 0 0 0 -4,-1.8 5,-1.9 2,-0.2 -1,-0.2 0.883 109.8 46.8 -66.6 -41.4 -65.1 72.4 96.8 111 112 A I H ><5S+ 0 0 17 -4,-2.1 3,-1.7 3,-0.2 -2,-0.2 0.938 109.9 52.4 -62.6 -49.7 -65.7 69.5 94.4 112 113 A E H 3<5S+ 0 0 133 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.824 108.6 52.8 -53.1 -37.1 -63.0 67.4 96.0 113 114 A A T 3<5S- 0 0 16 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.418 138.2 -78.9 -86.8 4.3 -64.8 68.0 99.3 114 115 A G T < 5S+ 0 0 23 -3,-1.7 -17,-0.2 1,-0.3 -3,-0.2 0.572 78.5 142.0 124.3 12.1 -68.1 66.8 97.8 115 116 A A < - 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0 0 4 0, 0.0 -30,-2.5 0, 0.0 2,-0.5 -0.450 39.5-144.9 -69.8 148.7 -76.5 67.4 134.1 364 98 B I E -n 333 0E 0 17,-0.3 19,-2.2 -32,-0.2 20,-1.7 -0.954 6.5-157.6-117.2 124.7 -72.9 67.7 133.0 365 99 B S E -no 334 384E 0 -32,-2.5 -30,-2.3 -2,-0.5 2,-0.5 -0.889 13.4-139.0 -95.4 144.6 -70.0 67.1 135.2 366 100 B I E -no 335 385E 0 18,-2.9 20,-2.9 -2,-0.4 2,-0.7 -0.925 8.3-144.9-102.2 124.1 -66.6 68.7 134.3 367 101 B D E +no 336 386E 39 -32,-2.3 -30,-0.7 -2,-0.5 2,-0.3 -0.780 51.1 114.2 -88.7 108.1 -63.5 66.5 134.9 368 102 B T - 0 0 1 18,-1.3 21,-0.1 -2,-0.7 -2,-0.1 -0.925 50.9-156.4-169.3 149.8 -60.7 68.9 136.0 369 103 B Y S S+ 0 0 78 -2,-0.3 2,-0.5 18,-0.2 25,-0.3 0.261 71.9 96.4-112.4 6.5 -58.5 69.5 139.0 370 104 B K > - 0 0 30 1,-0.1 4,-2.0 23,-0.1 5,-0.1 -0.871 68.1-144.6-103.1 126.1 -57.7 73.1 138.0 371 105 B A H > S+ 0 0 11 -2,-0.5 4,-2.1 1,-0.2 -1,-0.1 0.824 98.1 53.0 -55.2 -42.2 -59.8 75.9 139.5 372 106 B E H > S+ 0 0 79 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.902 107.7 49.8 -69.2 -41.2 -59.8 78.1 136.4 373 107 B V H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.934 111.2 51.2 -57.4 -47.8 -61.0 75.3 134.1 374 108 B A H X S+ 0 0 0 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.887 107.5 52.2 -53.9 -48.9 -63.9 74.5 136.6 375 109 B K H X S+ 0 0 79 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.930 113.4 43.0 -56.7 -49.6 -65.0 78.2 136.8 376 110 B Q H X S+ 0 0 63 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.885 111.2 54.4 -63.8 -42.7 -65.3 78.5 132.9 377 111 B A H X>S+ 0 0 0 -4,-2.4 5,-2.8 2,-0.2 4,-0.8 0.861 107.6 50.7 -60.0 -37.8 -66.9 75.1 132.5 378 112 B I H <5S+ 0 0 19 -4,-1.8 3,-0.5 3,-0.2 -2,-0.2 0.916 111.2 47.9 -66.7 -46.1 -69.7 76.1 135.0 379 113 B E H <5S+ 0 0 130 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.852 109.7 53.5 -56.5 -42.5 -70.2 79.4 133.1 380 114 B A H <5S- 0 0 14 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.680 136.2 -85.8 -71.4 -18.9 -70.4 77.4 129.9 381 115 B G T <5S+ 0 0 21 -4,-0.8 -17,-0.3 -3,-0.5 -3,-0.2 0.464 75.2 143.5 133.3 0.8 -73.1 75.2 131.5 382 116 B A < - 0 0 4 -5,-2.8 -1,-0.3 1,-0.1 -17,-0.2 -0.457 28.2-165.8 -66.6 141.2 -71.6 72.3 133.7 383 117 B H + 0 0 15 -19,-2.2 2,-0.3 -2,-0.2 -18,-0.2 0.584 67.2 40.2-101.0 -15.3 -73.5 71.4 136.9 384 118 B I E -o 365 0E 2 -20,-1.7 -18,-2.9 22,-0.2 2,-0.5 -0.982 66.2-138.4-138.9 143.4 -70.9 69.2 138.7 385 119 B I E -op 366 408E 0 22,-2.0 24,-3.3 -2,-0.3 2,-0.7 -0.924 12.2-163.3-102.4 130.2 -67.1 69.3 139.3 386 120 B N E -op 367 409E 5 -20,-2.9 -18,-1.3 -2,-0.5 2,-0.8 -0.856 13.1-173.2-114.7 89.6 -65.4 66.0 139.1 387 121 B D E > - p 0 410E 0 22,-2.0 24,-2.0 -2,-0.7 3,-1.0 -0.793 19.9-170.5 -96.7 112.0 -62.0 66.4 140.7 388 122 B I T 3 S+ 0 0 38 -2,-0.8 -1,-0.1 1,-0.2 -19,-0.1 0.628 91.7 49.7 -69.2 -15.6 -59.4 63.6 140.5 389 123 B W T > S- 0 0 76 -21,-0.1 3,-1.7 5,-0.1 -1,-0.2 0.354 105.5-127.8-102.7 7.9 -57.1 65.4 143.0 390 124 B G T < - 0 0 0 -3,-1.0 46,-0.1 1,-0.3 47,-0.1 0.848 68.3 -53.4 54.4 43.0 -59.9 66.0 145.5 391 125 B A T 3 S+ 0 0 0 3,-0.1 -1,-0.3 45,-0.1 7,-0.2 0.619 121.4 104.9 68.8 15.1 -59.2 69.7 145.9 392 126 B K S < S+ 0 0 69 -3,-1.7 -2,-0.1 2,-0.1 -1,-0.1 0.701 72.2 51.3 -99.3 -25.1 -55.5 69.0 146.7 393 127 B A S S+ 0 0 46 1,-0.3 3,-0.1 -24,-0.1 -23,-0.1 0.918 134.6 8.6 -76.8 -46.0 -53.8 70.0 143.4 394 128 B E > - 0 0 59 -25,-0.3 3,-2.1 1,-0.1 4,-0.3 -0.788 65.6-170.2-134.5 92.9 -55.6 73.3 143.5 395 129 B P T >> S+ 0 0 49 0, 0.0 3,-1.7 0, 0.0 4,-0.6 0.746 82.2 76.4 -50.8 -22.6 -57.5 74.1 146.7 396 130 B K H >> S+ 0 0 111 1,-0.3 4,-1.6 2,-0.2 3,-0.9 0.781 78.9 71.0 -60.3 -30.7 -59.0 77.1 144.9 397 131 B I H <> S+ 0 0 0 -3,-2.1 4,-2.0 1,-0.3 -1,-0.3 0.751 90.6 59.7 -59.3 -27.9 -61.3 74.7 143.0 398 132 B A H <> S+ 0 0 0 -3,-1.7 4,-2.7 -4,-0.3 -1,-0.3 0.865 104.3 50.6 -65.0 -35.2 -63.1 74.2 146.4 399 133 B E H S+ 0 0 1 -4,-2.0 4,-2.0 1,-0.2 5,-1.3 0.964 111.3 47.4 -56.0 -58.9 -67.4 74.9 144.1 402 136 B A H <5S+ 0 0 27 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.851 112.7 50.4 -45.5 -47.1 -68.7 77.0 147.1 403 137 B H H <5S+ 0 0 138 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.923 116.1 36.8 -69.9 -48.5 -69.4 80.0 145.0 404 138 B Y H <5S- 0 0 58 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.666 102.5-132.2 -75.3 -14.4 -71.4 78.4 142.3 405 139 B D T <5 + 0 0 81 -4,-2.0 -121,-0.2 -5,-0.3 -3,-0.2 0.898 53.0 151.6 65.6 42.4 -73.0 76.0 144.9 406 140 B V < - 0 0 15 -5,-1.3 -1,-0.2 -6,-0.2 -22,-0.2 -0.703 53.6-100.4-104.3 151.5 -72.4 73.0 142.7 407 141 B P - 0 0 1 0, 0.0 -22,-2.0 0, 0.0 2,-0.4 -0.501 39.4-158.9 -66.4 140.8 -71.8 69.3 143.8 408 142 B I E -pq 385 447E 1 38,-2.7 40,-1.9 -24,-0.2 2,-0.6 -0.998 9.5-141.6-127.0 131.1 -68.1 68.5 143.7 409 143 B I E -pq 386 448E 1 -24,-3.3 -22,-2.0 -2,-0.4 2,-0.8 -0.856 11.9-158.5 -93.8 121.3 -66.7 64.9 143.5 410 144 B L E -pq 387 449E 0 38,-3.2 40,-1.3 -2,-0.6 2,-0.3 -0.877 13.3-161.5-101.7 101.3 -63.6 64.4 145.7 411 145 B M E - q 0 450E 8 -24,-2.0 2,-0.3 -2,-0.8 38,-0.0 -0.653 22.0-110.7 -87.4 144.2 -61.7 61.4 144.4 412 146 B H + 0 0 2 38,-2.5 2,-0.3 -2,-0.3 43,-0.1 -0.568 54.6 144.7 -69.3 133.4 -59.1 59.5 146.4 413 147 B N + 0 0 14 -2,-0.3 2,-0.3 -24,-0.1 43,-0.1 -0.972 17.8 173.4-162.5 156.1 -55.6 60.1 144.9 414 148 B R - 0 0 43 -2,-0.3 42,-0.0 1,-0.0 -2,-0.0 -0.978 39.3-113.9-164.1 171.3 -52.0 60.4 146.2 415 149 B D S S+ 0 0 144 -2,-0.3 2,-0.3 3,-0.1 41,-0.0 0.221 94.4 37.3-101.0 18.2 -48.4 60.6 145.0 416 150 B N - 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0 0 7 -5,-2.5 -1,-0.3 -8,-0.1 2,-0.2 -0.618 40.3-125.6 -67.0 129.3 -68.8 73.8 150.4 443 177 B R > - 0 0 105 -2,-0.4 3,-2.5 1,-0.1 4,-0.1 -0.514 14.8-115.3 -80.6 146.4 -72.0 72.4 152.0 444 178 B D G > S+ 0 0 67 1,-0.3 3,-2.0 -2,-0.2 -1,-0.1 0.830 114.0 62.1 -41.4 -44.8 -72.4 68.8 153.0 445 179 B E G 3 S+ 0 0 74 1,-0.3 -1,-0.3 32,-0.1 -163,-0.2 0.574 102.7 53.6 -69.1 -8.0 -75.1 68.3 150.5 446 180 B N G < S+ 0 0 4 -3,-2.5 -38,-2.7 -39,-0.1 2,-0.5 0.169 85.0 101.9-109.6 9.8 -72.6 69.1 147.7 447 181 B I E < +q 408 0E 0 -3,-2.0 2,-0.4 -40,-0.2 -38,-0.2 -0.874 41.4 174.9-100.7 127.2 -69.9 66.6 148.7 448 182 B I E -q 409 0E 2 -40,-1.9 -38,-3.2 -2,-0.5 2,-0.2 -0.997 15.6-151.4-122.8 132.0 -69.5 63.3 146.7 449 183 B L E -qr 410 479E 0 29,-3.3 31,-2.9 -2,-0.4 -38,-0.2 -0.710 9.7-171.0-100.6 164.2 -66.6 60.9 147.5 450 184 B D E -q 411 0E 8 -40,-1.3 -38,-2.5 -2,-0.2 31,-0.1 -0.978 24.3-139.4-153.1 129.5 -64.8 58.4 145.1 451 185 B P - 0 0 0 0, 0.0 4,-0.2 0, 0.0 -40,-0.1 0.512 39.1-127.3 -76.0 0.6 -62.3 55.8 146.2 452 186 B G > - 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0 0 0 0, 0.0 -29,-3.3 0, 0.0 2,-0.4 -0.448 40.4-144.5 -64.1 150.8 -72.6 59.7 148.6 479 213 B V B -r 449 0E 3 36,-0.3 38,-2.2 -31,-0.2 39,-1.7 -0.972 7.6-156.9-123.8 130.3 -69.9 57.7 146.8 480 214 B L E -s 518 0E 0 -31,-2.9 2,-0.5 -2,-0.4 39,-0.2 -0.871 11.2-149.5-102.0 139.7 -69.3 57.4 143.1 481 215 B L E -s 519 0E 2 37,-2.8 39,-2.9 -2,-0.4 2,-0.5 -0.929 13.6-178.1-114.0 123.6 -67.5 54.4 141.7 482 216 B G E +s 520 0E 4 -2,-0.5 -29,-0.2 37,-0.2 39,-0.1 -0.920 33.2 126.5-117.8 106.8 -65.4 54.5 138.6 483 217 B T > + 0 0 2 37,-0.6 3,-2.3 -2,-0.5 6,-0.2 0.446 28.1 147.2-130.3 -9.7 -63.9 51.2 137.5 484 218 B S T 3 S- 0 0 7 36,-0.9 17,-0.1 1,-0.3 37,-0.0 -0.027 80.3 -20.6 -50.2 120.7 -65.0 51.1 133.8 485 219 B R T 3 S+ 0 0 80 15,-0.5 -1,-0.3 1,-0.2 16,-0.1 0.651 95.2 165.6 56.1 21.6 -62.5 49.3 131.6 486 220 B K X> - 0 0 41 -3,-2.3 3,-1.6 14,-0.1 4,-1.2 -0.310 50.3-109.4 -75.0 153.2 -59.7 49.8 134.0 487 221 B S H 3> S+ 0 0 90 1,-0.3 4,-1.7 2,-0.2 5,-0.1 0.664 111.6 63.4 -45.1 -34.4 -56.4 48.1 134.0 488 222 B F H 3> S+ 0 0 7 2,-0.2 4,-1.3 1,-0.2 -1,-0.3 0.761 101.0 52.9 -73.3 -23.1 -57.0 45.9 137.2 489 223 B I H <> S+ 0 0 7 -3,-1.6 4,-3.0 -6,-0.2 5,-0.4 0.881 108.8 51.3 -70.0 -45.2 -59.9 44.1 135.3 490 224 B G H X S+ 0 0 7 -4,-1.2 4,-2.1 1,-0.2 5,-0.5 0.868 108.7 50.8 -57.9 -37.3 -57.4 43.4 132.5 491 225 B H H < S+ 0 0 103 -4,-1.7 -1,-0.2 2,-0.2 -2,-0.2 0.875 114.6 42.6 -71.4 -35.5 -54.9 42.0 135.0 492 226 B V H < S+ 0 0 82 -4,-1.3 -2,-0.2 1,-0.1 -1,-0.2 0.943 128.6 27.6 -72.2 -49.4 -57.5 39.7 136.6 493 227 B L H < S- 0 0 82 -4,-3.0 -3,-0.2 2,-0.1 -2,-0.2 0.699 96.8-130.9 -88.7 -21.3 -59.1 38.5 133.3 494 228 B D < + 0 0 144 -4,-2.1 -3,-0.2 -5,-0.4 -4,-0.1 0.953 59.8 137.7 62.9 55.6 -56.1 38.9 131.0 495 229 B L - 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