==== 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 01-JUL-04 1TWS . COMPND 2 MOLECULE: DHPS, DIHYDROPTEROATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR K.BABAOGLU,J.QI,R.E.LEE,S.W.WHITE . 540 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23499.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 381 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 12.2 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 . 39 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 192 35.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.6 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 6 0 0 0 2 0 2 2 0 4 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 5 6 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 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 0 202 0, 0.0 2,-0.4 0, 0.0 15,-0.1 0.000 360.0 360.0 360.0 -82.8 -89.4 69.3 76.6 2 3 A W - 0 0 33 1,-0.1 14,-0.1 2,-0.0 13,-0.1 -0.797 360.0-158.9 -92.6 135.7 -85.8 68.5 77.8 3 4 A D S S+ 0 0 150 -2,-0.4 2,-0.3 12,-0.1 -1,-0.1 0.210 72.8 45.3-103.1 15.7 -84.3 65.3 76.4 4 5 A Y S S- 0 0 33 174,-0.0 11,-0.4 3,-0.0 2,-0.3 -0.963 74.9-127.2-145.3 161.3 -81.8 64.8 79.1 5 6 A D - 0 0 68 -2,-0.3 2,-0.6 9,-0.1 9,-0.2 -0.737 34.8-104.2-101.2 158.3 -81.7 64.9 83.0 6 7 A L E -A 13 0A 1 7,-2.8 7,-2.6 -2,-0.3 2,-0.5 -0.778 37.3-143.7 -86.4 121.6 -79.2 66.9 84.9 7 8 A R E +A 12 0A 123 -2,-0.6 5,-0.2 5,-0.2 3,-0.1 -0.746 26.3 170.5 -93.9 129.3 -76.7 64.5 86.3 8 9 A C E > -A 11 0A 4 3,-2.4 3,-1.5 -2,-0.5 2,-0.3 -0.240 52.0 -93.1-138.9 47.2 -75.3 65.2 89.7 9 10 A G T 3 S- 0 0 55 1,-0.3 -1,-0.3 107,-0.1 107,-0.0 -0.618 111.2 -0.9 77.4-126.3 -73.2 62.3 91.1 10 11 A E T 3 S+ 0 0 119 -2,-0.3 -1,-0.3 -3,-0.1 2,-0.3 0.645 130.2 75.2 -72.0 -1.1 -75.5 60.1 93.1 11 12 A Y E < -A 8 0A 34 -3,-1.5 -3,-2.4 84,-0.0 2,-0.4 -0.782 60.6-163.1-108.9 154.7 -78.4 62.5 92.4 12 13 A T E -A 7 0A 72 -2,-0.3 2,-0.6 -5,-0.2 -5,-0.2 -0.997 4.5-158.2-128.7 130.3 -80.5 63.1 89.2 13 14 A L E -A 6 0A 13 -7,-2.6 -7,-2.8 -2,-0.4 2,-0.3 -0.921 9.7-148.8-107.3 115.7 -82.6 66.1 88.6 14 15 A N - 0 0 43 -2,-0.6 4,-0.4 -9,-0.2 -9,-0.1 -0.673 3.5-161.0 -78.5 135.8 -85.5 65.7 86.0 15 16 A L S S+ 0 0 3 -11,-0.4 -1,-0.1 -2,-0.3 5,-0.1 0.505 84.5 50.1 -96.7 -8.7 -86.1 69.0 84.1 16 17 A N S S+ 0 0 50 -14,-0.1 -1,-0.1 -15,-0.1 3,-0.1 0.658 96.6 65.3-100.3 -22.5 -89.6 68.1 82.9 17 18 A E S S- 0 0 111 1,-0.2 2,-0.3 0, 0.0 -2,-0.1 0.944 113.1 -23.6 -69.3 -48.6 -91.4 66.9 86.1 18 19 A K S S- 0 0 78 -4,-0.4 2,-0.3 232,-0.1 -1,-0.2 -0.977 73.0 -79.0-163.1 153.1 -91.4 70.1 88.1 19 20 A T - 0 0 2 -2,-0.3 2,-0.4 245,-0.2 232,-0.2 -0.590 55.6-125.2 -64.1 127.0 -89.8 73.5 88.7 20 21 A L E -b 251 0B 3 230,-2.6 232,-2.2 -2,-0.3 2,-0.7 -0.658 16.9-141.0 -88.4 131.1 -86.7 72.7 90.7 21 22 A I E -b 252 0B 3 -2,-0.4 36,-3.0 34,-0.3 37,-1.6 -0.815 11.8-166.0 -98.4 118.5 -86.4 74.5 94.0 22 23 A M E -bc 253 58B 1 230,-3.2 232,-2.5 -2,-0.7 2,-0.4 -0.889 13.1-150.6-104.6 113.0 -82.9 75.7 95.0 23 24 A G E -bc 254 59B 0 35,-2.7 37,-2.9 -2,-0.7 2,-0.5 -0.673 13.8-127.0 -88.3 136.2 -82.8 76.7 98.7 24 25 A I E - c 0 60B 3 230,-2.0 2,-0.6 -2,-0.4 37,-0.2 -0.690 23.2-175.7 -89.8 124.8 -80.4 79.4 99.7 25 26 A L E - c 0 61B 2 35,-2.9 37,-1.9 -2,-0.5 2,-0.5 -0.940 2.9-173.8-118.9 105.5 -77.9 78.8 102.5 26 27 A N E - c 0 62B 49 -2,-0.6 2,-0.2 35,-0.2 37,-0.1 -0.881 30.8-113.8 -93.6 132.6 -75.8 81.8 103.5 27 28 A V - 0 0 18 35,-1.9 14,-0.1 -2,-0.5 13,-0.0 -0.436 14.8-150.1 -60.4 132.3 -73.0 81.1 106.1 28 29 A T - 0 0 103 12,-0.3 15,-0.1 -2,-0.2 16,-0.1 -0.922 27.8-143.5 -97.9 98.2 -73.4 82.7 109.5 29 30 A P - 0 0 51 0, 0.0 2,-0.4 0, 0.0 5,-0.1 -0.391 4.3-127.8 -68.9 138.7 -69.7 83.1 110.4 30 31 A D > - 0 0 38 -2,-0.1 3,-0.9 3,-0.0 2,-0.1 -0.704 21.0-127.5 -75.4 134.4 -68.6 82.6 114.0 31 32 A S T 3 S+ 0 0 98 -2,-0.4 3,-0.1 1,-0.2 -1,-0.0 -0.394 96.4 37.0 -65.9 159.3 -66.5 85.5 115.2 32 33 A F T 3 S+ 0 0 224 1,-0.1 2,-0.3 -2,-0.1 -1,-0.2 0.183 110.0 72.8 77.8 -18.4 -63.2 84.1 116.7 33 34 A S < - 0 0 28 -3,-0.9 3,-0.1 1,-0.1 -1,-0.1 -0.937 66.0-147.2-127.2 155.5 -62.9 81.3 114.0 34 35 A D S S- 0 0 91 1,-0.3 2,-0.2 -2,-0.3 -1,-0.1 0.421 77.7 -57.7 -90.5 -4.3 -62.0 81.2 110.3 35 36 A G S S+ 0 0 24 46,-0.1 -1,-0.3 47,-0.0 46,-0.2 -0.672 102.1 71.8 146.3 163.6 -64.4 78.2 109.9 36 37 A G + 0 0 11 45,-0.3 271,-2.8 1,-0.2 272,-0.3 0.491 61.9 149.8 82.8 8.8 -65.5 74.7 110.8 37 38 A S B > -J 306 0C 21 269,-0.3 4,-2.5 270,-0.1 5,-0.3 -0.304 55.6-117.3 -70.0 156.6 -66.9 75.7 114.3 38 39 A Y H > S+ 0 0 7 267,-2.9 4,-2.7 2,-0.2 5,-0.3 0.924 110.3 46.8 -60.7 -51.3 -69.8 73.9 115.9 39 40 A N H > S+ 0 0 94 266,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.940 116.9 43.4 -62.4 -44.9 -72.2 76.8 116.0 40 41 A E H > S+ 0 0 3 2,-0.2 4,-1.6 1,-0.2 -12,-0.3 0.912 119.5 40.7 -64.9 -47.8 -71.6 77.9 112.5 41 42 A V H X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.883 114.8 51.0 -73.1 -38.0 -71.6 74.4 110.9 42 43 A D H X S+ 0 0 17 -4,-2.7 4,-2.4 -5,-0.3 -1,-0.2 0.818 107.7 53.5 -68.1 -32.3 -74.6 73.1 112.9 43 44 A A H X S+ 0 0 28 -4,-1.6 4,-2.4 -5,-0.3 -2,-0.2 0.947 110.2 48.5 -67.4 -45.9 -76.6 76.2 112.0 44 45 A A H X S+ 0 0 7 -4,-1.6 4,-2.7 1,-0.2 -2,-0.2 0.907 112.9 47.3 -52.8 -49.6 -75.9 75.5 108.3 45 46 A V H X S+ 0 0 3 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.921 112.3 48.7 -64.8 -43.8 -76.9 71.8 108.7 46 47 A R H X S+ 0 0 144 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.914 112.9 48.6 -62.1 -44.2 -80.1 72.6 110.6 47 48 A H H X S+ 0 0 65 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.941 110.3 50.5 -62.2 -43.1 -81.1 75.2 108.0 48 49 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.861 110.3 51.1 -66.2 -33.5 -80.4 72.7 105.1 49 50 A K H X S+ 0 0 79 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.888 109.0 49.8 -68.6 -42.9 -82.5 70.1 106.9 50 51 A E H X S+ 0 0 120 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.969 111.4 49.1 -60.0 -46.4 -85.4 72.6 107.3 51 52 A M H <>S+ 0 0 5 -4,-2.6 5,-2.5 1,-0.2 4,-0.4 0.931 111.1 50.5 -63.1 -39.6 -85.2 73.5 103.6 52 53 A R H ><5S+ 0 0 86 -4,-2.4 3,-1.9 -5,-0.2 -1,-0.2 0.973 109.6 49.7 -56.6 -52.4 -85.1 69.8 102.6 53 54 A D H 3<5S+ 0 0 107 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.786 110.5 52.4 -59.4 -27.6 -88.2 69.1 104.8 54 55 A E T 3<5S- 0 0 67 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.414 131.3 -82.6 -90.4 -2.4 -90.0 72.1 103.1 55 56 A G T < 5S+ 0 0 24 -3,-1.9 -34,-0.3 -4,-0.4 -3,-0.2 0.590 70.0 153.4 114.1 12.0 -89.4 71.0 99.5 56 57 A A < - 0 0 5 -5,-2.5 -1,-0.2 -6,-0.2 -34,-0.2 -0.480 22.7-171.3 -74.3 142.5 -85.9 72.1 98.4 57 58 A H S S+ 0 0 38 -36,-3.0 2,-0.3 1,-0.3 -35,-0.2 0.539 75.1 26.1-103.4 -18.8 -84.3 70.0 95.6 58 59 A I E -c 22 0B 1 -37,-1.6 -35,-2.7 37,-0.1 2,-0.5 -0.988 69.6-141.9-141.0 147.6 -80.9 71.6 95.8 59 60 A I E -cd 23 97B 0 37,-2.4 39,-2.4 -2,-0.3 2,-0.6 -0.971 15.9-153.6-112.2 123.5 -79.0 73.3 98.6 60 61 A D E -cd 24 98B 1 -37,-2.9 -35,-2.9 -2,-0.5 2,-0.5 -0.871 10.4-161.3-102.0 118.3 -77.0 76.4 97.5 61 62 A I E -cd 25 99B 0 37,-3.3 39,-2.9 -2,-0.6 2,-0.4 -0.902 8.9-177.0-110.7 128.7 -74.0 77.1 99.8 62 63 A G E -c 26 0B 0 -37,-1.9 -35,-1.9 -2,-0.5 39,-0.1 -0.974 9.6-157.1-128.9 127.9 -72.3 80.5 99.9 63 64 A G - 0 0 4 37,-0.5 3,-0.5 -2,-0.4 -36,-0.1 0.009 46.9 -78.0 -78.6-161.7 -69.3 81.8 101.8 64 65 A E S S+ 0 0 56 1,-0.2 7,-2.1 5,-0.1 6,-0.1 0.782 119.7 64.2 -76.9 -30.4 -68.4 85.3 102.6 65 66 A S S S+ 0 0 2 5,-0.2 -1,-0.2 4,-0.1 2,-0.1 0.719 99.1 61.3 -67.4 -27.4 -67.0 86.4 99.3 66 67 A T S >> S- 0 0 2 -3,-0.5 4,-1.6 1,-0.2 3,-0.8 -0.380 90.8 -16.5 -94.5 171.5 -70.3 86.0 97.5 67 68 A R T 34 S+ 0 0 13 1,-0.3 -1,-0.2 2,-0.2 -2,-0.1 -0.156 111.9 20.8 -43.9 142.8 -73.7 87.6 97.9 68 69 A P T 34 S+ 0 0 100 0, 0.0 -1,-0.3 0, 0.0 -4,-0.1 -0.993 134.1 29.4 -89.8 -4.3 -75.2 89.2 99.8 69 70 A G T <4 - 0 0 60 -3,-0.8 -2,-0.2 -5,-0.1 -4,-0.1 0.801 69.1-161.3 -84.8 -36.7 -72.1 90.4 101.6 70 71 A F < - 0 0 107 -4,-1.6 -5,-0.2 1,-0.2 2,-0.2 0.846 20.8-174.1 51.7 40.5 -69.2 90.5 99.0 71 72 A A - 0 0 41 -7,-2.1 2,-0.9 -5,-0.4 -1,-0.2 -0.437 31.0-118.7 -63.1 127.7 -66.5 90.5 101.8 72 73 A K + 0 0 213 -2,-0.2 2,-0.3 -8,-0.0 -1,-0.1 -0.620 56.4 156.2 -68.1 106.8 -63.0 90.9 100.3 73 74 A V - 0 0 19 -2,-0.9 -8,-0.0 -8,-0.0 -3,-0.0 -0.996 43.9-109.9-140.2 143.6 -61.5 87.6 101.5 74 75 A S > - 0 0 56 -2,-0.3 4,-2.4 1,-0.1 3,-0.3 -0.280 28.9-118.9 -68.8 155.6 -58.6 85.4 100.4 75 76 A V H > S+ 0 0 47 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.910 115.3 57.5 -62.5 -39.5 -59.4 82.1 98.7 76 77 A E H > S+ 0 0 117 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.832 110.7 43.1 -61.4 -34.9 -57.5 80.3 101.5 77 78 A E H >> S+ 0 0 88 -3,-0.3 4,-0.9 2,-0.2 3,-0.6 0.919 110.7 54.6 -71.1 -48.5 -59.9 81.9 104.1 78 79 A E H 3X S+ 0 0 2 -4,-2.4 4,-1.9 1,-0.2 5,-0.2 0.772 107.4 52.9 -57.6 -28.3 -63.0 81.3 102.0 79 80 A I H 3X S+ 0 0 24 -4,-1.8 4,-1.6 2,-0.2 -1,-0.2 0.789 100.6 58.0 -81.4 -33.4 -62.1 77.5 101.9 80 81 A K H << S+ 0 0 100 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.756 115.5 39.6 -62.8 -24.3 -61.8 77.1 105.7 81 82 A R H X S+ 0 0 19 -4,-0.9 4,-0.9 -46,-0.2 -45,-0.3 0.873 120.4 38.4 -91.3 -48.1 -65.4 78.4 105.9 82 83 A V H X S+ 0 0 1 -4,-1.9 4,-3.0 2,-0.2 5,-0.2 0.883 107.1 60.9 -80.4 -41.6 -67.1 76.7 103.0 83 84 A V H X S+ 0 0 26 -4,-1.6 4,-3.1 1,-0.2 5,-0.2 0.950 105.2 47.5 -56.7 -51.4 -65.5 73.2 103.0 84 85 A P H > S+ 0 0 27 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.881 113.2 50.6 -57.8 -36.3 -66.6 72.3 106.5 85 86 A M H X S+ 0 0 0 -4,-0.9 4,-2.3 2,-0.2 5,-0.3 0.923 111.7 46.0 -67.0 -47.4 -70.1 73.4 105.6 86 87 A I H X S+ 0 0 0 -4,-3.0 4,-2.3 2,-0.2 5,-0.3 0.928 111.9 51.9 -61.4 -42.3 -70.1 71.4 102.4 87 88 A Q H X S+ 0 0 94 -4,-3.1 4,-1.7 -5,-0.2 -2,-0.2 0.941 114.4 41.4 -59.6 -50.3 -68.8 68.3 104.2 88 89 A A H X S+ 0 0 9 -4,-2.0 4,-1.9 -5,-0.2 5,-0.2 0.912 116.6 47.1 -64.7 -46.3 -71.4 68.3 106.9 89 90 A V H X S+ 0 0 0 -4,-2.3 4,-3.0 -5,-0.2 -2,-0.2 0.953 111.3 51.0 -64.4 -44.9 -74.4 69.2 104.8 90 91 A S H < S+ 0 0 30 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.859 114.4 43.9 -62.8 -38.9 -73.6 66.6 102.1 91 92 A K H < S+ 0 0 172 -4,-1.7 -1,-0.2 -5,-0.3 -2,-0.2 0.833 123.7 34.8 -66.9 -39.7 -73.3 63.9 104.7 92 93 A E H < S+ 0 0 50 -4,-1.9 2,-0.5 1,-0.2 -2,-0.2 0.661 116.1 53.2 -96.3 -17.5 -76.4 64.8 106.7 93 94 A V S < S- 0 0 1 -4,-3.0 2,-1.7 -5,-0.2 -1,-0.2 -0.974 71.3-146.1-128.6 114.2 -78.7 66.1 103.8 94 95 A K + 0 0 120 -2,-0.5 -4,-0.1 -3,-0.1 -3,-0.1 -0.499 64.7 94.6 -82.7 74.3 -79.4 63.8 100.8 95 96 A L S S- 0 0 29 -2,-1.7 -37,-0.1 -5,-0.1 -2,-0.1 -0.980 82.1 -89.3-154.1 150.0 -79.7 66.5 98.1 96 97 A P - 0 0 2 0, 0.0 -37,-2.4 0, 0.0 2,-0.5 -0.295 40.4-140.2 -64.9 151.1 -77.2 67.9 95.6 97 98 A I E -d 59 0B 0 17,-0.3 19,-3.1 -39,-0.2 20,-1.4 -0.943 8.7-157.2-117.6 128.2 -75.3 70.9 96.7 98 99 A S E -de 60 117B 0 -39,-2.4 -37,-3.3 -2,-0.5 2,-0.5 -0.886 13.2-140.5 -98.7 143.4 -74.4 73.9 94.6 99 100 A I E -de 61 118B 1 18,-2.6 20,-2.9 -2,-0.4 2,-1.3 -0.930 9.4-144.9-102.5 121.4 -71.4 76.1 95.6 100 101 A D E + e 0 119B 1 -39,-2.9 -37,-0.5 -2,-0.5 2,-0.3 -0.677 52.0 119.2 -89.6 86.7 -72.0 79.8 95.1 101 102 A T - 0 0 0 -2,-1.3 21,-0.1 18,-1.3 -2,-0.1 -0.997 53.3-158.8-147.7 151.4 -68.6 81.1 94.0 102 103 A Y S S+ 0 0 53 -2,-0.3 2,-0.5 18,-0.2 28,-0.2 0.340 72.3 98.7-104.8 5.6 -66.9 82.9 91.1 103 104 A K > - 0 0 15 1,-0.1 4,-2.4 27,-0.1 5,-0.2 -0.819 65.3-148.0-102.1 127.2 -63.4 81.6 92.2 104 105 A A H > S+ 0 0 8 -2,-0.5 4,-2.6 1,-0.2 -1,-0.1 0.885 97.5 47.1 -62.0 -41.6 -62.0 78.5 90.5 105 106 A E H > S+ 0 0 71 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.847 111.2 52.0 -72.1 -32.3 -60.1 77.2 93.5 106 107 A V H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.921 111.6 48.2 -67.5 -40.6 -63.1 77.6 95.8 107 108 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.951 111.4 49.9 -59.9 -50.0 -65.1 75.7 93.2 108 109 A K H X S+ 0 0 79 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.958 114.0 43.2 -59.9 -53.3 -62.5 72.9 93.0 109 110 A Q H X S+ 0 0 59 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.881 112.4 54.8 -52.5 -41.7 -62.2 72.4 96.8 110 111 A A H <>S+ 0 0 0 -4,-2.3 5,-3.1 1,-0.2 -2,-0.2 0.909 109.2 47.1 -64.4 -40.5 -66.0 72.6 97.2 111 112 A I H ><5S+ 0 0 21 -4,-2.4 3,-1.2 3,-0.2 -1,-0.2 0.888 111.2 51.0 -67.2 -38.4 -66.6 69.8 94.7 112 113 A E H 3<5S+ 0 0 117 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.763 108.4 52.7 -67.1 -28.6 -63.9 67.7 96.3 113 114 A A T 3<5S- 0 0 18 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.360 139.1 -79.5 -88.5 -0.7 -65.6 68.2 99.7 114 115 A G T < 5S+ 0 0 23 -3,-1.2 -17,-0.3 1,-0.3 -3,-0.2 0.397 79.7 143.2 124.8 -2.3 -68.8 67.0 98.1 115 116 A A < - 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0 0 66 -25,-0.2 3,-2.6 1,-0.1 4,-0.3 -0.645 67.2-169.4-142.1 85.6 -62.1 83.6 86.7 128 129 A P T >> S+ 0 0 67 0, 0.0 3,-1.2 0, 0.0 4,-0.6 0.682 81.1 75.0 -46.9 -30.2 -62.3 81.6 83.4 129 130 A K H 3> S+ 0 0 138 1,-0.2 4,-2.5 2,-0.2 3,-0.2 0.695 79.1 75.7 -54.9 -19.0 -60.5 78.6 85.1 130 131 A I H <> S+ 0 0 0 -3,-2.6 4,-3.0 1,-0.3 -1,-0.2 0.916 92.5 52.3 -64.3 -36.0 -63.8 77.9 86.9 131 132 A A H <> S+ 0 0 0 -3,-1.2 4,-2.3 -4,-0.3 -1,-0.3 0.811 106.8 51.8 -66.2 -32.8 -65.1 76.5 83.6 132 133 A E H X S+ 0 0 107 -4,-0.6 4,-2.6 -3,-0.2 -2,-0.2 0.908 109.6 50.3 -67.4 -41.1 -62.0 74.2 83.4 133 134 A V H X S+ 0 0 19 -4,-2.5 4,-2.1 1,-0.2 5,-0.3 0.970 112.1 47.2 -56.6 -53.8 -62.9 73.1 87.0 134 135 A A H X>S+ 0 0 1 -4,-3.0 5,-1.4 1,-0.2 4,-1.2 0.903 112.4 50.4 -54.6 -43.7 -66.5 72.4 85.8 135 136 A A H <5S+ 0 0 23 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.930 110.8 46.8 -64.4 -48.5 -65.2 70.6 82.7 136 137 A H H <5S+ 0 0 156 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.887 117.6 41.2 -54.7 -49.4 -62.8 68.2 84.6 137 138 A Y H <5S- 0 0 69 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.601 104.2-132.6 -83.2 -12.5 -65.3 67.2 87.3 138 139 A D T <5 + 0 0 80 -4,-1.2 -3,-0.2 -5,-0.3 -4,-0.1 0.865 53.3 147.6 65.3 39.4 -68.0 67.0 84.8 139 140 A V < - 0 0 15 -5,-1.4 -1,-0.2 -6,-0.2 -22,-0.2 -0.722 53.7 -96.0-106.1 155.6 -70.5 69.0 86.9 140 141 A P - 0 0 1 0, 0.0 -22,-2.2 0, 0.0 2,-0.4 -0.372 37.7-159.8 -59.1 139.7 -73.3 71.4 86.0 141 142 A I E -fg 118 180B 0 38,-2.8 40,-2.5 -24,-0.2 2,-0.6 -1.000 9.5-146.9-125.1 134.6 -72.4 75.1 86.0 142 143 A I E -fg 119 181B 2 -24,-2.9 -22,-2.4 -2,-0.4 2,-0.7 -0.879 12.9-158.7 -98.2 118.7 -74.8 77.9 86.3 143 144 A L E -fg 120 182B 0 38,-3.1 40,-2.0 -2,-0.6 2,-0.3 -0.882 10.6-159.4-100.1 109.6 -73.6 81.0 84.4 144 145 A M E - g 0 183B 2 -24,-2.2 2,-0.3 -2,-0.7 38,-0.0 -0.656 21.0-111.7 -92.0 144.9 -75.2 84.1 85.6 145 146 A H + 0 0 2 38,-2.6 2,-0.3 -2,-0.3 43,-0.1 -0.550 54.3 143.9 -68.4 128.7 -75.5 87.4 83.7 146 147 A N + 0 0 13 -2,-0.3 2,-0.3 -24,-0.2 43,-0.1 -0.983 21.0 176.7-159.7 155.4 -73.4 90.1 85.2 147 148 A R - 0 0 48 -2,-0.3 42,-0.0 0, 0.0 -2,-0.0 -0.959 40.0-116.3-157.1 165.6 -71.2 93.1 84.3 148 149 A D S S+ 0 0 141 -2,-0.3 2,-0.3 41,-0.0 41,-0.0 0.186 96.4 32.7 -87.6 16.0 -69.3 95.8 85.9 149 150 A N - 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