==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 14-AUG-13 4M9D . COMPND 2 MOLECULE: ADENYLOSUCCINATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR K.TAN,M.ZHOU,K.KWON,W.F.ANDERSON,A.JOACHIMIAK,CENTER FOR STR . 854 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29889.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 592 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 94 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 4 0.5 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 . 53 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 101 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 230 26.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 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 3 1 2 0 0 4 5 1 1 2 3 2 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 6 4 6 4 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 . 6 0 5 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 4 2 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 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 1 A X 0 0 104 0, 0.0 2,-0.5 0, 0.0 215,-0.1 0.000 360.0 360.0 360.0 159.2 20.0 109.1 32.5 2 2 A S + 0 0 37 213,-0.2 215,-2.2 209,-0.1 2,-0.3 -0.970 360.0 149.7-118.3 113.1 23.6 110.3 32.2 3 3 A S E -a 217 0A 0 -2,-0.5 256,-2.5 213,-0.2 257,-1.6 -0.841 20.0-178.7-145.7 103.3 26.0 107.5 31.1 4 4 A V E -ab 218 260A 12 213,-2.4 215,-3.5 -2,-0.3 2,-0.4 -0.841 14.2-158.2-115.2 136.7 28.9 108.7 29.1 5 5 A V E -ab 219 261A 0 255,-2.4 257,-3.1 -2,-0.4 2,-0.6 -0.957 5.7-155.1-112.5 135.1 31.8 106.8 27.5 6 6 A V E +ab 220 262A 0 213,-2.6 215,-1.9 -2,-0.4 2,-0.4 -0.941 23.6 177.7-107.3 118.5 35.1 108.5 26.6 7 7 A V E - b 0 263A 0 255,-2.7 257,-2.8 -2,-0.6 2,-0.4 -0.942 30.6-122.1-126.2 147.8 36.9 106.5 23.9 8 8 A G E - b 0 264A 1 -2,-0.4 217,-2.7 215,-0.3 257,-0.2 -0.705 16.2-163.2 -83.7 135.3 40.1 107.0 21.9 9 9 A T S S+ 0 0 0 255,-2.6 308,-0.2 -2,-0.4 256,-0.1 0.512 73.0 36.6 -95.9 -6.8 39.5 107.2 18.2 10 10 A Q S S- 0 0 0 254,-0.4 216,-2.2 213,-0.2 217,-0.5 0.162 120.0 -45.2-115.6-130.3 43.1 106.6 17.1 11 11 A W S S- 0 0 6 259,-0.5 261,-0.4 215,-0.2 213,-0.1 -0.282 89.9 -82.6-108.7 47.3 45.8 104.4 18.5 12 12 A G S S+ 0 0 24 211,-0.2 211,-0.3 1,-0.1 3,-0.2 0.388 110.0 91.8 86.9 -0.9 45.5 105.1 22.2 13 13 A D + 0 0 21 257,-0.3 -1,-0.1 1,-0.1 211,-0.1 -0.353 46.1 121.6-121.1 50.4 47.4 108.3 22.5 14 14 A E S S- 0 0 0 209,-0.2 315,-0.3 250,-0.1 -1,-0.1 0.566 85.7-102.0 -95.4 -8.4 44.6 110.8 22.0 15 15 A G >> + 0 0 19 -3,-0.2 3,-0.9 249,-0.1 4,-0.8 0.779 63.0 157.6 86.1 32.9 44.6 112.8 25.2 16 16 A K H >> + 0 0 22 1,-0.2 4,-2.9 2,-0.2 3,-0.7 0.857 64.9 66.5 -56.8 -37.1 41.7 110.9 26.7 17 17 A G H 3> S+ 0 0 8 1,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.835 94.0 57.0 -56.0 -39.1 42.8 111.8 30.2 18 18 A K H <> S+ 0 0 40 -3,-0.9 4,-1.1 2,-0.2 -1,-0.3 0.867 113.6 40.3 -59.0 -37.6 42.1 115.5 29.6 19 19 A I H < S+ 0 0 82 -4,-1.1 3,-1.0 -5,-0.2 4,-0.4 0.956 116.6 44.4 -69.1 -49.7 37.0 117.1 33.1 23 23 A L H >< S+ 0 0 24 -4,-3.0 3,-1.1 1,-0.2 4,-0.5 0.795 102.3 67.3 -68.0 -28.0 34.0 114.8 32.8 24 24 A S H >< S+ 0 0 0 -4,-2.5 3,-0.9 1,-0.2 -1,-0.2 0.791 84.1 74.8 -61.7 -28.2 34.8 113.0 36.1 25 25 A E T << S+ 0 0 83 -3,-1.0 -1,-0.2 -4,-0.6 -2,-0.2 0.861 107.8 30.2 -55.1 -36.3 34.1 116.2 38.0 26 26 A H T < S+ 0 0 127 -3,-1.1 -1,-0.3 -4,-0.4 2,-0.2 0.357 101.5 97.7-109.1 7.4 30.4 115.8 37.6 27 27 A A < - 0 0 3 -3,-0.9 190,-0.2 -4,-0.5 3,-0.1 -0.617 53.7-160.7 -88.1 154.5 30.2 111.9 37.5 28 28 A E S S+ 0 0 73 188,-2.7 37,-2.1 1,-0.3 2,-0.4 0.592 82.5 34.1-108.1 -19.6 29.3 109.9 40.5 29 29 A V E -cd 65 217A 5 187,-1.4 189,-2.6 35,-0.2 2,-0.4 -0.999 64.7-169.1-134.1 135.8 30.8 106.6 39.2 30 30 A V E -cd 66 218A 0 35,-2.4 37,-2.7 -2,-0.4 2,-0.4 -0.996 16.0-173.4-124.4 125.9 33.9 106.3 37.0 31 31 A A E -cd 67 219A 0 187,-2.7 189,-3.2 -2,-0.4 2,-0.3 -0.971 22.8-151.4-132.6 131.3 34.6 102.9 35.5 32 32 A R E -cd 68 220A 6 35,-2.6 37,-1.7 -2,-0.4 39,-0.2 -0.685 15.4-178.9 -83.3 149.5 37.3 101.2 33.4 33 33 A Y + 0 0 1 187,-0.6 2,-0.3 1,-0.3 208,-0.1 0.481 55.2 12.9-131.6 -7.1 36.0 98.4 31.2 34 34 A Q S S+ 0 0 5 2,-0.1 -1,-0.3 206,-0.1 38,-0.3 -0.978 90.7 36.3-161.5 168.1 38.9 96.8 29.4 35 35 A G B -j 72 0B 0 36,-0.6 38,-2.2 -2,-0.3 2,-0.1 -0.357 62.6-124.0 82.0-163.1 42.7 96.5 29.2 36 36 A G - 0 0 0 36,-0.2 38,-0.1 -2,-0.1 -2,-0.1 -0.340 65.6 -27.8-147.7-129.7 45.0 96.5 32.2 37 37 A N S S+ 0 0 15 36,-0.3 2,-0.7 1,-0.2 17,-0.1 0.273 105.8 98.4 -87.3 12.3 48.0 98.6 33.3 38 38 A N S S+ 0 0 19 15,-0.1 2,-0.3 92,-0.0 185,-0.2 -0.318 81.8 62.6 -85.0 47.8 48.8 99.3 29.7 39 39 A A + 0 0 21 -2,-0.7 2,-0.1 183,-0.1 183,-0.1 -0.923 56.1 104.5-155.1 175.3 47.0 102.6 30.3 40 40 A G - 0 0 42 -2,-0.3 2,-0.3 14,-0.1 13,-0.2 -0.388 28.7-153.9 127.1 162.6 47.1 105.8 32.2 41 41 A H - 0 0 37 11,-0.3 11,-1.4 -2,-0.1 2,-0.6 -0.923 39.1 -80.2-154.0 176.8 47.9 109.5 32.2 42 42 A T E -K 51 0C 66 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.795 42.8-160.1 -89.8 117.7 48.9 112.2 34.5 43 43 A I E -K 50 0C 3 7,-3.5 7,-2.9 -2,-0.6 2,-0.6 -0.839 7.2-150.0 -95.8 133.1 46.0 113.6 36.6 44 44 A V E +K 49 0C 40 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.929 23.5 173.3 -98.4 117.8 46.3 117.0 38.2 45 45 A F E > S-K 48 0C 63 3,-2.9 3,-1.9 -2,-0.6 -2,-0.0 -0.975 70.6 -13.6-129.3 119.8 44.1 117.1 41.4 46 46 A G T 3 S- 0 0 80 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.763 130.1 -56.1 60.8 23.3 44.2 120.0 43.7 47 47 A G T 3 S+ 0 0 66 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.314 114.9 117.8 94.4 -8.6 47.2 121.2 41.8 48 48 A V E < -K 45 0C 72 -3,-1.9 -3,-2.9 1,-0.0 2,-0.4 -0.783 61.3-131.1 -98.5 132.5 49.1 117.9 42.5 49 49 A K E -K 44 0C 157 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.674 27.0-179.9 -83.6 133.9 50.2 115.6 39.6 50 50 A Y E -K 43 0C 19 -7,-2.9 -7,-3.5 -2,-0.4 2,-0.5 -0.997 16.2-152.8-131.5 138.5 49.4 111.9 39.9 51 51 A K E +K 42 0C 54 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.951 22.7 170.7-113.4 122.4 50.2 109.1 37.5 52 52 A L + 0 0 4 -11,-1.4 -11,-0.3 -2,-0.5 5,-0.0 -0.772 19.7 178.2-123.5 167.3 47.9 106.0 37.5 53 53 A H S S+ 0 0 52 -2,-0.3 -1,-0.1 -13,-0.2 -15,-0.1 0.552 82.6 15.6-133.7 -54.3 47.4 103.0 35.2 54 54 A L S S+ 0 0 0 24,-0.1 -22,-0.1 -17,-0.1 -14,-0.1 0.790 104.0 86.5 -95.6 -36.0 44.7 100.6 36.5 55 55 A I S S- 0 0 5 1,-0.1 -24,-0.1 24,-0.1 -3,-0.1 -0.505 85.4-110.5 -75.1 130.4 42.8 102.8 38.9 56 56 A P > - 0 0 1 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.185 26.0-112.2 -61.5 156.1 40.1 105.0 37.4 57 57 A S T 3 S+ 0 0 4 1,-0.3 3,-0.5 2,-0.1 -2,-0.1 0.560 108.8 68.1 -71.8 -8.4 40.6 108.7 37.2 58 58 A G T > + 0 0 0 1,-0.2 3,-1.7 2,-0.1 6,-0.3 0.381 66.3 104.0 -87.9 4.4 37.9 109.5 39.7 59 59 A I T < + 0 0 1 -3,-1.6 36,-0.2 1,-0.3 -1,-0.2 0.792 69.3 65.5 -60.1 -26.9 39.7 107.9 42.7 60 60 A F T 3 S+ 0 0 17 -3,-0.5 2,-0.8 31,-0.1 -1,-0.3 0.680 85.1 78.2 -73.0 -18.3 40.7 111.3 44.1 61 61 A Y S X S- 0 0 33 -3,-1.7 3,-2.0 1,-0.2 -1,-0.1 -0.845 72.0-155.1 -94.3 112.8 37.1 112.3 44.9 62 62 A K T 3 S+ 0 0 69 -2,-0.8 -1,-0.2 1,-0.3 -2,-0.1 0.751 92.0 53.5 -61.5 -24.2 36.2 110.4 48.1 63 63 A E T 3 S+ 0 0 132 2,-0.1 2,-0.5 -3,-0.1 -1,-0.3 0.450 91.8 87.6 -92.1 -2.6 32.5 110.5 47.1 64 64 A K S < S- 0 0 13 -3,-2.0 2,-0.3 -6,-0.3 -35,-0.2 -0.870 73.8-134.2-104.3 128.1 32.9 109.0 43.7 65 65 A I E -c 29 0A 44 -37,-2.1 -35,-2.4 -2,-0.5 2,-0.5 -0.608 18.0-156.0 -79.0 131.6 32.8 105.2 43.2 66 66 A C E -ce 30 96A 0 29,-2.8 31,-2.9 -2,-0.3 2,-0.4 -0.951 9.5-161.1-115.5 125.6 35.6 103.9 41.0 67 67 A V E -ce 31 97A 0 -37,-2.7 -35,-2.6 -2,-0.5 2,-0.7 -0.884 20.8-163.4-115.1 131.2 35.1 100.6 39.3 68 68 A I E -ce 32 98A 0 29,-2.8 31,-2.4 -2,-0.4 34,-0.2 -0.963 37.2-145.0-101.8 110.0 37.6 98.2 37.7 69 69 A G > - 0 0 0 -37,-1.7 3,-1.3 -2,-0.7 182,-0.2 -0.044 22.5 -99.8 -76.7 176.6 35.1 96.1 35.6 70 70 A N T 3 S+ 0 0 2 180,-0.3 33,-0.4 1,-0.2 181,-0.2 0.668 113.3 71.5 -68.5 -15.7 35.1 92.4 34.7 71 71 A G T 3 S+ 0 0 6 179,-2.3 -36,-0.6 -39,-0.2 -1,-0.2 0.524 81.7 92.5 -81.7 -4.8 36.6 93.1 31.3 72 72 A L B < -j 35 0B 1 -3,-1.3 31,-1.8 178,-0.3 2,-0.5 -0.432 68.6-136.3 -88.4 160.0 40.0 94.0 32.6 73 73 A V E -l 103 0D 0 -38,-2.2 2,-0.6 29,-0.2 -36,-0.3 -0.990 30.5-156.5-111.2 120.6 43.2 91.9 33.1 74 74 A V E -l 104 0D 0 29,-3.6 31,-2.4 -2,-0.5 3,-0.1 -0.883 19.0-156.6-114.4 118.0 44.6 92.9 36.5 75 75 A D > - 0 0 13 -2,-0.6 4,-2.6 29,-0.2 5,-0.2 -0.821 13.7-158.8 -83.5 109.6 48.2 92.5 37.7 76 76 A P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.810 90.0 54.7 -64.4 -31.8 47.7 92.4 41.5 77 77 A K H > S+ 0 0 74 28,-0.3 4,-1.9 2,-0.2 5,-0.1 0.941 111.4 43.7 -63.7 -48.1 51.3 93.5 42.1 78 78 A A H > S+ 0 0 11 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.876 111.9 53.9 -65.9 -39.2 50.9 96.5 39.9 79 79 A L H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.928 109.6 47.9 -61.9 -44.7 47.5 97.3 41.5 80 80 A L H X S+ 0 0 26 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.847 107.7 55.2 -65.1 -34.6 49.1 97.3 44.9 81 81 A E H X S+ 0 0 116 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.900 110.3 46.8 -63.1 -40.0 51.9 99.5 43.8 82 82 A E H X S+ 0 0 13 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.879 111.4 51.1 -68.6 -41.1 49.4 102.0 42.6 83 83 A L H X S+ 0 0 2 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.941 112.3 45.7 -59.8 -49.1 47.4 101.7 45.9 84 84 A K H X S+ 0 0 124 -4,-2.7 4,-2.9 1,-0.2 -2,-0.2 0.898 109.1 57.0 -61.0 -40.1 50.5 102.3 48.0 85 85 A Y H < S+ 0 0 61 -4,-2.0 4,-0.5 -5,-0.2 -1,-0.2 0.914 111.7 41.9 -56.2 -46.0 51.5 105.2 45.7 86 86 A L H ><>S+ 0 0 0 -4,-2.0 5,-2.6 2,-0.2 3,-1.0 0.917 114.0 50.5 -68.4 -46.1 48.2 106.9 46.4 87 87 A H H ><5S+ 0 0 88 -4,-2.7 3,-1.6 1,-0.3 -2,-0.2 0.882 105.6 56.7 -61.5 -38.2 48.2 106.1 50.1 88 88 A D T 3<5S+ 0 0 100 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.713 108.2 49.5 -64.0 -20.2 51.7 107.5 50.5 89 89 A R T < 5S- 0 0 128 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.224 124.6-101.4-106.1 12.7 50.4 110.8 49.0 90 90 A G T < 5S+ 0 0 73 -3,-1.6 2,-0.6 1,-0.2 -3,-0.2 0.670 76.3 138.0 80.3 19.8 47.4 111.0 51.4 91 91 A V < - 0 0 18 -5,-2.6 -1,-0.2 -8,-0.1 -2,-0.2 -0.874 43.7-143.8-102.4 118.7 44.8 109.8 48.9 92 92 A S - 0 0 62 -2,-0.6 3,-0.1 -32,-0.1 -5,-0.0 -0.446 10.2-165.8 -76.6 151.4 42.2 107.3 50.3 93 93 A T > + 0 0 2 -2,-0.1 3,-2.1 1,-0.1 -1,-0.1 0.103 49.6 120.9-126.8 22.0 40.9 104.5 48.1 94 94 A D T 3 S+ 0 0 122 1,-0.3 -1,-0.1 -35,-0.1 -32,-0.0 0.706 73.4 63.4 -53.8 -23.8 37.8 103.3 50.1 95 95 A N T 3 S+ 0 0 6 -36,-0.2 -29,-2.8 -3,-0.1 -1,-0.3 0.418 78.3 109.9 -88.2 0.3 35.8 104.2 46.9 96 96 A L E < -e 66 0A 0 -3,-2.1 2,-0.4 -31,-0.2 -29,-0.2 -0.558 46.0-169.9 -77.6 138.8 37.5 101.6 44.7 97 97 A R E -e 67 0A 73 -31,-2.9 -29,-2.8 -2,-0.2 2,-0.5 -0.994 3.8-161.8-129.4 126.7 35.5 98.5 43.6 98 98 A V E -ef 68 200A 0 101,-2.7 103,-2.2 -2,-0.4 -29,-0.2 -0.919 25.2-114.5-112.9 127.6 37.3 95.6 41.8 99 99 A S E > - f 0 201A 1 -31,-2.4 3,-1.3 -2,-0.5 48,-0.3 -0.354 9.2-145.9 -61.9 130.2 35.3 93.1 39.8 100 100 A N T 3 S+ 0 0 19 101,-2.1 48,-2.0 1,-0.2 49,-0.2 0.585 102.2 52.6 -66.1 -8.9 35.3 89.5 41.2 101 101 A R T 3 S+ 0 0 8 100,-0.3 -1,-0.2 46,-0.2 2,-0.1 0.330 79.2 116.2-110.9 2.7 35.3 88.4 37.6 102 102 A A < - 0 0 0 -3,-1.3 45,-2.4 -34,-0.2 46,-0.2 -0.461 69.7-113.1 -67.8 146.9 38.3 90.4 36.3 103 103 A H E -lM 73 146D 4 -31,-1.8 -29,-3.6 -33,-0.4 2,-0.5 -0.510 25.2-124.5 -84.4 153.3 41.2 88.2 35.1 104 104 A V E -l 74 0D 3 41,-2.9 2,-0.5 -31,-0.2 41,-0.4 -0.848 9.5-145.2-105.2 128.6 44.5 88.0 36.9 105 105 A I - 0 0 0 -31,-2.4 -28,-0.3 -2,-0.5 27,-0.1 -0.807 24.0-174.9 -90.6 124.9 47.9 88.7 35.3 106 106 A L >> - 0 0 0 -2,-0.5 3,-1.6 25,-0.1 4,-1.1 -0.676 41.7 -93.5-116.2 168.4 50.7 86.5 36.8 107 107 A P H 3> S+ 0 0 25 0, 0.0 4,-1.8 0, 0.0 3,-0.2 0.801 121.6 60.5 -57.0 -29.9 54.4 86.5 36.2 108 108 A Y H 3> S+ 0 0 1 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.803 98.6 58.2 -68.4 -25.4 54.2 83.8 33.6 109 109 A H H <> S+ 0 0 2 -3,-1.6 4,-2.1 2,-0.2 22,-0.2 0.893 105.2 50.2 -66.9 -38.5 52.0 86.1 31.5 110 110 A L H X S+ 0 0 64 -4,-1.1 4,-1.8 2,-0.2 21,-0.3 0.924 113.5 44.5 -66.0 -43.4 54.7 88.7 31.4 111 111 A K H X S+ 0 0 62 -4,-1.8 4,-2.7 1,-0.2 5,-0.2 0.920 111.7 53.2 -66.7 -42.2 57.3 86.1 30.3 112 112 A Q H X S+ 0 0 4 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.891 106.0 54.0 -58.8 -40.1 54.9 84.7 27.7 113 113 A D H X S+ 0 0 2 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.933 111.5 45.0 -59.1 -48.5 54.4 88.2 26.3 114 114 A E H X S+ 0 0 100 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.909 114.6 48.2 -63.1 -44.3 58.1 88.6 25.8 115 115 A L H X S+ 0 0 27 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.908 111.0 49.9 -65.1 -43.0 58.6 85.1 24.4 116 116 A E H X S+ 0 0 14 -4,-2.9 4,-1.0 2,-0.2 -1,-0.2 0.926 110.6 51.0 -61.4 -44.8 55.7 85.5 21.9 117 117 A E H >< S+ 0 0 9 -4,-2.2 3,-0.8 -5,-0.2 4,-0.4 0.924 110.7 48.1 -59.1 -45.5 57.1 88.8 20.8 118 118 A A H >< S+ 0 0 73 -4,-2.3 3,-1.5 1,-0.2 -1,-0.2 0.910 107.2 56.6 -60.7 -41.6 60.6 87.3 20.2 119 119 A S H 3< S+ 0 0 50 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.708 100.9 59.2 -64.4 -20.2 59.1 84.4 18.3 120 120 A K T X< S- 0 0 42 -4,-1.0 3,-2.6 -3,-0.8 -1,-0.3 0.558 83.0-174.1 -88.6 -9.0 57.4 86.8 15.8 121 121 A G G X S- 0 0 43 -3,-1.5 3,-1.4 -4,-0.4 -1,-0.2 -0.250 71.4 -0.2 55.4-129.6 60.7 88.3 14.7 122 122 A D G 3 S+ 0 0 171 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.583 131.2 64.9 -66.6 -11.9 60.1 91.3 12.4 123 123 A N G < S+ 0 0 92 -3,-2.6 -1,-0.3 -6,-0.1 -2,-0.2 0.132 72.8 139.8 -97.0 18.0 56.4 90.7 12.7 124 124 A K < - 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0 0 4 -2,-0.3 7,-0.1 -44,-0.2 -2,-0.1 -0.920 44.4-128.1 -90.9 114.8 40.2 101.0 6.6 357 357 A P - 0 0 7 0, 0.0 6,-0.1 0, 0.0 9,-0.0 -0.341 5.4-145.5 -61.8 143.5 40.8 97.7 4.8 358 358 A A S S+ 0 0 7 -125,-0.1 2,-0.5 4,-0.0 218,-0.1 0.777 80.0 87.8 -77.5 -31.0 40.5 94.5 6.9 359 359 A N S > S- 0 0 17 1,-0.2 4,-2.8 216,-0.1 3,-0.4 -0.608 71.2-150.4 -76.0 117.8 43.3 92.9 4.9 360 360 A L H > S+ 0 0 32 -2,-0.5 4,-3.1 1,-0.2 5,-0.2 0.877 96.0 56.3 -55.3 -42.4 46.7 93.8 6.4 361 361 A N H > S+ 0 0 39 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.884 111.2 42.8 -57.5 -42.9 48.4 93.5 3.0 362 362 A I H >4 S+ 0 0 53 -3,-0.4 3,-1.1 2,-0.2 4,-0.5 0.941 115.9 48.5 -68.0 -49.1 46.0 96.1 1.5 363 363 A L H >< S+ 0 0 8 -4,-2.8 3,-1.2 1,-0.3 -2,-0.2 0.879 105.7 57.6 -58.6 -39.7 46.3 98.4 4.6 364 364 A A H 3< S+ 0 0 69 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.714 110.1 46.1 -65.7 -20.5 50.1 98.2 4.6 365 365 A K T << S+ 0 0 114 -3,-1.1 2,-0.3 -4,-0.5 -1,-0.3 0.443 82.5 121.6-100.2 -3.8 50.0 99.5 1.0 366 366 A C < - 0 0 9 -3,-1.2 -18,-0.2 -4,-0.5 -89,-0.1 -0.473 46.3-159.3 -68.0 123.3 47.5 102.4 1.6 367 367 A E E -R 347 0G 120 -20,-3.2 -20,-3.0 -2,-0.3 2,-0.2 -0.831 24.9-109.0 -99.8 141.0 48.9 105.8 0.7 368 368 A P E -R 346 0G 53 0, 0.0 2,-0.6 0, 0.0 -22,-0.2 -0.453 19.1-152.2 -75.0 138.8 47.3 108.8 2.2 369 369 A V E -R 345 0G 44 -24,-3.4 -25,-3.0 -2,-0.2 -24,-1.4 -0.962 29.7-165.8-104.8 121.7 45.2 111.2 0.0 370 370 A C E -R 343 0G 44 -2,-0.6 2,-0.4 -27,-0.3 -27,-0.2 -0.851 28.1-145.7-121.9 143.5 45.4 114.6 1.7 371 371 A E E -R 342 0G 64 -29,-2.7 -29,-2.3 -2,-0.4 2,-0.4 -0.822 29.7-137.3 -91.2 145.5 43.8 118.0 1.6 372 372 A E E -R 341 0G 126 -2,-0.4 -31,-0.2 -31,-0.2 -33,-0.0 -0.889 21.4-176.5-109.7 134.9 46.3 120.8 2.3 373 373 A L E -R 340 0G 18 -33,-2.9 -33,-3.7 -2,-0.4 2,-0.1 -0.962 30.3-108.1-127.8 145.9 45.6 123.8 4.6 374 374 A P E -R 339 0G 79 0, 0.0 -35,-0.2 0, 0.0 22,-0.1 -0.442 38.3-140.9 -69.9 145.3 47.6 126.9 5.5 375 375 A G - 0 0 13 -37,-2.5 2,-0.3 -2,-0.1 17,-0.2 -0.192 6.1-121.6 -96.7-170.2 49.0 126.9 9.0 376 376 A W - 0 0 8 -42,-0.3 -40,-2.9 -39,-0.2 -39,-0.4 -0.872 6.6-157.5-131.9 164.3 49.5 129.6 11.6 377 377 A T + 0 0 117 -2,-0.3 -1,-0.1 -42,-0.2 -42,-0.1 0.555 59.2 105.1-115.5 -15.9 52.5 131.0 13.5 378 378 A E S S- 0 0 98 1,-0.1 2,-0.5 2,-0.0 -42,-0.1 -0.292 78.1-104.8 -77.2 151.9 50.8 132.4 16.6 379 379 A D + 0 0 123 1,-0.1 3,-0.2 -44,-0.1 -1,-0.1 -0.625 38.7 173.5 -69.8 119.1 50.8 131.0 20.2 380 380 A I > + 0 0 0 -2,-0.5 3,-1.5 1,-0.1 -1,-0.1 0.313 49.5 102.8-110.0 7.6 47.4 129.5 20.7 381 381 A T T 3 S+ 0 0 49 1,-0.3 32,-0.2 -49,-0.1 -1,-0.1 0.620 80.2 54.4 -66.7 -12.0 48.0 127.9 24.1 382 382 A G T 3 S+ 0 0 73 -3,-0.2 -1,-0.3 32,-0.0 2,-0.1 0.459 79.8 114.1-100.8 -2.1 46.1 130.7 25.8 383 383 A V < - 0 0 17 -3,-1.5 30,-0.2 1,-0.1 3,-0.1 -0.407 40.6-171.7 -78.1 147.2 42.8 130.6 24.0 384 384 A R S S+ 0 0 169 1,-0.2 2,-0.3 -2,-0.1 38,-0.1 0.495 71.4 27.8-109.5 -9.9 39.5 129.6 25.7 385 385 A S S > S- 0 0 24 1,-0.1 3,-1.5 36,-0.1 4,-0.3 -0.982 78.6-110.6-149.4 161.9 37.3 129.5 22.6 386 386 A L G > S+ 0 0 35 -2,-0.3 3,-1.4 1,-0.3 8,-0.1 0.813 112.7 61.0 -63.5 -32.9 37.4 128.8 18.9 387 387 A D G 3 S+ 0 0 133 1,-0.3 -1,-0.3 7,-0.0 4,-0.1 0.546 97.1 61.5 -74.6 -2.4 36.7 132.4 17.9 388 388 A E G < S+ 0 0 97 -3,-1.5 -1,-0.3 2,-0.1 -2,-0.2 0.515 87.0 100.0 -94.8 -8.1 39.9 133.4 19.7 389 389 A L S < S- 0 0 15 -3,-1.4 -9,-0.1 -4,-0.3 2,-0.0 -0.378 87.6 -95.3 -75.7 153.0 42.0 131.3 17.4 390 390 A P >> - 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0 0 50 -2,-0.2 4,-2.0 1,-0.2 5,-0.3 -0.893 10.3-148.6-111.3 132.1 49.9 70.5 6.4 609 182 B V H > S+ 0 0 30 -2,-0.4 4,-2.7 1,-0.2 5,-0.2 0.955 100.9 44.5 -58.0 -51.8 50.2 74.0 5.1 610 183 B D H > S+ 0 0 92 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.861 112.6 50.2 -65.7 -37.4 49.6 73.0 1.5 611 184 B E H > S+ 0 0 135 2,-0.2 4,-1.9 1,-0.2 5,-0.3 0.920 114.7 43.1 -70.3 -42.6 46.7 70.7 2.2 612 185 B I H X S+ 0 0 6 -4,-2.0 4,-2.7 2,-0.2 5,-0.5 0.924 114.9 51.9 -66.0 -42.6 44.8 73.3 4.3 613 186 B F H X S+ 0 0 1 -4,-2.7 4,-2.6 -5,-0.3 5,-0.4 0.956 111.0 45.3 -57.9 -52.9 45.6 76.0 1.8 614 187 B E H X S+ 0 0 110 -4,-2.7 4,-1.0 1,-0.2 -1,-0.2 0.921 120.0 39.1 -61.9 -44.2 44.3 74.1 -1.2 615 188 B E H X S+ 0 0 75 -4,-1.9 4,-1.3 -5,-0.2 -1,-0.2 0.958 123.1 38.1 -69.3 -52.0 41.1 73.0 0.4 616 189 B Y H X S+ 0 0 9 -4,-2.7 4,-2.3 -5,-0.3 -3,-0.2 0.794 108.7 59.6 -79.2 -26.9 40.3 76.1 2.4 617 190 B F H X S+ 0 0 17 -4,-2.6 4,-1.9 -5,-0.5 -1,-0.2 0.921 105.9 51.4 -65.3 -37.6 41.3 78.7 -0.1 618 191 B E H X S+ 0 0 101 -4,-1.0 4,-1.4 -5,-0.4 -2,-0.2 0.892 107.3 52.0 -65.5 -39.1 38.8 77.2 -2.5 619 192 B Y H X S+ 0 0 45 -4,-1.3 4,-1.2 1,-0.2 3,-0.4 0.926 107.8 53.6 -58.1 -44.8 36.1 77.4 0.2 620 193 B G H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 3,-0.4 0.879 103.9 54.8 -56.5 -41.5 37.1 81.1 0.6 621 194 B Q H < S+ 0 0 91 -4,-1.9 4,-0.4 1,-0.2 -1,-0.2 0.831 108.0 49.3 -65.5 -30.0 36.6 81.7 -3.1 622 195 B Q H < S+ 0 0 83 -4,-1.4 -1,-0.2 -3,-0.4 -2,-0.2 0.721 115.9 43.2 -79.1 -21.4 33.0 80.3 -2.9 623 196 B I H >< S+ 0 0 0 -4,-1.2 3,-2.4 -3,-0.4 4,-0.5 0.642 89.1 91.0 -93.8 -18.8 32.3 82.6 0.1 624 197 B A G >< S+ 0 0 33 -4,-1.6 3,-1.5 1,-0.3 -1,-0.1 0.786 72.7 68.7 -52.1 -36.8 34.0 85.7 -1.3 625 198 B Q G 3 S+ 0 0 134 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.697 105.5 42.6 -56.4 -21.5 30.8 87.0 -3.0 626 199 B Y G < S+ 0 0 9 -3,-2.4 -101,-3.0 -102,-0.1 2,-0.3 0.489 87.3 110.9-100.8 -10.8 29.3 87.6 0.5 627 200 B V E < +y 525 0H 28 -3,-1.5 2,-0.3 -4,-0.5 -101,-0.2 -0.547 39.7 120.3 -81.0 128.8 32.3 89.1 2.2 628 201 B C E S-y 526 0H 36 -103,-2.1 -101,-2.0 -2,-0.3 2,-1.0 -0.936 71.7 -62.0-164.3-179.5 32.1 92.9 3.0 629 202 B D > - 0 0 27 -2,-0.3 4,-1.4 -103,-0.2 3,-0.3 -0.721 45.7-173.2 -80.3 103.8 32.2 95.4 5.9 630 203 B T H > S+ 0 0 1 -2,-1.0 4,-2.5 1,-0.2 5,-0.2 0.679 78.6 64.8 -79.2 -16.0 29.2 94.3 7.9 631 204 B S H > S+ 0 0 2 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.893 103.5 49.0 -66.8 -38.8 29.4 97.3 10.3 632 205 B V H > S+ 0 0 47 -3,-0.3 4,-2.2 2,-0.2 5,-0.2 0.921 111.0 51.2 -64.1 -41.6 28.7 99.5 7.3 633 206 B V H X S+ 0 0 32 -4,-1.4 4,-1.6 1,-0.2 -2,-0.2 0.949 115.2 40.2 -59.4 -50.0 25.8 97.2 6.4 634 207 B L H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.908 115.6 48.9 -71.7 -41.6 24.2 97.3 9.9 635 208 B N H X S+ 0 0 4 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.859 109.1 53.3 -68.8 -33.8 24.8 101.0 10.6 636 209 B D H X S+ 0 0 90 -4,-2.2 4,-0.9 -5,-0.3 -1,-0.2 0.910 113.1 45.0 -61.1 -42.7 23.3 101.9 7.2 637 210 B A H <>S+ 0 0 8 -4,-1.6 5,-2.5 -5,-0.2 3,-0.3 0.941 116.4 44.9 -65.6 -48.5 20.2 99.9 8.1 638 211 B L H ><5S+ 0 0 1 -4,-2.9 3,-1.6 1,-0.2 -2,-0.2 0.936 112.2 49.8 -62.1 -49.2 20.0 101.3 11.7 639 212 B D H 3<5S+ 0 0 73 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.696 110.7 52.1 -67.9 -18.3 20.6 104.9 10.7 640 213 B N T 3<5S- 0 0 107 -4,-0.9 -1,-0.3 -3,-0.3 -2,-0.2 0.139 117.6-107.4-106.6 21.7 17.9 104.7 8.0 641 214 B N T < 5 + 0 0 55 -3,-1.6 2,-0.3 1,-0.2 -3,-0.2 0.760 65.6 150.1 62.7 30.7 15.2 103.3 10.3 642 215 B H < - 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