==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-FEB-11 3QW6 . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR D.KUMARAN,S.SWAMINATHAN . 426 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18783.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 263 61.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 11.7 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 . 5 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 . 34 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.4 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 2 0 0 1 1 0 0 1 2 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 0 1 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 . 3 3 3 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 1 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 P 0 0 127 0, 0.0 3,-0.1 0, 0.0 94,-0.1 0.000 360.0 360.0 360.0 153.5 10.4 42.4 39.9 2 3 A F + 0 0 6 1,-0.2 2,-0.7 89,-0.1 93,-0.0 0.873 360.0 48.3 -71.9 -37.4 14.1 41.7 40.5 3 4 A V S S- 0 0 6 1,-0.1 -1,-0.2 88,-0.1 35,-0.1 -0.902 70.5-167.7-108.5 106.3 14.3 39.8 37.2 4 5 A N S S+ 0 0 138 -2,-0.7 2,-0.4 33,-0.5 -1,-0.1 0.801 70.5 54.4 -62.5 -32.7 12.7 41.7 34.4 5 6 A K - 0 0 84 32,-0.2 2,-1.4 1,-0.0 -1,-0.0 -0.871 69.8-143.4-111.3 140.4 12.6 38.8 31.9 6 7 A Q - 0 0 121 -2,-0.4 82,-0.1 85,-0.0 -2,-0.0 -0.654 37.7-155.6 -96.5 76.9 11.1 35.4 32.4 7 8 A F - 0 0 4 -2,-1.4 2,-0.4 80,-0.1 84,-0.1 -0.094 12.6-152.3 -54.6 148.1 13.9 33.6 30.4 8 9 A N > - 0 0 73 1,-0.1 3,-2.1 79,-0.1 76,-0.1 -0.958 23.7-125.5-118.3 138.6 13.4 30.3 28.7 9 10 A Y T 3 S+ 0 0 14 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.853 109.3 52.1 -55.5 -34.9 16.5 28.2 28.3 10 11 A K T 3 S+ 0 0 143 70,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.309 76.5 127.4 -87.6 11.3 16.1 27.9 24.6 11 12 A D S < S- 0 0 43 -3,-2.1 -4,-0.0 1,-0.1 0, 0.0 -0.440 72.7 -97.6 -64.8 140.3 15.7 31.6 24.0 12 13 A P - 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.289 39.6-105.7 -62.0 142.1 18.1 32.7 21.2 13 14 A V - 0 0 68 1,-0.1 6,-0.2 -3,-0.1 20,-0.0 -0.358 33.2-179.0 -66.1 148.1 21.4 34.2 22.3 14 15 A N - 0 0 54 4,-3.2 5,-0.2 -2,-0.0 -1,-0.1 0.324 42.7-118.3-129.0 0.8 21.7 38.0 21.8 15 16 A G S S+ 0 0 5 3,-1.7 4,-0.2 123,-0.2 125,-0.1 0.570 99.7 68.3 71.4 7.4 25.2 38.6 23.1 16 17 A V S S- 0 0 83 2,-0.5 3,-0.1 122,-0.1 -1,-0.1 0.671 120.6 -9.8-118.3 -74.8 23.8 40.9 25.8 17 18 A D S S+ 0 0 26 1,-0.3 19,-2.9 18,-0.1 2,-0.4 0.403 136.1 48.3-110.8 -1.4 21.8 39.1 28.6 18 19 A I E S+A 35 0A 8 17,-0.2 -4,-3.2 2,-0.1 -3,-1.7 -0.937 84.8 128.9-135.7 108.4 21.5 35.7 26.9 19 20 A A E -A 34 0A 0 15,-2.2 15,-3.3 -2,-0.4 2,-0.4 -0.996 61.3-101.5-160.1 162.6 25.0 34.6 25.7 20 21 A Y E +A 33 0A 106 -2,-0.3 117,-2.4 117,-0.3 2,-0.3 -0.746 51.9 178.3 -86.5 134.2 27.7 32.0 25.5 21 22 A I E -AB 32 136A 0 11,-2.6 11,-2.2 -2,-0.4 2,-0.4 -0.882 27.5-145.0-137.4 168.0 30.4 32.9 27.9 22 23 A K E - B 0 135A 56 113,-2.0 113,-3.0 -2,-0.3 6,-0.0 -0.988 17.7-141.0-132.2 141.8 33.7 31.8 29.4 23 24 A I - 0 0 7 -2,-0.4 2,-2.4 111,-0.2 4,-0.3 -0.795 27.0-109.4-105.1 148.8 34.9 32.3 32.9 24 25 A P + 0 0 26 0, 0.0 109,-0.0 0, 0.0 110,-0.0 -0.391 61.5 142.7 -73.5 65.8 38.5 33.2 34.0 25 26 A N S S- 0 0 26 -2,-2.4 3,-0.1 2,-0.2 106,-0.0 0.326 70.4-116.9 -87.1 7.4 39.4 29.8 35.5 26 27 A A S S+ 0 0 112 1,-0.3 2,-0.2 -3,-0.1 105,-0.0 0.759 87.7 89.2 61.9 24.5 42.9 30.2 34.1 27 28 A G S S- 0 0 40 -4,-0.3 2,-0.5 23,-0.1 -1,-0.3 -0.704 85.8 -88.4-135.6-172.6 42.1 27.1 32.0 28 29 A Q + 0 0 187 -2,-0.2 2,-0.3 -3,-0.1 -6,-0.0 -0.915 49.7 158.8-109.2 126.5 40.6 26.1 28.7 29 30 A M - 0 0 18 -2,-0.5 3,-0.1 -6,-0.1 21,-0.0 -0.960 41.1-111.1-142.8 159.6 36.8 25.5 28.4 30 31 A Q - 0 0 158 -2,-0.3 -9,-0.1 1,-0.1 -2,-0.0 -0.666 52.4 -92.8 -86.9 146.6 34.1 25.5 25.8 31 32 A P - 0 0 37 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.282 40.1-152.6 -60.8 144.7 31.6 28.4 26.1 32 33 A V E -A 21 0A 12 -11,-2.2 -11,-2.6 -3,-0.1 2,-0.4 -0.919 22.4-106.8-119.7 145.8 28.5 27.8 28.2 33 34 A K E +A 20 0A 16 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.582 45.7 178.9 -74.7 125.7 25.1 29.5 27.7 34 35 A A E -A 19 0A 0 -15,-3.3 -15,-2.2 -2,-0.4 2,-0.4 -0.881 19.8-143.3-127.8 159.6 24.4 32.0 30.5 35 36 A F E -AC 18 43A 0 8,-2.5 8,-2.5 -2,-0.3 2,-0.9 -0.984 8.7-143.9-128.3 128.8 21.7 34.4 31.4 36 37 A K E + C 0 42A 50 -19,-2.9 6,-0.2 -2,-0.4 3,-0.1 -0.794 23.3 174.2 -90.8 105.4 22.0 37.9 32.9 37 38 A I E - 0 0 8 4,-1.2 -33,-0.5 -2,-0.9 2,-0.3 0.678 64.7 -1.6 -87.6 -17.7 19.0 38.1 35.3 38 39 A H E > S- C 0 41A 57 3,-1.5 3,-2.7 -35,-0.1 -1,-0.2 -0.969 99.4 -61.7-163.4 160.2 19.9 41.5 36.8 39 40 A N T 3 S+ 0 0 91 -2,-0.3 109,-0.1 1,-0.3 3,-0.0 -0.267 124.8 1.8 -50.6 128.4 22.6 44.1 36.7 40 41 A K T 3 S+ 0 0 31 107,-0.2 110,-2.2 1,-0.1 109,-2.2 0.481 113.9 102.3 70.4 5.1 25.9 42.4 37.8 41 42 A I E < +Cd 38 150A 0 -3,-2.7 -3,-1.5 108,-0.2 -4,-1.2 -0.963 44.2 176.5-129.9 123.0 24.2 39.0 38.3 42 43 A W E -Cd 36 151A 0 108,-2.7 110,-2.2 -2,-0.4 2,-0.4 -0.825 17.5-148.6-120.0 158.1 24.3 36.0 35.9 43 44 A V E -Cd 35 152A 0 -8,-2.5 -8,-2.5 -2,-0.3 110,-0.2 -0.996 5.6-166.8-127.4 126.8 23.0 32.4 36.0 44 45 A I E - d 0 153A 2 108,-2.9 2,-2.5 -2,-0.4 110,-1.0 -0.927 11.3-153.9-115.8 103.0 24.8 29.5 34.4 45 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.302 60.7 101.7 -74.2 58.0 22.5 26.5 34.2 46 47 A E E S- 0 0 35 -2,-2.5 108,-2.0 -14,-0.1 2,-0.2 -0.954 82.0 -99.1-138.1 156.4 25.4 24.0 34.1 47 48 A R E - d 0 154A 10 30,-0.4 2,-1.3 -2,-0.3 109,-0.2 -0.549 51.5-106.6 -71.2 141.6 27.1 21.7 36.7 48 49 A D + 0 0 0 107,-0.9 109,-0.2 106,-0.8 -1,-0.1 -0.580 67.4 137.8 -80.6 94.8 30.2 23.5 37.9 49 50 A T + 0 0 44 -2,-1.3 -1,-0.2 107,-0.1 6,-0.1 -0.012 67.9 65.7-115.8 22.0 33.1 21.7 36.3 50 51 A F S S+ 0 0 30 5,-0.1 -2,-0.1 4,-0.0 6,-0.1 0.808 81.8 59.1-113.8 -46.3 34.7 25.1 35.7 51 52 A T S S+ 0 0 16 1,-0.2 -2,-0.1 4,-0.1 115,-0.1 0.744 118.2 33.7 -62.2 -22.0 35.7 27.1 38.8 52 53 A N > - 0 0 41 3,-0.2 3,-2.2 1,-0.1 -1,-0.2 -0.916 66.4-160.5-138.4 109.8 38.0 24.2 39.8 53 54 A P T 3 S+ 0 0 108 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.706 94.8 60.8 -60.1 -20.6 39.8 22.1 37.1 54 55 A E T 3 S+ 0 0 175 1,-0.2 3,-0.2 2,-0.1 -4,-0.0 0.440 100.0 56.7 -86.9 -1.0 40.3 19.4 39.7 55 56 A E < + 0 0 72 -3,-2.2 -1,-0.2 1,-0.1 -3,-0.2 -0.430 67.1 113.6-126.2 56.2 36.5 19.0 40.1 56 57 A G + 0 0 46 -3,-0.5 2,-0.6 100,-0.1 -1,-0.1 0.322 53.0 90.8-107.1 5.4 35.5 18.3 36.5 57 58 A D - 0 0 86 -3,-0.2 100,-0.2 1,-0.1 -1,-0.0 -0.906 50.7-172.2-108.0 113.5 34.3 14.7 37.2 58 59 A L + 0 0 33 -2,-0.6 15,-0.3 16,-0.1 -1,-0.1 0.435 61.1 93.3 -81.7 0.4 30.6 14.4 38.1 59 60 A N S S- 0 0 87 15,-0.1 98,-0.1 14,-0.1 -2,-0.1 -0.739 82.7-116.7 -99.3 143.3 31.1 10.7 38.9 60 61 A P - 0 0 52 0, 0.0 -2,-0.1 0, 0.0 14,-0.0 -0.658 24.3-147.4 -75.8 112.0 31.8 9.2 42.3 61 62 A P S S- 0 0 102 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.924 76.9 -6.3 -46.6 -56.4 35.2 7.6 41.9 62 63 A P S S- 0 0 71 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.509 78.6-111.3-106.4-108.3 34.6 4.7 44.3 63 64 A E S S+ 0 0 191 3,-0.0 0, 0.0 0, 0.0 0, 0.0 0.155 101.7 42.6 173.9 31.4 31.6 4.2 46.6 64 65 A A S S+ 0 0 97 3,-0.0 0, 0.0 0, 0.0 0, 0.0 0.342 85.4 84.7-166.4 -1.0 33.0 4.7 50.1 65 66 A K S S+ 0 0 126 2,-0.1 0, 0.0 0, 0.0 0, 0.0 0.959 75.0 73.4 -77.6 -53.6 35.3 7.7 50.1 66 67 A Q S S- 0 0 92 1,-0.1 4,-0.1 2,-0.1 -3,-0.0 -0.118 89.4 -89.4 -66.6 158.9 33.0 10.7 50.6 67 68 A V - 0 0 80 2,-0.2 -1,-0.1 1,-0.1 355,-0.1 -0.103 35.5-110.7 -60.9 159.7 31.1 11.8 53.7 68 69 A P S S+ 0 0 42 0, 0.0 2,-1.5 0, 0.0 -1,-0.1 0.846 110.0 72.3 -63.0 -33.5 27.6 10.5 54.5 69 70 A V S S+ 0 0 23 352,-0.1 2,-0.3 349,-0.1 -2,-0.2 -0.672 81.0 91.3 -86.5 88.0 26.2 14.0 53.8 70 71 A S - 0 0 5 -2,-1.5 2,-0.3 -4,-0.1 88,-0.1 -0.938 53.1-155.8-169.9 155.7 26.6 14.0 50.0 71 72 A Y - 0 0 45 -2,-0.3 88,-2.7 2,-0.0 89,-0.4 -0.952 9.6-163.2-148.2 125.8 24.5 13.1 47.0 72 73 A Y B +H 158 0B 56 -2,-0.3 2,-0.1 86,-0.2 86,-0.1 -0.884 23.6 149.9-116.5 142.2 25.7 12.1 43.5 73 74 A D > - 0 0 49 84,-0.5 3,-1.2 -2,-0.4 -14,-0.1 -0.597 21.7-165.6-165.8 95.3 23.9 12.0 40.1 74 75 A S T 3 S+ 0 0 43 1,-0.2 -16,-0.1 -2,-0.1 -15,-0.1 0.679 88.0 56.8 -60.5 -19.2 26.1 12.6 37.1 75 76 A T T > S+ 0 0 82 -17,-0.1 3,-1.0 3,-0.0 -1,-0.2 0.665 75.4 115.0 -88.9 -18.8 23.1 13.1 34.9 76 77 A Y T < S+ 0 0 5 -3,-1.2 -29,-0.1 1,-0.2 -3,-0.1 -0.277 86.1 9.1 -55.9 133.5 21.4 15.9 36.8 77 78 A L T 3 S+ 0 0 3 -31,-0.1 -30,-0.4 1,-0.1 -1,-0.2 0.861 92.7 116.6 65.3 40.3 21.2 19.1 34.8 78 79 A S < + 0 0 74 -3,-1.0 2,-0.3 -32,-0.1 -2,-0.1 0.502 59.8 69.2-111.7 -10.3 22.4 17.6 31.6 79 80 A T S > S- 0 0 65 -4,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.762 82.7-120.1-111.4 157.6 19.3 18.2 29.5 80 81 A D H > S+ 0 0 70 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.841 113.5 54.3 -61.7 -36.3 17.7 21.4 28.1 81 82 A N H > S+ 0 0 110 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.930 109.2 48.4 -65.5 -41.8 14.4 20.8 30.0 82 83 A E H > S+ 0 0 50 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.895 112.2 48.9 -63.0 -40.9 16.4 20.5 33.3 83 84 A K H X S+ 0 0 21 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.869 109.5 52.2 -67.5 -35.9 18.3 23.7 32.5 84 85 A D H X S+ 0 0 35 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.938 113.0 44.5 -64.4 -46.3 15.0 25.5 31.7 85 86 A N H X S+ 0 0 36 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.860 111.5 53.7 -66.6 -35.2 13.6 24.4 35.0 86 87 A Y H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.946 110.1 46.9 -62.9 -49.3 16.8 25.3 36.8 87 88 A L H X S+ 0 0 1 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.915 115.2 46.1 -58.9 -45.4 16.8 28.9 35.4 88 89 A K H X S+ 0 0 34 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.886 112.9 50.1 -66.3 -40.0 13.1 29.3 36.3 89 90 A G H X S+ 0 0 0 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.923 112.1 45.9 -65.7 -45.6 13.6 27.9 39.8 90 91 A V H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.928 112.4 52.2 -63.6 -42.5 16.6 30.2 40.6 91 92 A T H X S+ 0 0 1 -4,-2.3 4,-2.0 -5,-0.3 -2,-0.2 0.931 108.4 50.3 -58.8 -46.0 14.7 33.1 39.1 92 93 A K H X S+ 0 0 25 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.877 108.9 51.8 -61.9 -38.3 11.7 32.4 41.3 93 94 A L H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.891 107.1 53.0 -67.0 -37.0 13.8 32.2 44.5 94 95 A F H X S+ 0 0 0 -4,-2.1 4,-3.0 1,-0.2 -1,-0.2 0.903 110.8 47.8 -63.0 -39.3 15.4 35.6 43.7 95 96 A E H X S+ 0 0 20 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.910 110.2 51.4 -67.4 -41.3 11.9 37.1 43.4 96 97 A R H < S+ 0 0 4 -4,-2.4 4,-0.3 2,-0.2 -2,-0.2 0.927 114.6 43.5 -60.9 -45.2 10.9 35.4 46.7 97 98 A I H >< S+ 0 0 0 -4,-2.6 3,-1.8 1,-0.2 6,-0.4 0.950 113.9 50.2 -64.9 -48.2 14.0 36.9 48.4 98 99 A Y H 3< S+ 0 0 77 -4,-3.0 6,-0.2 1,-0.3 -1,-0.2 0.775 97.8 69.5 -62.2 -26.7 13.5 40.3 46.7 99 100 A S T 3< S+ 0 0 65 -4,-2.0 2,-0.3 -5,-0.2 -1,-0.3 0.601 91.2 72.6 -68.4 -12.6 9.9 40.4 47.8 100 101 A T S <> S- 0 0 17 -3,-1.8 4,-2.5 -4,-0.3 5,-0.2 -0.784 86.7-126.6-102.7 149.2 11.0 40.8 51.5 101 102 A D H > S+ 0 0 98 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.920 112.4 51.2 -59.3 -41.2 12.5 44.0 52.8 102 103 A L H > S+ 0 0 4 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.920 110.8 47.5 -62.1 -44.0 15.5 42.1 54.1 103 104 A G H > S+ 0 0 0 -6,-0.4 4,-3.0 2,-0.2 5,-0.3 0.888 110.5 51.9 -64.9 -39.5 16.0 40.4 50.8 104 105 A R H X S+ 0 0 100 -4,-2.5 4,-2.0 -7,-0.3 -1,-0.2 0.911 111.5 48.1 -62.5 -41.0 15.7 43.7 48.9 105 106 A M H X S+ 0 0 55 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.945 114.0 46.1 -64.3 -47.6 18.3 45.2 51.3 106 107 A L H X S+ 0 0 1 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.930 113.7 47.2 -61.2 -48.7 20.7 42.2 50.8 107 108 A L H X S+ 0 0 0 -4,-3.0 4,-2.5 1,-0.2 -1,-0.2 0.860 111.0 52.6 -64.0 -34.4 20.4 42.2 47.0 108 109 A T H X S+ 0 0 56 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.2 0.929 109.6 48.9 -66.1 -44.0 20.9 45.9 46.9 109 110 A S H X S+ 0 0 15 -4,-2.3 4,-1.1 1,-0.2 -2,-0.2 0.892 111.5 51.1 -61.4 -39.0 24.1 45.6 48.9 110 111 A I H < S+ 0 0 0 -4,-2.3 3,-0.4 2,-0.2 -2,-0.2 0.933 109.4 47.9 -65.7 -44.9 25.2 42.8 46.6 111 112 A V H < S+ 0 0 24 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.879 114.4 47.4 -63.9 -36.3 24.7 44.8 43.4 112 113 A R H < S+ 0 0 105 -4,-2.2 2,-1.7 1,-0.2 -1,-0.2 0.685 90.4 90.2 -77.0 -17.1 26.5 47.7 45.0 113 114 A G < + 0 0 0 -4,-1.1 -1,-0.2 -3,-0.4 3,-0.1 -0.211 58.3 173.6 -79.4 49.9 29.3 45.5 46.1 114 115 A I - 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0 0 55 -4,-0.4 12,-0.4 1,-0.1 -3,-0.2 0.909 44.3-179.7 50.3 49.3 30.2 54.4 52.3 322 323 A L < - 0 0 2 -5,-1.8 2,-0.4 -6,-0.3 10,-0.2 -0.343 26.7-115.7 -77.4 159.6 33.4 56.5 52.5 323 324 A S E -P 331 0G 30 8,-3.0 8,-1.4 -2,-0.1 2,-0.5 -0.781 22.0-155.2 -97.7 141.7 33.4 60.1 53.5 324 325 A E E -P 330 0G 96 -2,-0.4 6,-0.2 6,-0.2 -7,-0.0 -0.967 13.8-174.1-121.0 118.0 34.5 62.8 51.0 325 326 A D - 0 0 79 4,-1.8 3,-0.4 -2,-0.5 -1,-0.0 0.270 46.7 -62.1 -86.9-147.3 35.9 66.1 52.3 326 327 A T S S+ 0 0 136 1,-0.2 -2,-0.0 2,-0.1 0, 0.0 0.985 131.6 42.8 -66.7 -63.0 36.9 69.3 50.5 327 328 A S S S- 0 0 111 1,-0.1 -1,-0.2 2,-0.0 3,-0.1 0.376 119.9-105.4 -68.2 6.7 39.8 68.1 48.4 328 329 A G + 0 0 25 -3,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.738 68.7 159.0 74.2 21.1 37.7 65.1 47.5 329 330 A K - 0 0 124 1,-0.0 -4,-1.8 -32,-0.0 -1,-0.3 -0.640 34.0-133.5 -81.3 132.5 39.9 63.0 49.8 330 331 A F E +P 324 0G 10 -2,-0.3 2,-0.3 -37,-0.3 -6,-0.2 -0.574 29.4 166.2 -89.2 150.7 38.3 59.8 51.0 331 332 A S E -P 323 0G 59 -8,-1.4 -8,-3.0 -2,-0.2 2,-0.6 -0.973 36.7-108.5-155.5 157.8 38.3 58.5 54.6 332 333 A V - 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