==== 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 27-FEB-11 3QW8 . 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) . 18649.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 265 62.2 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 . 32 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 24.6 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 1 1 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 0 118 0, 0.0 3,-0.2 0, 0.0 94,-0.0 0.000 360.0 360.0 360.0 154.7 10.1 42.5 39.7 2 3 A F + 0 0 6 1,-0.3 2,-0.7 89,-0.1 93,-0.0 0.865 360.0 44.8 -71.1 -36.9 13.7 41.7 40.4 3 4 A V S S- 0 0 3 1,-0.1 -1,-0.3 88,-0.1 35,-0.1 -0.914 73.3-168.2-111.2 103.3 14.0 39.8 37.1 4 5 A N + 0 0 136 -2,-0.7 2,-0.4 33,-0.4 -1,-0.1 0.720 68.1 56.8 -64.9 -24.3 12.2 41.8 34.4 5 6 A K S S- 0 0 96 32,-0.2 2,-1.6 -4,-0.0 -1,-0.0 -0.929 73.0-138.5-118.8 137.8 12.2 39.0 31.8 6 7 A Q - 0 0 152 -2,-0.4 82,-0.1 85,-0.0 -2,-0.0 -0.623 35.9-157.0 -88.2 78.3 10.8 35.5 32.1 7 8 A F - 0 0 10 -2,-1.6 2,-0.4 80,-0.1 84,-0.1 -0.209 11.0-155.6 -59.6 144.6 13.7 33.7 30.3 8 9 A N > - 0 0 64 1,-0.1 3,-2.4 79,-0.1 76,-0.1 -0.965 24.0-126.6-117.6 135.9 13.2 30.3 28.7 9 10 A Y T 3 S+ 0 0 15 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.863 109.5 54.0 -52.5 -37.0 16.4 28.3 28.4 10 11 A K T 3 S+ 0 0 157 70,-0.1 -1,-0.3 -3,-0.1 3,-0.1 0.418 76.4 126.2 -80.7 2.4 15.8 27.9 24.7 11 12 A D S < S- 0 0 45 -3,-2.4 3,-0.1 1,-0.1 -4,-0.0 -0.362 73.1 -99.7 -60.0 137.2 15.5 31.6 24.0 12 13 A P - 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.289 39.8-105.5 -61.3 140.7 17.9 32.6 21.2 13 14 A V - 0 0 68 1,-0.1 6,-0.2 -3,-0.1 20,-0.0 -0.305 32.8-177.7 -63.4 150.6 21.2 34.2 22.4 14 15 A N - 0 0 57 4,-3.2 5,-0.2 -3,-0.1 -1,-0.1 0.330 42.2-118.8-129.8 -1.5 21.4 37.9 21.8 15 16 A G S S+ 0 0 5 3,-2.0 4,-0.2 123,-0.2 125,-0.1 0.559 99.2 68.5 73.7 6.3 24.9 38.5 23.1 16 17 A V S S- 0 0 83 2,-0.5 3,-0.1 122,-0.1 -1,-0.1 0.683 121.0 -8.8-117.8 -71.9 23.6 40.9 25.8 17 18 A D S S+ 0 0 28 1,-0.3 19,-2.8 18,-0.1 2,-0.4 0.413 136.6 48.4-111.9 -1.4 21.6 39.2 28.5 18 19 A I E S+A 35 0A 8 17,-0.2 -4,-3.2 2,-0.1 -3,-2.0 -0.937 84.7 129.4-135.3 108.1 21.3 35.7 26.8 19 20 A A E -A 34 0A 0 15,-2.2 15,-3.4 -2,-0.4 2,-0.4 -0.993 61.0-102.3-158.9 163.9 24.7 34.6 25.6 20 21 A Y E +A 33 0A 104 117,-0.3 117,-2.4 -2,-0.3 2,-0.3 -0.779 51.9 175.7 -88.7 131.4 27.5 32.0 25.5 21 22 A I E -AB 32 136A 0 11,-2.8 11,-2.4 -2,-0.4 2,-0.3 -0.853 27.8-143.5-135.8 171.3 30.2 32.9 27.9 22 23 A K E - B 0 135A 56 113,-1.8 113,-2.8 -2,-0.3 6,-0.0 -0.982 18.0-138.6-134.2 143.9 33.5 31.8 29.5 23 24 A I - 0 0 7 -2,-0.3 2,-2.5 111,-0.2 4,-0.3 -0.790 27.3-108.6-105.3 150.3 34.7 32.3 33.0 24 25 A P + 0 0 26 0, 0.0 109,-0.0 0, 0.0 110,-0.0 -0.365 62.8 141.5 -73.6 64.3 38.3 33.3 34.1 25 26 A N S S- 0 0 21 -2,-2.5 3,-0.1 2,-0.2 106,-0.0 0.294 70.3-118.6 -87.7 9.5 39.1 29.9 35.5 26 27 A A S S+ 0 0 111 1,-0.2 2,-0.2 -3,-0.1 -1,-0.0 0.724 87.3 86.7 59.7 21.0 42.6 30.3 34.1 27 28 A G S S- 0 0 29 -4,-0.3 2,-0.4 23,-0.1 -1,-0.2 -0.746 86.2 -86.1-136.3-176.0 41.8 27.2 32.1 28 29 A Q + 0 0 183 -2,-0.2 2,-0.3 -3,-0.1 -6,-0.0 -0.795 48.0 158.1-100.3 140.2 40.2 26.1 28.8 29 30 A M - 0 0 16 -2,-0.4 3,-0.1 3,-0.0 21,-0.0 -0.989 42.5-109.3-156.1 152.8 36.5 25.5 28.5 30 31 A Q - 0 0 156 -2,-0.3 -9,-0.1 1,-0.1 -2,-0.0 -0.610 54.2 -93.6 -80.6 145.2 33.8 25.4 25.9 31 32 A P - 0 0 43 0, 0.0 2,-0.3 0, 0.0 -9,-0.2 -0.266 41.1-149.9 -60.9 147.6 31.4 28.4 26.1 32 33 A V E -A 21 0A 12 -11,-2.4 -11,-2.8 -3,-0.1 2,-0.4 -0.916 20.6-106.6-120.4 147.7 28.3 27.9 28.2 33 34 A K E +A 20 0A 16 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.3 -0.596 45.2 178.7 -75.7 124.2 24.9 29.5 27.8 34 35 A A E -A 19 0A 0 -15,-3.4 -15,-2.2 -2,-0.4 2,-0.4 -0.878 19.8-145.1-126.3 159.4 24.2 32.1 30.5 35 36 A F E -AC 18 43A 0 8,-2.5 8,-2.5 -2,-0.3 2,-0.9 -0.987 8.9-144.3-128.9 127.4 21.4 34.5 31.4 36 37 A K E + C 0 42A 51 -19,-2.8 6,-0.2 -2,-0.4 3,-0.1 -0.795 22.3 175.2 -90.8 106.6 21.8 37.9 32.9 37 38 A I E - 0 0 8 4,-1.2 -33,-0.4 -2,-0.9 2,-0.3 0.627 64.5 -1.4 -88.6 -13.1 18.7 38.2 35.2 38 39 A H E > S- C 0 41A 52 3,-1.4 3,-2.8 -35,-0.1 -1,-0.2 -0.968 99.2 -61.1-167.5 158.6 19.6 41.6 36.8 39 40 A N T 3 S+ 0 0 91 -2,-0.3 109,-0.1 1,-0.3 3,-0.0 -0.253 125.1 1.1 -48.1 129.3 22.3 44.2 36.6 40 41 A K T 3 S+ 0 0 32 107,-0.2 110,-2.2 1,-0.1 109,-2.1 0.458 113.4 102.7 69.4 3.7 25.5 42.5 37.8 41 42 A I E < +Cd 38 150A 0 -3,-2.8 -3,-1.4 108,-0.2 -4,-1.2 -0.962 44.1 177.1-128.2 123.1 23.8 39.1 38.3 42 43 A W E -Cd 36 151A 0 108,-2.8 110,-2.3 -2,-0.5 2,-0.4 -0.831 16.4-150.0-120.7 157.1 24.0 36.0 36.0 43 44 A V E -Cd 35 152A 0 -8,-2.5 -8,-2.5 -2,-0.3 110,-0.2 -0.994 5.0-167.9-127.9 128.8 22.7 32.5 36.0 44 45 A I E - d 0 153A 1 108,-2.9 2,-2.6 -2,-0.4 110,-0.9 -0.932 12.6-153.0-117.5 104.8 24.5 29.5 34.3 45 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.311 60.9 104.3 -75.5 60.5 22.2 26.5 34.2 46 47 A E E S- 0 0 35 -2,-2.6 108,-2.1 -14,-0.1 2,-0.2 -0.966 80.8-100.7-137.7 154.6 25.1 24.0 34.2 47 48 A R E - d 0 154A 10 30,-0.4 2,-1.3 -2,-0.3 109,-0.2 -0.532 51.7-106.5 -69.5 141.7 26.8 21.7 36.7 48 49 A D + 0 0 0 107,-1.0 109,-0.2 106,-0.9 -1,-0.1 -0.592 67.7 137.6 -80.8 94.9 29.9 23.5 38.0 49 50 A T + 0 0 43 -2,-1.3 -1,-0.2 7,-0.1 6,-0.1 0.050 67.0 65.4-115.9 19.5 32.9 21.8 36.4 50 51 A F S S+ 0 0 30 5,-0.1 -2,-0.1 4,-0.1 6,-0.1 0.812 83.5 58.2-111.7 -44.8 34.5 25.2 35.7 51 52 A T S S+ 0 0 19 1,-0.2 -2,-0.1 4,-0.1 115,-0.1 0.797 116.6 37.1 -62.7 -27.4 35.4 27.1 38.9 52 53 A N > - 0 0 44 3,-0.2 3,-3.3 -4,-0.1 -1,-0.2 -0.873 69.4-160.4-130.8 100.0 37.6 24.2 40.0 53 54 A P T 3 S+ 0 0 92 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.665 94.6 57.5 -49.2 -21.4 39.5 22.4 37.3 54 55 A E T 3 S+ 0 0 179 1,-0.2 3,-0.1 2,-0.1 -4,-0.1 0.420 99.9 59.2 -92.6 0.2 39.9 19.4 39.7 55 56 A E < + 0 0 74 -3,-3.3 102,-0.2 1,-0.1 -1,-0.2 -0.280 64.8 112.7-122.5 46.5 36.2 19.1 40.1 56 57 A G + 0 0 48 -3,-0.5 2,-0.6 100,-0.1 -1,-0.1 0.063 53.0 95.7-103.8 23.6 35.1 18.5 36.5 57 58 A D + 0 0 101 -3,-0.1 100,-0.2 1,-0.1 -1,-0.0 -0.930 45.5 179.6-118.6 105.9 34.1 14.9 37.3 58 59 A L + 0 0 36 -2,-0.6 15,-0.3 16,-0.1 -1,-0.1 0.616 51.5 107.3 -79.3 -13.5 30.4 14.5 38.0 59 60 A N S S- 0 0 99 15,-0.1 98,-0.1 1,-0.1 -2,-0.1 -0.540 77.2-112.8 -75.3 128.2 30.7 10.7 38.5 60 61 A P - 0 0 54 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.295 29.9-118.7 -59.2 127.2 30.4 9.5 42.1 61 62 A P - 0 0 57 0, 0.0 4,-0.2 0, 0.0 0, 0.0 0.043 62.9 -44.5 -56.4 179.2 33.5 8.0 43.6 62 63 A P > - 0 0 83 0, 0.0 3,-2.1 0, 0.0 0, 0.0 -0.161 52.9-125.3 -51.6 138.4 33.5 4.3 44.8 63 64 A E T 3 S+ 0 0 175 1,-0.3 3,-0.2 -3,-0.1 0, 0.0 0.836 111.6 63.6 -52.4 -36.9 30.3 3.4 46.7 64 65 A A T 3 S+ 0 0 108 1,-0.2 -1,-0.3 0, 0.0 2,-0.2 0.302 105.0 53.4 -73.2 12.4 32.5 2.1 49.5 65 66 A K S < S+ 0 0 146 -3,-2.1 2,-0.4 -4,-0.2 -1,-0.2 -0.611 72.1 131.4-150.3 83.7 33.6 5.7 49.8 66 67 A Q - 0 0 88 -3,-0.2 4,-0.1 -2,-0.2 -3,-0.0 -0.999 55.1-109.8-140.4 138.9 30.9 8.4 50.2 67 68 A V - 0 0 80 -2,-0.4 3,-0.3 1,-0.1 -2,-0.1 -0.401 29.5-123.1 -65.5 135.5 30.4 11.3 52.6 68 69 A P S S+ 0 0 53 0, 0.0 2,-1.0 0, 0.0 -1,-0.1 0.902 109.2 41.3 -43.5 -53.0 27.5 10.8 55.1 69 70 A V S S+ 0 0 19 352,-0.1 2,-0.3 353,-0.1 -2,-0.1 -0.751 96.1 101.7-102.6 85.5 25.8 14.0 53.9 70 71 A S - 0 0 0 -2,-1.0 2,-0.4 -3,-0.3 302,-0.1 -0.979 45.7-160.9-160.2 154.2 26.2 13.9 50.1 71 72 A Y - 0 0 45 -2,-0.3 88,-2.2 2,-0.0 89,-0.5 -0.970 8.2-164.6-146.9 127.8 24.2 13.0 47.0 72 73 A Y B +H 158 0B 50 -2,-0.4 2,-0.1 86,-0.2 86,-0.1 -0.898 21.8 153.1-117.7 142.7 25.4 12.2 43.6 73 74 A D > - 0 0 46 84,-0.5 3,-1.7 -2,-0.4 -14,-0.1 -0.577 19.8-166.9-164.6 91.6 23.6 12.1 40.2 74 75 A S T 3 S+ 0 0 43 1,-0.3 -16,-0.1 -2,-0.1 -15,-0.1 0.669 87.8 57.5 -57.9 -19.0 25.9 12.7 37.2 75 76 A T T > S+ 0 0 82 -17,-0.1 3,-1.0 3,-0.0 -1,-0.3 0.622 76.0 116.3 -89.5 -15.1 22.8 13.1 35.0 76 77 A Y T < S+ 0 0 4 -3,-1.7 -29,-0.1 1,-0.2 -3,-0.1 -0.315 84.8 7.5 -59.8 132.8 21.2 16.0 36.9 77 78 A L T 3 S+ 0 0 2 -31,-0.1 -30,-0.4 1,-0.1 -1,-0.2 0.870 93.1 116.9 65.6 41.1 20.9 19.2 34.9 78 79 A S < + 0 0 71 -3,-1.0 2,-0.3 -32,-0.1 -2,-0.1 0.498 58.5 70.2-112.6 -10.1 22.1 17.7 31.7 79 80 A T S > S- 0 0 67 -4,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.760 82.7-119.5-110.8 158.2 19.0 18.2 29.6 80 81 A D H > S+ 0 0 77 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.872 113.2 53.7 -61.0 -39.2 17.4 21.4 28.2 81 82 A N H > S+ 0 0 123 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.914 109.5 48.7 -63.7 -41.5 14.1 20.9 30.1 82 83 A E H > S+ 0 0 49 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.906 112.1 48.8 -63.0 -42.1 16.1 20.6 33.4 83 84 A K H X S+ 0 0 21 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.866 110.1 51.5 -66.4 -36.0 18.0 23.7 32.5 84 85 A D H X S+ 0 0 29 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.927 113.4 44.8 -65.2 -43.3 14.8 25.5 31.7 85 86 A N H X S+ 0 0 34 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.867 111.2 53.5 -68.6 -36.2 13.3 24.5 35.0 86 87 A Y H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.943 109.6 48.4 -63.0 -47.8 16.5 25.4 36.8 87 88 A L H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.928 114.6 44.4 -58.1 -48.4 16.5 28.9 35.4 88 89 A K H X S+ 0 0 70 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.853 113.3 51.8 -67.0 -35.5 12.8 29.4 36.3 89 90 A G H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.930 111.3 45.6 -67.0 -46.1 13.3 28.0 39.7 90 91 A V H X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.912 113.0 52.0 -63.5 -41.4 16.3 30.2 40.5 91 92 A T H X S+ 0 0 12 -4,-2.3 4,-2.1 -5,-0.3 -2,-0.2 0.924 108.0 50.6 -60.1 -46.4 14.4 33.2 39.1 92 93 A K H X S+ 0 0 26 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.887 109.4 51.7 -61.3 -37.9 11.3 32.5 41.3 93 94 A L H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.868 107.0 52.1 -68.7 -35.8 13.6 32.3 44.4 94 95 A F H X S+ 0 0 0 -4,-2.0 4,-3.0 1,-0.2 -1,-0.2 0.916 111.7 48.0 -65.4 -38.8 15.2 35.6 43.6 95 96 A E H X S+ 0 0 19 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.905 110.0 51.1 -66.7 -41.8 11.7 37.1 43.4 96 97 A R H < S+ 0 0 4 -4,-2.4 -1,-0.2 2,-0.2 4,-0.2 0.928 114.5 44.5 -60.7 -44.1 10.6 35.5 46.7 97 98 A I H >< S+ 0 0 0 -4,-2.4 3,-1.6 1,-0.2 6,-0.4 0.946 113.5 49.7 -65.0 -47.5 13.7 36.9 48.3 98 99 A Y H 3< S+ 0 0 74 -4,-3.0 6,-0.2 1,-0.3 -1,-0.2 0.761 97.5 70.4 -63.5 -25.6 13.2 40.4 46.7 99 100 A S T 3< S+ 0 0 64 -4,-1.9 2,-0.3 -5,-0.2 -1,-0.3 0.526 91.1 71.8 -70.1 -7.9 9.5 40.4 47.8 100 101 A T S <> S- 0 0 16 -3,-1.6 4,-2.5 -4,-0.2 5,-0.2 -0.823 87.0-126.0-107.6 149.5 10.6 40.9 51.4 101 102 A D H > S+ 0 0 99 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.932 112.4 50.7 -59.9 -42.2 12.2 44.1 52.8 102 103 A L H > S+ 0 0 4 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.915 110.9 48.1 -60.7 -45.0 15.2 42.2 54.1 103 104 A G H > S+ 0 0 0 -6,-0.4 4,-3.1 2,-0.2 5,-0.3 0.897 110.3 51.3 -62.8 -41.7 15.7 40.5 50.7 104 105 A R H X S+ 0 0 99 -4,-2.5 4,-2.1 -7,-0.3 -1,-0.2 0.909 111.5 48.9 -61.7 -40.7 15.4 43.8 48.8 105 106 A M H X S+ 0 0 55 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.949 113.8 45.4 -64.1 -47.8 18.0 45.2 51.2 106 107 A L H X S+ 0 0 1 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.931 113.8 47.8 -61.4 -48.6 20.4 42.3 50.8 107 108 A L H X S+ 0 0 0 -4,-3.1 4,-2.4 1,-0.2 -1,-0.2 0.860 111.0 52.0 -63.5 -34.5 20.0 42.2 47.0 108 109 A T H X S+ 0 0 42 -4,-2.1 4,-2.3 -5,-0.3 -1,-0.2 0.933 109.7 49.1 -66.8 -43.9 20.6 46.0 46.8 109 110 A S H X S+ 0 0 15 -4,-2.4 4,-1.1 1,-0.2 -2,-0.2 0.899 111.4 50.8 -61.4 -38.4 23.8 45.6 48.9 110 111 A I H < S+ 0 0 0 -4,-2.4 3,-0.4 2,-0.2 -2,-0.2 0.931 109.8 47.9 -65.7 -45.2 24.9 42.8 46.6 111 112 A V H < S+ 0 0 25 -4,-2.4 3,-0.2 1,-0.2 -1,-0.2 0.880 114.7 47.0 -63.6 -36.9 24.3 44.8 43.4 112 113 A R H < S+ 0 0 138 -4,-2.3 2,-1.5 1,-0.2 -1,-0.2 0.674 91.0 89.6 -77.5 -15.7 26.2 47.8 44.9 113 114 A G < + 0 0 0 -4,-1.1 -1,-0.2 -3,-0.4 3,-0.1 -0.167 58.5 172.7 -79.8 47.0 29.0 45.5 46.1 114 115 A I - 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