==== 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 HYDROLASE/HYDROLASE INHIBITOR 11-FEB-08 3C88 . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A LIGHT CHAIN; . 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) . 18751.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 62.0 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 . 33 7.7 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 . 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 0 2 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 0 111 0, 0.0 3,-0.2 0, 0.0 94,-0.0 0.000 360.0 360.0 360.0 154.4 10.3 42.2 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 44.6 -71.8 -36.5 14.0 41.4 40.4 3 4 A V S S- 0 0 2 1,-0.1 -1,-0.3 88,-0.1 35,-0.1 -0.909 72.1-169.9-111.9 101.6 14.2 39.5 37.1 4 5 A N + 0 0 138 -2,-0.7 2,-0.4 33,-0.4 -1,-0.1 0.608 68.7 58.6 -67.2 -14.3 12.4 41.6 34.4 5 6 A K S S- 0 0 96 32,-0.3 2,-1.5 2,-0.0 -1,-0.0 -0.968 72.1-141.0-125.3 135.5 12.4 38.8 31.9 6 7 A Q - 0 0 148 -2,-0.4 82,-0.1 85,-0.0 -2,-0.0 -0.631 34.8-158.3 -91.1 78.6 11.0 35.2 32.1 7 8 A F - 0 0 9 -2,-1.5 2,-0.4 80,-0.1 84,-0.1 -0.166 11.0-154.4 -59.2 147.8 13.9 33.4 30.3 8 9 A N > - 0 0 70 1,-0.1 3,-2.2 79,-0.1 76,-0.1 -0.967 24.4-125.5-120.0 137.5 13.4 30.0 28.6 9 10 A Y T 3 S+ 0 0 15 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.852 110.2 53.1 -54.2 -34.9 16.6 28.0 28.4 10 11 A K T 3 S+ 0 0 157 70,-0.1 -1,-0.3 -3,-0.0 3,-0.1 0.419 76.5 126.7 -83.4 2.8 16.0 27.6 24.6 11 12 A D S < S- 0 0 43 -3,-2.2 3,-0.1 1,-0.1 -4,-0.0 -0.343 72.9 -99.1 -59.0 137.7 15.7 31.4 23.9 12 13 A P - 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.276 40.3-104.4 -61.4 143.6 18.1 32.4 21.2 13 14 A V - 0 0 68 1,-0.1 6,-0.2 -3,-0.1 20,-0.0 -0.367 33.7-179.2 -66.7 146.2 21.4 33.9 22.3 14 15 A N - 0 0 57 4,-3.0 5,-0.2 -3,-0.1 -1,-0.1 0.344 41.9-120.0-126.2 -0.9 21.6 37.7 21.8 15 16 A G S S+ 0 0 5 3,-2.0 4,-0.2 123,-0.2 125,-0.1 0.603 98.7 68.0 71.1 9.9 25.1 38.3 23.1 16 17 A V S S- 0 0 84 2,-0.5 3,-0.1 122,-0.1 -1,-0.1 0.631 121.3 -7.8-121.0 -72.4 23.8 40.6 25.8 17 18 A D S S+ 0 0 27 1,-0.3 19,-2.8 18,-0.1 2,-0.4 0.411 137.1 47.0-111.5 -0.2 21.8 38.9 28.5 18 19 A I E S+A 35 0A 8 17,-0.2 -4,-3.0 2,-0.1 -3,-2.0 -0.932 85.2 127.8-137.1 108.0 21.6 35.5 26.8 19 20 A A E -A 34 0A 0 15,-2.1 15,-3.3 -2,-0.4 2,-0.5 -0.990 61.4 -99.3-159.5 166.0 25.0 34.4 25.6 20 21 A Y E +A 33 0A 102 -2,-0.3 117,-2.6 117,-0.3 2,-0.3 -0.786 51.0 177.3 -90.3 130.9 27.8 31.8 25.5 21 22 A I E -AB 32 136A 0 11,-2.7 11,-2.5 -2,-0.5 2,-0.4 -0.866 27.2-145.9-134.4 167.1 30.5 32.7 28.0 22 23 A K E - B 0 135A 57 113,-1.7 113,-2.8 -2,-0.3 6,-0.0 -0.982 18.8-140.6-131.6 141.7 33.8 31.5 29.4 23 24 A I - 0 0 9 -2,-0.4 2,-2.1 111,-0.2 4,-0.3 -0.761 26.9-107.4-103.5 151.8 34.8 32.1 33.0 24 25 A P + 0 0 25 0, 0.0 4,-0.1 0, 0.0 109,-0.0 -0.450 61.1 143.1 -77.9 72.3 38.4 33.0 34.1 25 26 A N S S- 0 0 18 -2,-2.1 3,-0.1 2,-0.3 106,-0.0 0.207 70.2-115.6 -93.8 14.2 39.3 29.6 35.6 26 27 A A S S+ 0 0 112 1,-0.2 2,-0.2 -3,-0.1 105,-0.0 0.677 89.9 80.7 60.1 17.5 42.9 30.0 34.3 27 28 A G S S- 0 0 32 -4,-0.3 2,-0.3 23,-0.1 -2,-0.3 -0.704 87.2 -82.2-136.6-171.6 42.2 26.9 32.2 28 29 A Q + 0 0 180 -2,-0.2 2,-0.3 -3,-0.1 -6,-0.0 -0.736 47.0 156.8-100.4 149.3 40.5 25.9 28.9 29 30 A M - 0 0 19 -2,-0.3 3,-0.1 3,-0.0 21,-0.0 -0.970 43.2-107.6-165.0 152.0 36.7 25.3 28.5 30 31 A Q - 0 0 157 -2,-0.3 -9,-0.1 1,-0.1 -2,-0.0 -0.639 55.0 -94.4 -81.1 143.6 34.1 25.2 25.8 31 32 A P - 0 0 38 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.237 40.8-147.8 -59.3 149.2 31.7 28.2 26.2 32 33 A V E -A 21 0A 12 -11,-2.5 -11,-2.7 -3,-0.1 2,-0.4 -0.916 20.0-106.6-120.6 146.5 28.5 27.6 28.2 33 34 A K E +A 20 0A 17 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.581 46.2 177.9 -74.4 124.8 25.1 29.2 27.7 34 35 A A E -A 19 0A 0 -15,-3.3 -15,-2.1 -2,-0.4 2,-0.4 -0.871 21.0-144.1-127.8 161.5 24.4 31.8 30.4 35 36 A F E -AC 18 43A 0 8,-2.4 8,-2.7 -2,-0.3 2,-0.9 -0.989 9.1-144.3-130.0 129.0 21.6 34.2 31.4 36 37 A K E + C 0 42A 53 -19,-2.8 6,-0.2 -2,-0.4 3,-0.1 -0.818 22.5 175.3 -92.9 105.9 22.0 37.7 32.9 37 38 A I E - 0 0 8 4,-1.2 -33,-0.4 -2,-0.9 2,-0.3 0.660 64.1 -2.6 -87.0 -16.6 19.0 37.9 35.2 38 39 A H E > S- C 0 41A 54 3,-1.4 3,-2.6 -35,-0.1 -1,-0.2 -0.970 99.9 -58.7-165.0 161.6 19.8 41.3 36.8 39 40 A N T 3 S- 0 0 93 -2,-0.3 109,-0.1 1,-0.3 3,-0.0 -0.275 125.0 -0.0 -50.1 128.1 22.5 43.9 36.7 40 41 A K T 3 S+ 0 0 31 107,-0.2 109,-2.2 1,-0.1 110,-2.1 0.451 113.2 103.8 69.8 4.1 25.8 42.2 37.8 41 42 A I E < +Cd 38 150A 0 -3,-2.6 -3,-1.4 108,-0.2 -4,-1.2 -0.958 43.5 177.1-127.3 123.1 24.1 38.8 38.2 42 43 A W E -Cd 36 151A 0 108,-2.7 110,-2.3 -2,-0.5 2,-0.4 -0.838 16.5-149.6-120.1 156.3 24.3 35.8 35.9 43 44 A V E -Cd 35 152A 0 -8,-2.7 -8,-2.4 -2,-0.3 110,-0.2 -0.989 4.8-166.7-125.8 130.0 23.0 32.2 36.0 44 45 A I E - d 0 153A 1 108,-3.1 2,-2.6 -2,-0.4 110,-1.0 -0.927 11.5-153.6-118.0 103.6 24.7 29.2 34.4 45 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.304 60.6 103.1 -74.7 59.0 22.4 26.2 34.2 46 47 A E E S- 0 0 35 -2,-2.6 108,-2.0 -14,-0.1 2,-0.2 -0.956 81.5-100.5-137.2 156.1 25.3 23.7 34.1 47 48 A R E - d 0 154A 10 30,-0.4 2,-1.3 -2,-0.3 109,-0.2 -0.575 51.7-107.2 -71.7 140.1 26.9 21.4 36.7 48 49 A D + 0 0 0 106,-0.8 109,-0.2 107,-0.8 -1,-0.1 -0.572 67.3 137.7 -80.2 95.5 30.1 23.2 37.9 49 50 A T + 0 0 42 -2,-1.3 -1,-0.2 107,-0.1 6,-0.1 0.062 67.8 65.1-115.2 18.1 33.1 21.4 36.3 50 51 A F S S+ 0 0 30 5,-0.1 -23,-0.1 4,-0.1 -2,-0.1 0.827 83.5 57.7-110.3 -47.6 34.7 24.8 35.6 51 52 A T S S+ 0 0 11 1,-0.3 -2,-0.1 4,-0.1 115,-0.1 0.790 120.5 32.4 -60.4 -27.2 35.6 26.8 38.7 52 53 A N S > S- 0 0 47 3,-0.2 3,-3.3 -4,-0.1 -1,-0.3 -0.838 70.7-163.7-133.8 93.8 37.8 23.9 39.9 53 54 A P T 3 S+ 0 0 86 0, 0.0 3,-0.4 0, 0.0 -2,-0.1 0.550 91.3 61.6 -53.5 -8.7 39.3 22.0 36.9 54 55 A E T 3 S+ 0 0 182 1,-0.2 3,-0.2 2,-0.1 -4,-0.1 0.456 98.0 57.3 -97.3 -3.7 40.1 19.2 39.4 55 56 A E < + 0 0 74 -3,-3.3 102,-0.2 1,-0.1 -1,-0.2 -0.381 67.9 114.9-120.7 51.1 36.4 18.7 40.1 56 57 A G + 0 0 44 -3,-0.4 2,-0.7 100,-0.1 -1,-0.1 0.286 50.1 94.6-102.4 8.8 35.2 18.0 36.6 57 58 A D + 0 0 102 -3,-0.2 100,-0.2 1,-0.1 -1,-0.0 -0.895 41.2 172.8-106.7 112.2 34.2 14.4 37.3 58 59 A L + 0 0 30 -2,-0.7 15,-0.3 16,-0.1 -1,-0.1 0.652 43.7 114.7 -89.2 -18.4 30.5 14.0 38.1 59 60 A N S S- 0 0 99 1,-0.1 -2,-0.1 15,-0.1 98,-0.0 -0.258 77.3-106.5 -56.2 135.2 30.6 10.2 38.1 60 61 A P - 0 0 71 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.468 33.0-128.6 -68.1 125.8 29.9 8.7 41.5 61 62 A P - 0 0 61 0, 0.0 11,-0.0 0, 0.0 5,-0.0 -0.004 53.7 -52.7 -61.7 177.8 33.0 7.2 43.2 62 63 A P > - 0 0 87 0, 0.0 3,-1.8 0, 0.0 0, 0.0 -0.243 49.7-120.4 -57.2 142.6 32.9 3.7 44.5 63 64 A E T 3 S+ 0 0 176 1,-0.3 3,-0.2 -3,-0.1 0, 0.0 0.766 112.9 65.3 -52.7 -26.4 30.0 2.9 46.9 64 65 A A T 3 S+ 0 0 105 1,-0.2 2,-0.6 0, 0.0 -1,-0.3 0.820 103.2 46.4 -67.8 -32.1 32.7 2.1 49.4 65 66 A K S < S+ 0 0 169 -3,-1.8 -1,-0.2 2,-0.0 2,-0.2 -0.873 75.2 105.5-122.2 104.3 34.0 5.6 49.5 66 67 A Q - 0 0 75 -2,-0.6 4,-0.1 -3,-0.2 -3,-0.0 -0.626 60.4-121.2-176.3 107.7 31.5 8.5 49.9 67 68 A V - 0 0 94 -2,-0.2 3,-0.1 2,-0.1 355,-0.1 0.162 31.6 -95.0 -54.6 169.8 30.8 10.5 53.1 68 69 A P S S+ 0 0 46 0, 0.0 2,-1.5 0, 0.0 354,-0.1 0.949 109.4 43.4 -50.3 -85.4 27.5 10.8 55.0 69 70 A V S S+ 0 0 17 349,-0.0 2,-0.3 2,-0.0 -2,-0.1 -0.614 92.0 102.2 -76.5 91.0 25.8 14.0 53.8 70 71 A S - 0 0 0 -2,-1.5 2,-0.3 -3,-0.1 302,-0.1 -0.958 47.0-161.7-164.6 152.8 26.3 13.8 50.0 71 72 A Y - 0 0 49 -2,-0.3 88,-2.4 2,-0.0 89,-0.4 -0.962 8.3-162.5-147.8 127.1 24.3 12.8 47.0 72 73 A Y B +H 158 0B 56 -2,-0.3 2,-0.1 86,-0.2 86,-0.1 -0.887 23.3 151.1-116.7 142.8 25.5 11.9 43.5 73 74 A D > - 0 0 46 84,-0.5 3,-1.6 -2,-0.4 -14,-0.1 -0.593 21.8-165.0-165.5 94.2 23.8 11.7 40.1 74 75 A S T 3 S+ 0 0 43 1,-0.3 -15,-0.1 -2,-0.1 -16,-0.1 0.688 88.8 56.8 -58.1 -20.0 26.0 12.3 37.2 75 76 A T T > S+ 0 0 81 -17,-0.1 3,-1.0 3,-0.0 -1,-0.3 0.607 75.5 115.9 -90.4 -13.1 23.0 12.8 34.9 76 77 A Y T < S+ 0 0 5 -3,-1.6 -29,-0.1 1,-0.2 -3,-0.1 -0.349 85.3 8.7 -61.5 133.3 21.3 15.7 36.9 77 78 A L T 3 S+ 0 0 3 -31,-0.1 -30,-0.4 -2,-0.1 -1,-0.2 0.854 93.2 116.0 65.9 40.0 21.2 18.9 34.9 78 79 A S < + 0 0 71 -3,-1.0 2,-0.3 -32,-0.1 -2,-0.1 0.533 59.0 69.9-110.9 -12.1 22.3 17.4 31.6 79 80 A T S > S- 0 0 65 -4,-0.2 4,-2.0 1,-0.1 5,-0.2 -0.755 82.5-120.3-109.4 156.0 19.2 17.9 29.5 80 81 A D H > S+ 0 0 77 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.840 113.3 54.9 -60.8 -35.0 17.6 21.1 28.1 81 82 A N H > S+ 0 0 123 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.928 108.9 48.1 -65.9 -42.6 14.4 20.6 30.0 82 83 A E H > S+ 0 0 49 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.891 111.9 49.5 -63.1 -40.1 16.3 20.3 33.3 83 84 A K H X S+ 0 0 21 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.861 110.1 51.2 -67.6 -35.6 18.3 23.5 32.5 84 85 A D H X S+ 0 0 36 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.924 113.1 45.0 -66.4 -44.0 15.0 25.3 31.7 85 86 A N H X S+ 0 0 35 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.862 111.6 53.7 -68.4 -35.5 13.5 24.2 35.0 86 87 A Y H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.936 109.4 47.9 -63.1 -47.1 16.8 25.1 36.8 87 88 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.936 114.0 46.1 -60.2 -47.5 16.7 28.6 35.4 88 89 A K H X S+ 0 0 58 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.855 113.0 50.8 -64.8 -36.5 13.0 29.1 36.3 89 90 A G H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.923 111.4 45.8 -68.1 -46.0 13.6 27.7 39.8 90 91 A V H X S+ 0 0 0 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.916 113.5 51.1 -63.3 -41.9 16.6 30.0 40.5 91 92 A T H X S+ 0 0 10 -4,-2.4 4,-2.1 -5,-0.3 -2,-0.2 0.923 108.5 51.2 -60.1 -45.9 14.7 33.0 39.1 92 93 A K H X S+ 0 0 24 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.887 108.8 51.2 -60.8 -40.4 11.7 32.2 41.3 93 94 A L H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.878 107.3 52.6 -67.6 -35.4 13.8 32.0 44.4 94 95 A F H X S+ 0 0 0 -4,-2.0 4,-3.0 1,-0.2 -1,-0.2 0.901 110.7 48.9 -65.1 -37.8 15.4 35.4 43.7 95 96 A E H X S+ 0 0 19 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.894 109.8 50.8 -67.7 -39.0 11.9 36.8 43.4 96 97 A R H < S+ 0 0 5 -4,-2.3 4,-0.3 2,-0.2 -2,-0.2 0.927 114.5 44.4 -63.4 -43.8 10.9 35.2 46.7 97 98 A I H >< S+ 0 0 0 -4,-2.5 3,-1.6 1,-0.2 6,-0.4 0.939 113.5 49.5 -65.1 -47.6 14.0 36.7 48.4 98 99 A Y H 3< S+ 0 0 77 -4,-3.0 -1,-0.2 1,-0.3 6,-0.2 0.755 97.8 70.0 -64.3 -25.3 13.5 40.1 46.7 99 100 A S T 3< S+ 0 0 64 -4,-1.7 2,-0.3 -5,-0.2 -1,-0.3 0.581 90.9 73.0 -69.9 -10.6 9.8 40.2 47.8 100 101 A T S <> S- 0 0 16 -3,-1.6 4,-2.5 -4,-0.3 5,-0.2 -0.770 86.9-126.3-102.8 151.0 10.9 40.6 51.4 101 102 A D H > S+ 0 0 100 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 0.925 112.8 50.2 -61.6 -40.2 12.4 43.9 52.8 102 103 A L H > S+ 0 0 4 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.906 111.4 47.6 -63.6 -42.6 15.4 42.0 54.1 103 104 A G H > S+ 0 0 0 -6,-0.4 4,-2.8 2,-0.2 5,-0.3 0.879 110.4 51.8 -66.1 -38.5 16.0 40.2 50.7 104 105 A R H X S+ 0 0 96 -4,-2.5 4,-1.8 -7,-0.3 -1,-0.2 0.906 111.4 48.5 -63.8 -39.9 15.7 43.5 48.9 105 106 A M H X S+ 0 0 52 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.944 113.4 46.2 -65.3 -48.2 18.3 45.0 51.2 106 107 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.927 113.4 47.5 -61.3 -47.6 20.7 42.1 50.8 107 108 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.851 111.0 52.6 -65.0 -33.0 20.4 42.0 47.0 108 109 A T H X S+ 0 0 42 -4,-1.8 4,-2.2 -5,-0.3 -1,-0.2 0.930 109.7 48.5 -66.9 -43.4 20.9 45.7 46.8 109 110 A S H X S+ 0 0 15 -4,-2.2 4,-1.1 1,-0.2 -2,-0.2 0.901 111.4 51.3 -61.7 -39.8 24.0 45.4 48.9 110 111 A I H < S+ 0 0 0 -4,-2.4 3,-0.3 2,-0.2 -2,-0.2 0.926 109.8 47.7 -64.4 -44.4 25.2 42.6 46.6 111 112 A V H < S+ 0 0 22 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.880 114.3 47.1 -65.8 -36.4 24.6 44.6 43.4 112 113 A R H < S+ 0 0 140 -4,-2.2 2,-1.6 1,-0.2 -1,-0.2 0.686 91.1 88.4 -76.9 -16.8 26.5 47.6 44.9 113 114 A G < + 0 0 0 -4,-1.1 -1,-0.2 -3,-0.3 3,-0.1 -0.202 59.7 173.0 -80.3 49.1 29.3 45.4 46.1 114 115 A I - 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