==== 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 3QW7 . 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) . 18493.0 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 . 38 8.9 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 0 121 0, 0.0 3,-0.1 0, 0.0 94,-0.0 0.000 360.0 360.0 360.0 152.9 9.5 42.4 39.8 2 3 A F + 0 0 6 1,-0.2 2,-0.7 89,-0.1 93,-0.0 0.863 360.0 47.1 -69.2 -37.1 13.2 41.7 40.4 3 4 A V S S- 0 0 5 1,-0.1 -1,-0.2 88,-0.1 35,-0.1 -0.907 71.2-169.7-109.2 104.2 13.5 39.8 37.1 4 5 A N S S+ 0 0 143 -2,-0.7 2,-0.4 33,-0.4 -1,-0.1 0.794 71.1 56.7 -63.8 -30.3 11.8 41.8 34.4 5 6 A K S S- 0 0 91 32,-0.3 2,-1.4 -4,-0.0 -1,-0.1 -0.891 70.9-145.7-110.3 134.1 11.9 39.0 31.9 6 7 A Q - 0 0 115 -2,-0.4 82,-0.1 85,-0.0 -2,-0.0 -0.690 35.5-154.7 -95.0 81.6 10.4 35.5 32.4 7 8 A F - 0 0 6 -2,-1.4 2,-0.4 80,-0.1 84,-0.1 -0.150 12.8-151.7 -58.5 148.2 13.1 33.7 30.4 8 9 A N > - 0 0 71 1,-0.1 3,-2.0 79,-0.1 76,-0.1 -0.954 22.8-127.5-117.4 138.1 12.7 30.4 28.7 9 10 A Y T 3 S+ 0 0 13 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.860 109.2 53.2 -56.8 -35.3 15.8 28.3 28.4 10 11 A K T 3 S+ 0 0 126 70,-0.1 -1,-0.3 -3,-0.0 3,-0.1 0.402 77.6 126.8 -82.0 2.9 15.2 27.9 24.6 11 12 A D S < S- 0 0 43 -3,-2.0 -4,-0.0 1,-0.1 0, 0.0 -0.358 72.6 -98.4 -60.2 138.9 14.9 31.7 24.0 12 13 A P - 0 0 107 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.256 39.7-106.3 -60.5 143.7 17.3 32.7 21.2 13 14 A V - 0 0 70 1,-0.1 6,-0.2 -3,-0.1 20,-0.0 -0.395 33.2-179.5 -69.2 148.8 20.6 34.3 22.3 14 15 A N - 0 0 56 4,-3.3 5,-0.2 -2,-0.1 -1,-0.1 0.345 42.5-119.0-128.5 -1.3 20.9 38.0 21.8 15 16 A G S S+ 0 0 5 3,-2.0 4,-0.2 123,-0.2 125,-0.1 0.564 99.5 66.8 73.1 6.7 24.4 38.6 23.1 16 17 A V S S- 0 0 84 2,-0.5 3,-0.1 122,-0.1 -1,-0.1 0.648 121.6 -7.7-120.3 -71.8 23.1 40.9 25.9 17 18 A D S S+ 0 0 27 1,-0.3 19,-2.5 18,-0.1 2,-0.4 0.423 137.2 47.0-111.5 -0.6 21.0 39.2 28.5 18 19 A I E S+A 35 0A 8 17,-0.2 -4,-3.3 2,-0.1 -3,-2.0 -0.927 86.4 128.8-136.1 106.9 20.8 35.8 26.8 19 20 A A E -A 34 0A 1 15,-2.1 15,-3.1 -2,-0.4 2,-0.5 -0.991 61.3-102.3-158.6 164.6 24.2 34.8 25.6 20 21 A Y E +A 33 0A 106 117,-0.3 117,-2.5 -2,-0.3 2,-0.3 -0.789 50.6 176.1 -90.3 131.9 27.0 32.2 25.5 21 22 A I E -AB 32 136A 1 11,-2.5 11,-2.2 -2,-0.5 2,-0.4 -0.869 27.1-145.1-135.9 167.9 29.7 33.1 28.0 22 23 A K E - B 0 135A 57 113,-1.9 113,-2.8 -2,-0.3 6,-0.0 -0.979 18.5-140.0-132.0 143.8 33.0 31.9 29.4 23 24 A I - 0 0 9 -2,-0.4 2,-2.3 111,-0.2 4,-0.3 -0.787 26.6-107.3-106.6 151.7 34.2 32.5 33.0 24 25 A P + 0 0 33 0, 0.0 109,-0.0 0, 0.0 110,-0.0 -0.408 62.0 141.8 -74.6 67.6 37.7 33.4 34.1 25 26 A N - 0 0 28 -2,-2.3 3,-0.1 2,-0.3 106,-0.0 0.232 68.9-118.3 -92.9 14.0 38.6 30.0 35.6 26 27 A A S S+ 0 0 111 1,-0.2 2,-0.2 -3,-0.1 -1,-0.0 0.567 89.1 84.0 61.6 7.3 42.2 30.3 34.3 27 28 A G S S- 0 0 38 -4,-0.3 2,-0.3 23,-0.1 -2,-0.3 -0.671 87.5 -85.9-127.6-176.6 41.4 27.1 32.3 28 29 A Q + 0 0 183 -2,-0.2 2,-0.3 -3,-0.1 -6,-0.0 -0.712 47.2 159.6 -96.3 146.2 39.7 26.2 29.0 29 30 A M - 0 0 20 -2,-0.3 3,-0.1 3,-0.0 21,-0.0 -0.982 39.7-111.7-160.1 152.6 36.0 25.7 28.6 30 31 A Q - 0 0 154 -2,-0.3 -9,-0.1 1,-0.1 0, 0.0 -0.610 53.8 -89.3 -83.8 149.1 33.3 25.7 25.9 31 32 A P - 0 0 40 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.251 42.5-151.8 -59.3 146.1 30.9 28.6 26.0 32 33 A V E -A 21 0A 11 -11,-2.2 -11,-2.5 -3,-0.1 2,-0.4 -0.938 21.0-108.7-121.6 145.3 27.8 28.0 28.2 33 34 A K E +A 20 0A 9 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.583 45.4 178.7 -74.5 127.2 24.3 29.6 27.7 34 35 A A E -A 19 0A 0 -15,-3.1 -15,-2.1 -2,-0.4 2,-0.4 -0.902 20.3-144.0-130.3 158.9 23.7 32.1 30.5 35 36 A F E -AC 18 43A 0 8,-2.5 8,-2.6 -2,-0.3 2,-0.9 -0.986 8.1-145.3-129.0 128.3 20.9 34.5 31.4 36 37 A K E + C 0 42A 53 -19,-2.5 6,-0.2 -2,-0.4 3,-0.1 -0.806 22.1 174.9 -92.3 105.2 21.2 38.0 32.9 37 38 A I E - 0 0 8 4,-1.1 -33,-0.4 -2,-0.9 2,-0.3 0.623 64.4 -2.1 -88.2 -12.7 18.2 38.2 35.2 38 39 A H E > S- C 0 41A 58 3,-1.4 3,-2.6 -35,-0.1 -1,-0.2 -0.965 99.4 -59.9-167.6 160.7 19.0 41.6 36.8 39 40 A N T 3 S+ 0 0 92 -2,-0.3 109,-0.1 1,-0.3 3,-0.1 -0.286 124.9 0.8 -51.0 128.0 21.7 44.3 36.7 40 41 A K T 3 S+ 0 0 32 107,-0.2 110,-2.2 1,-0.1 109,-2.2 0.466 113.4 102.5 70.0 5.6 25.0 42.5 37.8 41 42 A I E < +Cd 38 150A 0 -3,-2.6 -3,-1.4 108,-0.2 -4,-1.1 -0.969 43.9 176.6-129.7 123.9 23.3 39.1 38.3 42 43 A W E -Cd 36 151A 0 108,-2.7 110,-2.3 -2,-0.5 2,-0.4 -0.844 16.9-149.0-121.5 157.6 23.5 36.1 36.0 43 44 A V E -Cd 35 152A 0 -8,-2.6 -8,-2.5 -2,-0.3 110,-0.2 -0.995 4.9-167.1-127.6 128.7 22.2 32.5 36.0 44 45 A I E - d 0 153A 1 108,-3.0 2,-2.5 -2,-0.4 110,-1.0 -0.928 11.6-153.9-117.0 103.5 24.0 29.6 34.4 45 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.317 60.7 102.6 -75.1 59.4 21.7 26.5 34.2 46 47 A E E S- 0 0 36 -2,-2.5 108,-1.8 -14,-0.1 2,-0.2 -0.969 82.3 -99.1-138.9 153.5 24.6 24.1 34.1 47 48 A R E - d 0 154A 12 30,-0.4 2,-1.3 -2,-0.3 109,-0.2 -0.530 51.7-107.3 -68.1 139.2 26.3 21.8 36.7 48 49 A D + 0 0 0 106,-0.9 109,-0.2 107,-0.8 9,-0.1 -0.571 67.1 138.5 -78.9 94.6 29.4 23.6 37.9 49 50 A T + 0 0 42 -2,-1.3 -1,-0.2 7,-0.1 6,-0.1 0.028 67.0 66.9-115.5 20.3 32.3 21.9 36.3 50 51 A F S S+ 0 0 29 5,-0.0 -23,-0.1 -21,-0.0 6,-0.1 0.806 83.1 57.2-111.8 -42.2 33.9 25.3 35.7 51 52 A T S S+ 0 0 13 1,-0.2 -2,-0.1 4,-0.1 5,-0.1 0.797 112.3 41.2 -66.6 -28.8 34.9 27.2 38.8 52 53 A N > - 0 0 39 3,-0.2 3,-1.9 -4,-0.1 -1,-0.2 -0.963 65.8-158.3-125.4 116.7 37.2 24.4 40.1 53 54 A P G > S+ 0 0 112 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 0.764 97.1 56.9 -61.2 -25.9 39.5 22.5 37.7 54 55 A E G 3 S+ 0 0 174 1,-0.2 3,-0.1 2,-0.1 -5,-0.0 0.442 105.9 51.6 -85.3 -0.3 39.6 19.6 40.1 55 56 A E G < + 0 0 47 -3,-1.9 -1,-0.2 1,-0.1 -3,-0.2 -0.168 69.0 124.5-125.1 36.3 35.8 19.3 40.0 56 57 A G < + 0 0 40 -3,-0.8 2,-0.3 -6,-0.1 -7,-0.1 0.258 65.6 59.1 -82.0 13.4 35.5 19.2 36.2 57 58 A D S S- 0 0 77 2,-0.1 100,-0.3 -9,-0.1 -9,-0.0 -0.998 70.1-141.3-146.0 139.8 33.5 15.9 36.4 58 59 A L + 0 0 32 -2,-0.3 15,-0.1 16,-0.1 16,-0.1 0.207 63.4 129.3 -82.1 17.0 30.3 14.8 38.0 59 60 A N - 0 0 108 14,-0.1 -2,-0.1 15,-0.1 98,-0.1 -0.612 57.2-134.7 -75.4 121.7 32.0 11.5 38.7 60 61 A P - 0 0 69 0, 0.0 -2,-0.1 0, 0.0 -1,-0.0 -0.619 21.7-111.6 -81.9 135.0 31.6 10.6 42.4 61 62 A P - 0 0 52 0, 0.0 5,-0.2 0, 0.0 4,-0.2 -0.058 67.0 -42.6 -54.9 167.1 34.6 9.4 44.4 62 63 A P S S- 0 0 104 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.453 78.9 -89.2 4.8-123.3 34.7 5.8 45.5 63 64 A E S S+ 0 0 197 3,-0.0 0, 0.0 0, 0.0 0, 0.0 0.162 117.5 19.5-160.7 19.3 31.4 4.6 47.0 64 65 A A S S+ 0 0 98 -3,-0.0 0, 0.0 0, 0.0 0, 0.0 0.148 93.4 103.1-174.5 8.7 31.6 5.5 50.7 65 66 A K + 0 0 138 -4,-0.2 2,-0.2 2,-0.0 0, 0.0 0.698 69.3 74.4 -77.6 -22.2 34.4 8.0 50.6 66 67 A Q S S- 0 0 67 -5,-0.2 4,-0.1 1,-0.2 -3,-0.0 -0.579 89.8 -81.3-100.8 161.0 32.1 11.1 50.9 67 68 A V - 0 0 86 -2,-0.2 -1,-0.2 2,-0.1 355,-0.1 0.029 37.9-113.7 -50.7 154.3 30.1 12.7 53.8 68 69 A P S S+ 0 0 42 0, 0.0 2,-1.5 0, 0.0 -1,-0.1 0.921 109.1 62.9 -56.7 -49.1 26.7 11.4 54.9 69 70 A V S S+ 0 0 18 357,-0.1 2,-0.3 349,-0.1 -2,-0.1 -0.658 83.1 100.9 -84.8 89.2 25.0 14.5 53.7 70 71 A S - 0 0 5 -2,-1.5 2,-0.3 -4,-0.1 88,-0.1 -0.950 48.5-160.5-161.7 155.9 25.6 14.3 50.0 71 72 A Y - 0 0 49 -2,-0.3 88,-2.5 2,-0.0 89,-0.4 -0.950 7.4-161.6-150.1 126.7 23.6 13.3 47.0 72 73 A Y B +H 158 0B 65 -2,-0.3 86,-0.1 86,-0.2 2,-0.1 -0.888 25.0 147.8-116.7 143.5 24.9 12.3 43.5 73 74 A D > - 0 0 52 84,-0.5 3,-1.9 -2,-0.4 -14,-0.1 -0.547 23.1-164.7-168.7 92.2 23.2 12.0 40.1 74 75 A S T 3 S+ 0 0 71 1,-0.3 -16,-0.1 -16,-0.1 -15,-0.1 0.648 88.8 59.4 -58.4 -15.7 25.5 12.8 37.2 75 76 A T T > S+ 0 0 81 -17,-0.1 3,-1.0 3,-0.0 -1,-0.3 0.606 75.5 115.5 -91.3 -12.3 22.4 13.2 35.0 76 77 A Y T < S+ 0 0 4 -3,-1.9 -29,-0.1 1,-0.2 -3,-0.1 -0.356 85.0 7.7 -62.8 133.2 20.7 16.0 36.9 77 78 A L T 3 S+ 0 0 2 -2,-0.1 -30,-0.4 -31,-0.1 -1,-0.2 0.866 92.9 117.5 65.2 41.1 20.5 19.3 34.9 78 79 A S < + 0 0 74 -3,-1.0 2,-0.3 -32,-0.1 -2,-0.1 0.476 58.6 70.0-112.2 -7.6 21.6 17.7 31.7 79 80 A T S > S- 0 0 65 -4,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.765 82.4-119.2-112.7 159.8 18.5 18.3 29.6 80 81 A D H > S+ 0 0 83 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.879 113.5 53.2 -61.2 -41.1 16.8 21.4 28.2 81 82 A N H > S+ 0 0 121 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.903 109.8 48.9 -63.2 -39.7 13.6 20.9 30.1 82 83 A E H > S+ 0 0 51 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.911 112.1 47.9 -64.5 -43.0 15.6 20.6 33.4 83 84 A K H X S+ 0 0 22 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.863 110.3 52.5 -66.9 -35.1 17.5 23.8 32.6 84 85 A D H X S+ 0 0 35 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.947 113.5 43.3 -64.6 -47.0 14.3 25.6 31.7 85 86 A N H X S+ 0 0 39 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.842 111.3 55.0 -67.8 -33.0 12.8 24.6 35.1 86 87 A Y H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.934 109.8 47.2 -64.3 -45.6 16.0 25.4 36.9 87 88 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.926 114.5 45.5 -61.9 -46.9 15.9 28.9 35.4 88 89 A K H X S+ 0 0 35 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.862 113.7 50.8 -66.0 -35.9 12.3 29.4 36.3 89 90 A G H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.928 111.6 45.4 -68.2 -46.7 12.9 28.0 39.8 90 91 A V H X S+ 0 0 0 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.922 113.7 51.0 -63.3 -41.3 15.8 30.3 40.6 91 92 A T H X S+ 0 0 1 -4,-2.3 4,-2.1 -5,-0.2 -2,-0.2 0.926 108.3 51.9 -60.8 -45.2 13.9 33.3 39.2 92 93 A K H X S+ 0 0 19 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.884 108.2 51.2 -60.4 -39.7 10.9 32.5 41.3 93 94 A L H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.867 106.9 53.2 -68.1 -35.4 13.1 32.3 44.5 94 95 A F H X S+ 0 0 0 -4,-1.9 4,-3.1 1,-0.2 -1,-0.2 0.921 110.7 47.7 -64.4 -40.6 14.6 35.7 43.7 95 96 A E H X S+ 0 0 20 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.897 110.2 51.9 -65.9 -40.2 11.1 37.2 43.4 96 97 A R H < S+ 0 0 4 -4,-2.3 4,-0.3 2,-0.2 3,-0.2 0.940 114.2 43.3 -60.7 -45.8 10.1 35.5 46.7 97 98 A I H >< S+ 0 0 0 -4,-2.5 3,-1.6 1,-0.2 6,-0.4 0.946 113.9 50.6 -64.5 -46.9 13.1 37.0 48.4 98 99 A Y H 3< S+ 0 0 79 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.708 96.9 70.2 -65.1 -20.9 12.6 40.4 46.7 99 100 A S T 3< S+ 0 0 61 -4,-1.6 2,-0.3 -3,-0.2 -1,-0.3 0.588 91.7 71.5 -74.0 -9.6 8.9 40.4 47.8 100 101 A T S <> S- 0 0 17 -3,-1.6 4,-2.5 -4,-0.3 5,-0.2 -0.785 86.4-126.3-105.1 150.6 10.1 40.9 51.4 101 102 A D H > S+ 0 0 102 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.919 112.9 50.7 -61.3 -41.1 11.6 44.2 52.8 102 103 A L H > S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.899 110.9 48.3 -62.7 -41.3 14.6 42.2 54.1 103 104 A G H > S+ 0 0 0 -6,-0.4 4,-2.9 2,-0.2 5,-0.3 0.889 110.3 51.1 -66.5 -40.2 15.1 40.6 50.7 104 105 A R H X S+ 0 0 101 -4,-2.5 4,-2.1 -7,-0.3 -2,-0.2 0.914 111.2 49.1 -62.9 -41.6 14.8 43.9 48.9 105 106 A M H X S+ 0 0 52 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.945 113.6 45.8 -62.7 -47.9 17.4 45.3 51.3 106 107 A L H X S+ 0 0 1 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.922 113.4 47.7 -62.3 -47.8 19.8 42.4 50.8 107 108 A L H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 -1,-0.2 0.874 110.8 52.7 -63.9 -35.5 19.5 42.3 47.0 108 109 A T H X S+ 0 0 59 -4,-2.1 4,-2.2 -5,-0.3 -1,-0.2 0.940 109.6 48.8 -64.6 -44.0 20.0 46.1 46.8 109 110 A S H X S+ 0 0 13 -4,-2.3 4,-1.0 1,-0.2 -2,-0.2 0.897 111.2 51.1 -61.8 -39.0 23.2 45.7 48.9 110 111 A I H < S+ 0 0 0 -4,-2.3 3,-0.4 2,-0.2 -2,-0.2 0.931 109.8 47.9 -65.6 -44.3 24.4 42.9 46.6 111 112 A V H < S+ 0 0 21 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.876 114.2 47.1 -64.9 -35.2 23.8 44.9 43.4 112 113 A R H < S+ 0 0 95 -4,-2.2 2,-1.6 1,-0.2 -1,-0.2 0.672 91.1 90.0 -78.1 -16.3 25.6 47.9 44.9 113 114 A G < + 0 0 0 -4,-1.0 -1,-0.2 -3,-0.4 3,-0.1 -0.200 58.6 172.6 -79.2 48.0 28.4 45.6 46.0 114 115 A I - 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