==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-JAN-11 3QJ0 . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR A.A.THOMPSON,G.W.HAN,R.C.STEVENS . 395 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18116.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 63.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 11.4 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 . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 . 36 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 24.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 1 0 0 1 1 0 1 1 2 1 0 0 1 0 0 1 0 0 0 0 0 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 . 4 3 4 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 ANTIPARALLEL BRIDGES PER LADDER . 2 2 0 0 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 G 0 0 86 0, 0.0 3,-0.2 0, 0.0 94,-0.1 0.000 360.0 360.0 360.0 114.1 -15.8 20.0 -28.1 2 3 A F + 0 0 10 1,-0.3 2,-0.6 89,-0.1 93,-0.0 0.869 360.0 36.3 -71.6 -37.9 -15.2 19.8 -24.3 3 4 A V + 0 0 2 88,-0.2 -1,-0.3 1,-0.1 35,-0.1 -0.935 68.0 173.9-115.9 105.4 -18.5 17.9 -23.9 4 5 A N + 0 0 141 -2,-0.6 2,-0.7 33,-0.3 -1,-0.1 0.695 62.7 71.9 -89.9 -19.1 -18.9 15.5 -26.8 5 6 A K S S- 0 0 97 32,-0.3 2,-1.6 1,-0.0 -1,-0.1 -0.885 72.4-150.6 -96.0 116.2 -22.1 13.7 -25.5 6 7 A Q - 0 0 119 -2,-0.7 82,-0.1 85,-0.0 -2,-0.0 -0.604 27.0-155.8 -85.6 80.8 -25.1 15.9 -25.7 7 8 A F - 0 0 8 -2,-1.6 2,-0.4 80,-0.1 84,-0.1 -0.083 12.0-153.2 -61.1 150.7 -26.9 14.4 -22.7 8 9 A N > - 0 0 60 1,-0.1 3,-2.2 79,-0.1 76,-0.1 -0.984 24.5-122.9-121.0 141.2 -30.7 14.5 -22.2 9 10 A Y T 3 S+ 0 0 13 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.856 109.4 49.2 -53.2 -39.4 -32.0 14.3 -18.7 10 11 A K T 3 S+ 0 0 178 70,-0.1 -1,-0.3 -3,-0.1 3,-0.1 0.462 80.0 130.1 -83.4 -0.2 -34.2 11.2 -19.3 11 12 A D S < S- 0 0 48 -3,-2.2 3,-0.1 1,-0.1 -4,-0.0 -0.269 70.8 -93.8 -53.0 137.0 -31.4 9.2 -21.0 12 13 A P - 0 0 106 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.224 39.9-105.9 -53.9 138.4 -31.0 5.7 -19.5 13 14 A V - 0 0 70 1,-0.2 6,-0.2 -3,-0.1 7,-0.1 -0.591 36.5-178.2 -69.5 107.5 -28.4 5.3 -16.8 14 15 A N - 0 0 76 -2,-0.8 -1,-0.2 4,-0.2 5,-0.2 0.425 37.8-126.6 -90.1 -0.7 -25.6 3.5 -18.5 15 16 A G S S+ 0 0 19 3,-2.2 4,-0.1 1,-0.1 -2,-0.1 0.278 93.9 69.8 78.6 -11.5 -23.6 3.4 -15.3 16 17 A V S S- 0 0 92 2,-0.2 -1,-0.1 20,-0.0 3,-0.1 0.860 122.4 -5.5-101.9 -56.5 -20.5 5.0 -16.8 17 18 A D S S+ 0 0 20 1,-0.2 19,-2.1 18,-0.1 2,-0.3 0.263 133.4 54.2-124.5 7.2 -21.3 8.7 -17.5 18 19 A I E S+A 35 0A 6 17,-0.2 -3,-2.2 2,-0.1 2,-0.3 -0.894 77.8 125.4-138.9 111.8 -25.0 8.6 -16.6 19 20 A A E -A 34 0A 1 15,-1.9 15,-2.9 -2,-0.3 2,-0.5 -0.989 61.2 -98.3-159.0 163.0 -25.9 7.3 -13.2 20 21 A Y E +A 33 0A 88 -2,-0.3 117,-2.5 13,-0.2 2,-0.3 -0.804 53.4 175.1 -85.9 128.6 -27.5 7.7 -9.8 21 22 A I E -AB 32 136A 0 11,-2.5 11,-2.1 -2,-0.5 2,-0.4 -0.867 29.4-142.5-132.3 162.5 -24.9 8.8 -7.3 22 23 A K E - B 0 135A 45 113,-2.1 113,-2.3 -2,-0.3 8,-0.0 -0.958 21.9-133.9-120.7 149.4 -24.4 9.9 -3.7 23 24 A I > - 0 0 10 -2,-0.4 2,-2.8 111,-0.2 3,-0.6 -0.734 32.5 -98.9-100.9 155.0 -21.9 12.6 -2.6 24 25 A P T 3 S+ 0 0 22 0, 0.0 110,-0.0 0, 0.0 -1,-0.0 -0.331 85.3 112.9 -74.6 65.0 -19.6 12.2 0.3 25 26 A N T 3 S- 0 0 39 -2,-2.8 106,-0.1 142,-0.0 26,-0.0 0.758 72.1-134.2-102.6 -32.3 -21.6 14.1 2.8 26 27 A A S < S+ 0 0 108 -3,-0.6 0, 0.0 3,-0.0 0, 0.0 0.794 70.9 120.9 77.5 31.6 -22.6 11.3 5.2 27 28 A G S S- 0 0 37 -4,-0.3 25,-0.0 23,-0.1 24,-0.0 0.024 79.9-121.4-111.1 23.1 -26.1 12.5 5.3 28 29 A Q - 0 0 176 1,-0.1 -6,-0.0 -6,-0.0 0, 0.0 0.796 47.8-178.1 39.2 45.0 -27.5 9.2 3.9 29 30 A M - 0 0 25 -6,-0.2 -1,-0.1 1,-0.1 21,-0.0 -0.027 32.0-104.2 -60.6 168.2 -29.1 11.0 0.9 30 31 A Q - 0 0 159 1,-0.1 -9,-0.1 -8,-0.0 -1,-0.1 -0.841 49.9 -95.2 -91.4 136.8 -31.1 9.3 -1.7 31 32 A P - 0 0 35 0, 0.0 2,-0.3 0, 0.0 -9,-0.2 -0.191 41.8-154.1 -52.0 138.6 -29.2 8.8 -5.0 32 33 A V E -A 21 0A 11 -11,-2.1 -11,-2.5 -13,-0.1 2,-0.3 -0.840 24.1-100.2-113.9 155.2 -29.7 11.6 -7.6 33 34 A K E +A 20 0A 14 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.617 48.0 178.6 -77.1 131.6 -29.3 11.4 -11.3 34 35 A A E -A 19 0A 0 -15,-2.9 -15,-1.9 -2,-0.3 2,-0.4 -0.896 20.5-145.2-134.8 162.0 -25.9 12.8 -12.5 35 36 A F E -AC 18 43A 0 8,-2.2 8,-2.7 -2,-0.3 2,-0.9 -0.979 9.9-143.8-136.5 118.8 -24.1 13.2 -15.8 36 37 A K E + C 0 42A 46 -19,-2.1 6,-0.2 -2,-0.4 3,-0.1 -0.726 23.0 175.4 -80.9 106.4 -20.3 12.9 -16.3 37 38 A I E - 0 0 7 4,-1.4 -33,-0.3 -2,-0.9 2,-0.3 0.644 64.3 -3.5 -92.2 -14.0 -19.7 15.6 -19.0 38 39 A H E > S- C 0 41A 55 3,-1.3 3,-2.8 -35,-0.1 -1,-0.2 -0.962 99.0 -58.6-167.3 158.2 -15.9 15.3 -19.1 39 40 A N T 3 S- 0 0 84 -2,-0.3 109,-0.1 1,-0.3 3,-0.1 -0.231 124.7 -1.6 -44.0 123.2 -13.1 13.4 -17.4 40 41 A K T 3 S+ 0 0 46 107,-0.2 110,-2.4 1,-0.1 109,-2.0 0.467 113.9 104.3 70.9 1.4 -13.3 14.3 -13.6 41 42 A I E < +Cd 38 150A 0 -3,-2.8 -4,-1.4 108,-0.2 -3,-1.3 -0.941 45.0 179.4-124.6 117.6 -16.3 16.6 -14.1 42 43 A W E -Cd 36 151A 0 108,-3.2 110,-2.6 -2,-0.5 2,-0.4 -0.827 15.6-149.0-113.1 153.9 -19.9 15.8 -13.2 43 44 A V E -Cd 35 152A 0 -8,-2.7 -8,-2.2 -2,-0.3 110,-0.2 -0.975 6.7-168.4-119.0 130.4 -23.1 17.7 -13.5 44 45 A I E - d 0 153A 1 108,-3.6 2,-1.9 -2,-0.4 110,-1.1 -0.901 10.0-156.1-119.8 103.5 -26.0 17.3 -11.0 45 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 -12,-0.1 -0.503 58.8 98.6 -77.2 73.7 -29.3 18.9 -12.2 46 47 A E E S- 0 0 36 -2,-1.9 108,-1.5 -14,-0.1 2,-0.2 -0.979 82.9 -94.0-151.1 152.2 -30.9 19.3 -8.7 47 48 A R E - d 0 154A 12 30,-0.4 2,-1.7 -2,-0.3 109,-0.2 -0.514 52.1-108.5 -63.7 137.0 -31.2 22.0 -6.1 48 49 A D + 0 0 0 107,-1.0 109,-0.2 106,-0.5 4,-0.1 -0.510 67.9 135.7 -80.7 88.8 -28.3 21.7 -3.7 49 50 A T + 0 0 43 -2,-1.7 -1,-0.2 107,-0.1 6,-0.1 -0.003 67.7 65.3-108.3 25.9 -29.8 20.3 -0.4 50 51 A F S S+ 0 0 29 -21,-0.0 -23,-0.1 5,-0.0 -2,-0.1 0.780 82.7 59.9-117.0 -42.0 -26.9 17.9 -0.2 51 52 A T S S+ 0 0 12 1,-0.3 3,-0.1 4,-0.1 -2,-0.1 0.820 120.0 29.2 -67.1 -26.9 -23.5 19.5 0.3 52 53 A N > - 0 0 47 3,-0.2 3,-1.5 -4,-0.1 -1,-0.3 -0.927 62.0-169.4-135.4 109.6 -24.8 21.1 3.5 53 54 A P T 3 S+ 0 0 85 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.761 84.4 76.9 -68.1 -22.3 -27.5 19.3 5.5 54 55 A E T 3 S+ 0 0 175 1,-0.3 2,-0.2 -3,-0.1 3,-0.1 0.538 101.2 43.1 -61.2 -7.6 -27.8 22.5 7.6 55 56 A E < + 0 0 67 -3,-1.5 -1,-0.3 1,-0.1 -3,-0.2 -0.598 60.1 132.4-145.3 78.4 -29.8 23.8 4.6 56 57 A G + 0 0 51 -3,-0.5 2,-0.6 -2,-0.2 -7,-0.1 0.236 53.8 95.1-106.3 8.7 -32.2 21.4 3.1 57 58 A D - 0 0 103 2,-0.1 2,-0.8 -3,-0.1 100,-0.2 -0.905 58.3-160.7-107.0 115.8 -35.0 23.9 3.0 58 59 A L + 0 0 30 -2,-0.6 15,-0.1 16,-0.1 101,-0.1 -0.171 57.8 115.3 -83.7 42.0 -35.5 25.8 -0.3 59 60 A N S S- 0 0 85 -2,-0.8 99,-0.1 14,-0.1 -2,-0.1 -0.850 70.8 -98.0-117.6 152.3 -37.4 28.5 1.6 60 61 A P - 0 0 57 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 -0.268 33.2-116.4 -64.0 146.0 -36.7 32.2 2.3 61 62 A P - 0 0 50 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.603 38.8-102.7 -76.6 149.7 -35.2 33.5 5.5 62 63 A P S S+ 0 0 136 0, 0.0 2,-0.4 0, 0.0 335,-0.0 0.810 108.3 35.2 -50.9 -46.2 -37.5 35.8 7.4 63 64 A E S S- 0 0 161 1,-0.0 2,-0.1 0, 0.0 3,-0.1 -0.875 94.2-113.7-105.7 143.4 -35.7 39.0 6.4 64 65 A A - 0 0 26 333,-0.9 2,-0.2 -2,-0.4 333,-0.1 -0.430 36.8 -99.3 -71.3 146.4 -34.2 39.4 2.9 65 66 A K - 0 0 73 1,-0.1 5,-0.2 -2,-0.1 -1,-0.1 -0.472 27.0-136.0 -62.4 135.3 -30.4 39.7 2.7 66 67 A Q S S+ 0 0 172 1,-0.2 -1,-0.1 -2,-0.2 4,-0.1 0.916 76.9 58.4 -62.3 -45.3 -29.5 43.4 2.3 67 68 A V S S+ 0 0 76 2,-0.1 -1,-0.2 -3,-0.0 2,-0.2 -0.993 93.8 13.9-150.6 149.4 -26.9 42.5 -0.4 68 69 A P S S- 0 0 60 0, 0.0 280,-0.1 0, 0.0 -3,-0.1 0.621 93.8 -84.0 -84.0-160.3 -26.6 41.3 -3.0 69 70 A V - 0 0 10 278,-0.2 2,-0.3 -2,-0.2 -2,-0.1 -0.325 49.0-161.2 -60.1 140.2 -29.9 40.7 -4.8 70 71 A S - 0 0 2 326,-0.3 326,-1.9 -5,-0.2 2,-0.3 -0.912 8.7-167.8-124.4 153.5 -31.6 37.4 -3.7 71 72 A Y - 0 0 21 -2,-0.3 88,-2.5 324,-0.2 89,-0.4 -0.977 1.6-164.2-146.1 134.0 -34.3 35.3 -5.3 72 73 A Y B +H 158 0B 25 -2,-0.3 2,-0.2 86,-0.2 86,-0.1 -0.945 21.8 150.8-124.4 135.9 -36.4 32.4 -4.1 73 74 A D > - 0 0 53 84,-0.5 3,-1.6 -2,-0.4 -14,-0.1 -0.657 22.0-165.0-161.9 96.1 -38.5 29.8 -5.8 74 75 A S T 3 S+ 0 0 62 1,-0.3 -16,-0.1 -2,-0.2 -27,-0.1 0.626 89.8 52.0 -63.0 -14.4 -38.8 26.5 -4.1 75 76 A T T > S+ 0 0 80 -17,-0.0 3,-1.3 2,-0.0 -1,-0.3 0.537 77.5 116.6-101.5 -9.2 -40.1 24.8 -7.3 76 77 A Y T < S+ 0 0 3 -3,-1.6 -29,-0.1 1,-0.3 -3,-0.1 -0.398 86.1 10.6 -60.2 135.3 -37.4 25.9 -9.7 77 78 A L T 3 S+ 0 0 2 -31,-0.1 -30,-0.4 1,-0.1 -1,-0.3 0.811 92.8 117.5 66.3 33.8 -35.5 22.9 -11.0 78 79 A S < + 0 0 70 -3,-1.3 2,-0.3 -32,-0.1 -2,-0.1 0.417 59.3 72.2-105.4 -1.5 -38.0 20.4 -9.7 79 80 A T S > S- 0 0 59 -4,-0.2 4,-2.6 1,-0.1 5,-0.2 -0.830 82.0-122.7-119.6 154.1 -39.1 19.0 -13.0 80 81 A D H > S+ 0 0 97 -2,-0.3 4,-2.0 1,-0.2 -71,-0.2 0.775 112.4 56.5 -64.2 -26.9 -37.4 16.7 -15.6 81 82 A N H > S+ 0 0 132 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.920 110.2 42.0 -72.7 -40.2 -37.8 19.4 -18.2 82 83 A E H > S+ 0 0 47 2,-0.2 4,-3.5 1,-0.2 5,-0.2 0.891 114.2 53.3 -67.9 -40.7 -36.0 22.1 -16.2 83 84 A K H X S+ 0 0 20 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.895 110.5 47.5 -61.5 -39.0 -33.4 19.5 -15.2 84 85 A D H X S+ 0 0 30 -4,-2.0 4,-2.2 -5,-0.2 -1,-0.2 0.905 114.3 45.6 -68.2 -40.6 -32.9 18.7 -18.9 85 86 A N H X S+ 0 0 37 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.888 111.8 52.2 -69.6 -36.2 -32.7 22.4 -19.8 86 87 A Y H X S+ 0 0 0 -4,-3.5 4,-2.7 2,-0.2 5,-0.3 0.935 109.6 50.1 -61.2 -47.5 -30.3 23.0 -16.9 87 88 A L H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.945 112.8 45.4 -58.9 -48.6 -28.1 20.2 -18.1 88 89 A K H X S+ 0 0 70 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.807 113.3 50.6 -68.1 -28.9 -28.1 21.5 -21.7 89 90 A G H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.938 109.8 48.2 -72.4 -49.5 -27.4 25.1 -20.5 90 91 A V H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.937 112.3 51.7 -52.9 -47.5 -24.5 24.2 -18.2 91 92 A T H X S+ 0 0 8 -4,-2.1 4,-1.8 -5,-0.3 -1,-0.2 0.876 108.3 50.0 -58.5 -44.1 -23.0 22.1 -21.1 92 93 A K H X S+ 0 0 28 -4,-1.6 4,-1.8 1,-0.2 -1,-0.2 0.841 108.0 53.9 -66.5 -33.2 -23.3 25.0 -23.6 93 94 A L H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.877 106.1 52.7 -68.7 -37.2 -21.5 27.3 -21.2 94 95 A F H X S+ 0 0 0 -4,-2.0 4,-2.9 2,-0.2 5,-0.2 0.939 108.3 51.0 -59.7 -41.6 -18.6 24.9 -20.9 95 96 A E H X S+ 0 0 31 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.913 109.0 50.9 -64.8 -39.5 -18.3 24.9 -24.7 96 97 A R H < S+ 0 0 2 -4,-1.8 4,-0.4 2,-0.2 -1,-0.2 0.893 112.2 45.6 -62.4 -45.6 -18.2 28.7 -24.7 97 98 A I H >< S+ 0 0 0 -4,-2.3 3,-1.3 1,-0.2 7,-0.5 0.926 113.9 50.6 -60.4 -44.0 -15.5 28.8 -22.1 98 99 A Y H 3< S+ 0 0 48 -4,-2.9 6,-0.3 1,-0.3 -2,-0.2 0.835 97.1 68.7 -63.2 -32.8 -13.6 26.0 -24.0 99 100 A S T 3< S+ 0 0 48 -4,-2.0 -1,-0.3 -5,-0.2 2,-0.3 0.659 93.8 70.4 -67.1 -14.5 -13.9 27.9 -27.2 100 101 A T S <> S- 0 0 13 -3,-1.3 4,-2.3 -4,-0.4 5,-0.1 -0.691 84.8-128.5 -98.7 157.2 -11.5 30.5 -25.9 101 102 A D H > S+ 0 0 110 -2,-0.3 4,-1.4 2,-0.2 5,-0.1 0.818 109.1 53.6 -74.0 -30.7 -7.8 30.0 -25.3 102 103 A L H > S+ 0 0 8 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.923 113.0 43.5 -67.1 -42.9 -8.0 31.2 -21.7 103 104 A G H > S+ 0 0 0 -6,-0.5 4,-3.4 2,-0.2 5,-0.3 0.927 107.8 56.7 -70.6 -47.7 -10.8 28.8 -20.9 104 105 A R H X S+ 0 0 106 -4,-2.3 4,-1.7 -7,-0.5 -1,-0.2 0.873 111.3 46.5 -48.9 -39.8 -9.3 25.8 -22.6 105 106 A M H X S+ 0 0 82 -4,-1.4 4,-2.5 2,-0.2 -1,-0.2 0.882 111.9 49.7 -71.5 -40.1 -6.3 26.4 -20.4 106 107 A L H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.933 110.9 49.1 -64.5 -46.6 -8.4 26.8 -17.2 107 108 A L H X S+ 0 0 0 -4,-3.4 4,-2.6 2,-0.2 -1,-0.2 0.889 111.0 50.5 -62.3 -39.0 -10.3 23.6 -18.0 108 109 A T H X S+ 0 0 61 -4,-1.7 4,-2.0 -5,-0.3 5,-0.2 0.968 109.6 49.6 -62.9 -51.1 -7.1 21.7 -18.6 109 110 A S H X S+ 0 0 16 -4,-2.5 4,-0.8 1,-0.2 -2,-0.2 0.897 112.6 49.6 -53.1 -42.1 -5.6 22.9 -15.3 110 111 A I H >< S+ 0 0 0 -4,-2.5 3,-0.6 1,-0.2 -1,-0.2 0.925 108.3 51.5 -62.4 -45.4 -8.9 21.9 -13.6 111 112 A V H 3< S+ 0 0 25 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.836 114.8 42.1 -65.6 -29.3 -8.9 18.4 -15.1 112 113 A R H 3< S+ 0 0 101 -4,-2.0 2,-1.5 1,-0.2 -1,-0.2 0.541 87.7 96.0 -95.9 -4.4 -5.3 17.7 -14.0 113 114 A G << + 0 0 0 -4,-0.8 -1,-0.2 -3,-0.6 3,-0.1 -0.215 57.3 176.1 -80.0 48.5 -5.8 19.2 -10.6 114 115 A I - 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