==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE, TOXIN 11-JUL-08 3DS9 . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR J.E.ZUNIGA,T.FENN . 405 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18315.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 253 62.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 11.1 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 . 1 0.2 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 . 30 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 100 24.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.2 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 0 0 0 1 1 0 0 0 3 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 . 2 4 3 2 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 3 A F 0 0 38 0, 0.0 2,-0.7 0, 0.0 92,-0.0 0.000 360.0 360.0 360.0 -44.7 -13.3 19.1 4.2 2 4 A V - 0 0 12 1,-0.1 34,-0.2 87,-0.1 33,-0.1 -0.716 360.0-145.4 -87.9 116.7 -10.3 17.2 2.9 3 5 A N S S+ 0 0 98 32,-1.2 2,-0.3 -2,-0.7 -1,-0.1 0.864 73.9 22.7 -40.4 -57.9 -10.3 13.6 4.1 4 6 A K S S- 0 0 98 31,-0.1 2,-1.5 0, 0.0 -1,-0.0 -0.813 70.2-120.3-124.5 155.7 -6.5 13.2 4.5 5 7 A Q - 0 0 155 -2,-0.3 81,-0.1 84,-0.0 -2,-0.0 -0.590 48.6-160.3 -87.7 71.9 -3.3 15.2 5.1 6 8 A F - 0 0 5 -2,-1.5 2,-0.4 79,-0.1 83,-0.1 -0.219 14.4-158.3 -58.9 135.0 -1.7 13.9 1.8 7 9 A N > - 0 0 58 1,-0.1 3,-1.8 78,-0.0 75,-0.1 -0.910 27.0-123.9-101.4 147.1 2.0 14.1 1.3 8 10 A Y T 3 S+ 0 0 14 -2,-0.4 -1,-0.1 1,-0.3 71,-0.1 0.870 110.3 54.7 -56.7 -35.2 3.0 14.0 -2.4 9 11 A K T 3 S+ 0 0 116 69,-0.1 -1,-0.3 -3,-0.0 3,-0.1 0.467 76.0 127.5 -83.0 -1.6 5.2 11.0 -1.8 10 12 A D S < S- 0 0 39 -3,-1.8 -4,-0.0 1,-0.1 2,-0.0 -0.272 71.6 -98.3 -54.2 138.3 2.4 8.9 -0.2 11 13 A P - 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.329 39.6-104.9 -62.0 142.7 2.2 5.5 -1.9 12 14 A V + 0 0 75 1,-0.1 6,-0.2 -3,-0.1 19,-0.0 -0.309 34.8 177.7 -64.8 148.8 -0.5 5.0 -4.6 13 15 A N - 0 0 71 4,-2.8 5,-0.2 123,-0.0 -1,-0.1 0.267 42.6-121.0-136.2 6.4 -3.5 3.0 -3.6 14 16 A G S S+ 0 0 13 3,-1.7 4,-0.2 1,-0.2 -2,-0.1 0.475 99.4 67.8 68.1 2.3 -5.6 3.2 -6.8 15 17 A V S S- 0 0 88 2,-0.5 -1,-0.2 19,-0.0 3,-0.1 0.735 121.7 -7.5-114.4 -70.4 -8.5 4.8 -4.8 16 18 A D S S+ 0 0 19 1,-0.3 18,-3.0 17,-0.1 2,-0.4 0.482 136.3 47.9-113.2 -6.1 -7.6 8.3 -3.6 17 19 A I E S+A 33 0A 5 16,-0.2 -4,-2.8 2,-0.0 -3,-1.7 -0.984 83.0 131.8-127.4 122.9 -4.0 8.3 -4.6 18 20 A A E -A 32 0A 0 14,-2.2 14,-3.2 -2,-0.4 2,-0.5 -0.997 59.3-104.3-164.4 157.3 -3.4 7.2 -8.1 19 21 A Y E -A 31 0A 100 -2,-0.3 116,-2.6 12,-0.3 2,-0.3 -0.839 51.1-179.6 -89.4 129.7 -1.8 7.6 -11.5 20 22 A I E -AB 30 134A 0 10,-2.6 10,-2.6 -2,-0.5 2,-0.4 -0.859 26.2-139.6-132.2 160.8 -4.5 8.9 -13.9 21 23 A K E - B 0 133A 72 112,-2.2 112,-2.6 -2,-0.3 7,-0.0 -0.967 17.7-139.9-121.8 142.6 -5.1 9.9 -17.5 22 24 A I - 0 0 5 -2,-0.4 110,-0.1 110,-0.2 107,-0.1 -0.715 33.8 -92.9 -98.5 146.2 -7.3 12.8 -18.6 23 25 A P + 0 0 10 0, 0.0 -1,-0.1 0, 0.0 106,-0.0 -0.278 51.0 153.2 -57.6 140.7 -9.6 12.7 -21.7 24 26 A N 0 0 74 1,-1.5 -2,-0.0 26,-0.1 105,-0.0 0.185 360.0 360.0 179.4 47.3 -8.1 13.8 -25.0 25 27 A A 0 0 109 0, 0.0 -1,-1.5 0, 0.0 140,-0.0 0.061 360.0 360.0-111.4 360.0 -10.1 12.0 -25.9 26 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 27 30 A M 0 0 62 0, 0.0 3,-0.1 0, 0.0 21,-0.0 0.000 360.0 360.0 360.0 143.7 -0.3 11.3 -22.2 28 31 A Q - 0 0 161 1,-0.1 -8,-0.1 -7,-0.0 2,-0.1 -0.508 360.0 -90.8 -69.7 152.6 1.6 9.4 -19.6 29 32 A P - 0 0 35 0, 0.0 2,-0.4 0, 0.0 -8,-0.2 -0.370 42.5-148.6 -62.7 143.5 -0.4 8.9 -16.4 30 33 A V E -A 20 0A 12 -10,-2.6 -10,-2.6 -3,-0.1 2,-0.3 -0.928 20.7-106.1-119.2 143.6 0.1 11.6 -13.7 31 34 A K E +A 19 0A 18 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.3 -0.504 46.9 177.8 -68.4 129.4 -0.1 11.2 -10.0 32 35 A A E -A 18 0A 0 -14,-3.2 -14,-2.2 -2,-0.3 2,-0.4 -0.940 20.9-143.0-136.7 155.2 -3.3 12.6 -8.6 33 36 A F E -AC 17 41A 0 8,-2.6 8,-2.7 -2,-0.3 2,-1.1 -0.971 9.6-142.8-126.2 128.5 -5.0 12.9 -5.2 34 37 A K E + C 0 40A 44 -18,-3.0 6,-0.2 -2,-0.4 3,-0.1 -0.752 24.2 173.4 -89.3 97.9 -8.7 12.6 -4.4 35 38 A I E - 0 0 0 -2,-1.1 -32,-1.2 4,-1.0 2,-0.3 0.661 66.0 -2.6 -83.7 -15.8 -9.1 15.2 -1.7 36 39 A H E > S- C 0 39A 41 3,-1.6 3,-2.9 -34,-0.2 -1,-0.2 -0.973 97.5 -63.0-165.1 157.2 -12.9 14.9 -1.6 37 40 A N T 3 S+ 0 0 79 -2,-0.3 109,-0.1 1,-0.3 3,-0.1 -0.237 125.1 1.2 -43.1 124.4 -15.8 13.0 -3.2 38 41 A K T 3 S+ 0 0 48 107,-0.2 109,-2.4 1,-0.1 110,-2.2 0.440 114.5 102.0 74.5 1.4 -15.8 14.2 -6.9 39 42 A I E < +Cd 36 148A 0 -3,-2.9 -3,-1.6 108,-0.2 -4,-1.0 -0.957 45.1 177.6-129.6 119.6 -12.8 16.4 -6.4 40 43 A W E -Cd 34 149A 0 108,-2.6 110,-2.3 -2,-0.5 2,-0.4 -0.838 17.2-148.3-118.2 154.5 -9.2 15.7 -7.5 41 44 A V E -Cd 33 150A 0 -8,-2.7 -8,-2.6 -2,-0.3 110,-0.2 -0.988 6.8-169.3-122.4 129.1 -5.9 17.6 -7.3 42 45 A I E - d 0 151A 0 108,-3.2 2,-2.3 -2,-0.4 110,-0.9 -0.925 10.9-156.0-118.7 103.6 -3.2 17.1 -10.0 43 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.365 59.0 103.2 -78.9 60.0 0.1 18.8 -8.9 44 47 A E E S- 0 0 33 -2,-2.3 108,-1.8 -14,-0.1 -2,-0.1 -0.982 82.2 -98.3-136.4 150.1 1.4 19.1 -12.4 45 48 A R E - d 0 152A 10 30,-0.5 2,-1.4 -2,-0.3 109,-0.2 -0.457 52.4-105.6 -60.5 136.7 1.7 22.0 -14.9 46 49 A D + 0 0 0 106,-1.0 109,-0.2 107,-0.8 -1,-0.1 -0.556 68.1 138.6 -76.5 92.7 -1.3 21.7 -17.2 47 50 A T + 0 0 38 -2,-1.4 -1,-0.2 107,-0.1 -2,-0.1 0.012 68.0 63.4-109.6 24.7 0.1 20.4 -20.4 48 51 A F S S+ 0 0 25 4,-0.0 -2,-0.1 -21,-0.0 4,-0.1 0.779 81.4 60.1-121.9 -44.1 -2.9 18.0 -20.7 49 52 A T S S+ 0 0 16 1,-0.3 -2,-0.1 4,-0.1 115,-0.1 0.696 124.8 28.3 -70.5 -14.2 -6.3 19.7 -21.1 50 53 A N S > S- 0 0 64 3,-0.1 3,-2.5 1,-0.1 -1,-0.3 -0.686 78.4-162.8-145.3 85.7 -4.9 21.2 -24.2 51 54 A P T 3 S+ 0 0 73 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 0.672 86.0 63.6 -43.6 -33.4 -2.2 18.9 -25.7 52 55 A E T > S+ 0 0 125 1,-0.2 2,-2.0 2,-0.1 3,-0.6 0.823 87.8 73.2 -63.3 -34.9 -0.8 21.6 -27.9 53 56 A E T < + 0 0 69 -3,-2.5 -1,-0.2 1,-0.2 -3,-0.1 -0.421 58.3 118.4 -83.2 63.6 0.2 23.7 -24.8 54 57 A G T 3 + 0 0 40 -2,-2.0 2,-0.4 -3,-0.1 -1,-0.2 0.642 48.0 89.4-100.2 -21.3 3.1 21.5 -23.8 55 58 A D < - 0 0 106 -3,-0.6 100,-0.3 1,-0.1 -3,-0.0 -0.681 51.8-175.6 -78.6 127.1 5.8 24.1 -24.1 56 59 A L + 0 0 28 -2,-0.4 15,-0.4 98,-0.1 -1,-0.1 0.274 49.2 107.7-106.0 5.3 6.2 25.9 -20.8 57 60 A N S S- 0 0 85 1,-0.1 98,-0.1 14,-0.1 -2,-0.0 -0.490 86.9 -89.0 -78.9 154.6 8.8 28.4 -22.1 58 61 A P - 0 0 77 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.453 49.2-131.2 -60.5 132.3 7.8 32.1 -22.7 59 62 A P > - 0 0 58 0, 0.0 3,-1.9 0, 0.0 -3,-0.0 -0.414 34.3 -77.3 -80.6 162.4 6.5 32.3 -26.2 60 63 A P T 3 S+ 0 0 115 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.334 121.3 17.1 -48.5 135.9 7.6 35.0 -28.7 61 64 A E T 3 S+ 0 0 184 1,-0.2 0, 0.0 -3,-0.1 0, 0.0 0.582 89.5 170.8 73.0 12.1 5.9 38.3 -27.9 62 65 A A < - 0 0 37 -3,-1.9 -1,-0.2 1,-0.1 2,-0.1 -0.080 32.6-118.0 -46.5 148.7 4.9 37.2 -24.3 63 66 A K - 0 0 111 1,-0.1 2,-0.2 4,-0.0 -1,-0.1 -0.333 30.7-130.1 -77.5 174.9 3.5 39.8 -21.9 64 67 A Q >> - 0 0 157 1,-0.1 3,-2.5 -2,-0.1 4,-1.1 -0.744 39.6 -31.2-123.7 170.5 5.4 40.6 -18.7 65 68 A V T 34 S+ 0 0 31 1,-0.3 -1,-0.1 2,-0.3 4,-0.1 -0.310 119.3 27.0 -53.6 142.3 4.6 40.9 -15.0 66 69 A P T 34 S+ 0 0 30 0, 0.0 -1,-0.3 0, 0.0 290,-0.2 -0.919 129.3 45.1 -95.3 20.0 2.1 41.7 -13.7 67 70 A V T <4 S+ 0 0 25 -3,-2.5 2,-0.3 1,-0.3 -2,-0.3 0.891 126.6 1.0 -83.9 -46.1 0.1 40.5 -16.7 68 71 A S < - 0 0 8 -4,-1.1 2,-0.3 341,-0.1 -1,-0.3 -0.921 58.1-161.4-138.8 163.7 1.9 37.2 -17.2 69 72 A Y - 0 0 37 -2,-0.3 88,-2.7 -5,-0.1 89,-0.4 -0.943 8.9-167.5-151.8 127.1 4.7 35.2 -15.6 70 73 A Y + 0 0 47 -2,-0.3 2,-0.2 86,-0.2 86,-0.1 -0.928 21.2 150.6-121.4 141.1 6.7 32.3 -17.2 71 74 A D > - 0 0 56 84,-0.5 3,-1.8 -15,-0.4 -14,-0.1 -0.588 25.8-160.4-167.5 97.3 9.1 29.8 -15.6 72 75 A S T 3 S+ 0 0 51 1,-0.3 -15,-0.1 -2,-0.2 -16,-0.1 0.650 91.5 58.5 -58.9 -16.3 9.3 26.4 -17.3 73 76 A T T > S+ 0 0 84 -17,-0.1 3,-1.0 3,-0.0 4,-0.3 0.609 74.8 114.2 -89.8 -19.7 10.8 25.0 -14.1 74 77 A Y T < S+ 0 0 8 -3,-1.8 -29,-0.1 1,-0.2 -3,-0.1 -0.316 86.0 8.3 -60.4 136.6 8.0 25.8 -11.7 75 78 A L T 3 S+ 0 0 2 -31,-0.1 -30,-0.5 1,-0.1 -1,-0.2 0.862 93.0 117.9 64.6 39.7 6.2 22.8 -10.2 76 79 A S < + 0 0 64 -3,-1.0 2,-0.2 -32,-0.1 -2,-0.1 0.683 57.7 69.5-103.4 -26.4 8.7 20.3 -11.7 77 80 A T S > S- 0 0 67 -4,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.576 81.9-120.6 -98.9 158.3 10.1 18.8 -8.4 78 81 A D H > S+ 0 0 101 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.893 112.5 55.9 -58.1 -43.4 8.5 16.5 -5.8 79 82 A N H > S+ 0 0 136 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.917 110.8 42.9 -59.3 -44.1 9.1 19.1 -3.1 80 83 A E H > S+ 0 0 44 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.860 113.0 53.0 -73.7 -29.3 7.2 21.8 -5.0 81 84 A K H X S+ 0 0 22 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.909 109.0 49.9 -68.1 -39.6 4.5 19.3 -5.9 82 85 A D H X S+ 0 0 21 -4,-3.0 4,-2.4 2,-0.2 -2,-0.2 0.936 112.4 47.6 -60.3 -46.0 4.1 18.4 -2.2 83 86 A N H X S+ 0 0 40 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.901 109.9 52.6 -63.5 -40.7 3.9 22.1 -1.4 84 87 A Y H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 5,-0.3 0.951 110.0 48.2 -56.9 -52.1 1.3 22.7 -4.1 85 88 A L H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.910 114.9 44.6 -57.5 -46.0 -0.9 19.9 -2.8 86 89 A K H X S+ 0 0 62 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.853 112.8 53.1 -68.6 -32.9 -0.7 21.2 0.8 87 90 A G H X S+ 0 0 0 -4,-2.6 4,-1.8 -5,-0.2 -2,-0.2 0.943 111.7 43.5 -65.0 -49.9 -1.3 24.7 -0.4 88 91 A V H X S+ 0 0 0 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.918 112.2 53.8 -63.8 -44.4 -4.4 23.8 -2.3 89 92 A T H X S+ 0 0 15 -4,-2.3 4,-1.9 -5,-0.3 -1,-0.2 0.935 107.2 52.0 -52.2 -49.9 -5.7 21.7 0.5 90 93 A K H X S+ 0 0 30 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.876 107.5 51.8 -56.8 -41.0 -5.3 24.6 2.9 91 94 A L H X S+ 0 0 0 -4,-1.8 4,-2.7 1,-0.2 -1,-0.2 0.885 106.6 53.7 -69.1 -36.3 -7.3 26.9 0.7 92 95 A F H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 -1,-0.2 0.919 110.6 46.7 -60.3 -42.5 -10.2 24.4 0.5 93 96 A E H X S+ 0 0 31 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.906 111.0 51.6 -68.1 -40.0 -10.3 24.3 4.3 94 97 A R H < S+ 0 0 5 -4,-2.3 4,-0.3 2,-0.2 -2,-0.2 0.934 115.1 42.9 -60.0 -46.7 -10.1 28.1 4.5 95 98 A I H >< S+ 0 0 0 -4,-2.7 3,-1.4 1,-0.2 6,-0.4 0.914 114.3 50.2 -62.4 -44.9 -13.1 28.3 2.1 96 99 A Y H 3< S+ 0 0 60 -4,-2.9 6,-0.2 1,-0.3 -2,-0.2 0.803 97.1 70.0 -67.4 -28.0 -14.9 25.5 3.8 97 100 A S T 3< S+ 0 0 48 -4,-2.1 2,-0.3 -5,-0.2 -1,-0.3 0.611 90.6 74.1 -68.8 -10.8 -14.5 27.1 7.2 98 101 A T S <> S- 0 0 15 -3,-1.4 4,-2.6 -4,-0.3 5,-0.2 -0.795 86.0-128.4-101.5 146.5 -16.9 29.9 6.1 99 102 A D H > S+ 0 0 122 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.942 111.3 50.9 -57.2 -46.0 -20.7 29.2 5.8 100 103 A L H > S+ 0 0 2 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.914 112.5 44.0 -55.7 -50.4 -20.6 30.6 2.3 101 104 A G H > S+ 0 0 0 -6,-0.4 4,-2.6 2,-0.2 5,-0.2 0.825 109.3 56.9 -68.5 -33.3 -17.8 28.4 1.1 102 105 A R H X S+ 0 0 130 -4,-2.6 4,-1.7 -7,-0.3 -1,-0.2 0.910 110.9 45.8 -59.8 -41.6 -19.3 25.3 2.8 103 106 A M H X S+ 0 0 75 -4,-2.1 4,-2.7 -5,-0.2 -2,-0.2 0.948 112.2 48.9 -68.0 -49.8 -22.3 26.0 0.7 104 107 A L H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.918 112.4 48.4 -54.8 -47.1 -20.4 26.5 -2.6 105 108 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.882 110.8 51.1 -64.7 -37.3 -18.4 23.4 -2.1 106 109 A T H X S+ 0 0 57 -4,-1.7 4,-2.2 -5,-0.2 -2,-0.2 0.935 110.3 49.5 -63.9 -44.3 -21.6 21.4 -1.3 107 110 A S H X S+ 0 0 14 -4,-2.7 4,-0.7 1,-0.2 -2,-0.2 0.860 111.0 50.6 -60.0 -37.5 -23.1 22.8 -4.5 108 111 A I H >< S+ 0 0 0 -4,-2.2 3,-0.7 2,-0.2 -2,-0.2 0.928 109.6 48.6 -68.6 -44.8 -20.0 21.8 -6.4 109 112 A V H 3< S+ 0 0 22 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.872 113.7 47.7 -64.8 -36.4 -20.0 18.2 -5.1 110 113 A R H 3< S+ 0 0 119 -4,-2.2 2,-1.8 1,-0.2 -1,-0.3 0.643 88.8 93.3 -71.2 -16.9 -23.7 17.9 -5.9 111 114 A G << + 0 0 0 -3,-0.7 -1,-0.2 -4,-0.7 -2,-0.1 -0.130 56.1 173.3 -81.9 45.1 -23.1 19.3 -9.4 112 115 A I - 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