==== 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 3QIY . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR A.A.THOMPSON,G.W.HAN,R.C.STEVENS . 391 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18201.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 243 62.1 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 . 42 10.7 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 . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 34 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 98 25.1 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 0 0 0 1 1 0 0 1 1 1 0 0 1 0 0 1 0 0 0 1 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 . 3 1 4 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 . 1 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 G 0 0 67 0, 0.0 3,-0.2 0, 0.0 93,-0.1 0.000 360.0 360.0 360.0-144.9 -15.8 20.2 -28.4 2 3 A F + 0 0 7 1,-0.2 2,-0.6 88,-0.1 92,-0.0 0.860 360.0 39.4 -67.0 -41.8 -15.3 20.0 -24.6 3 4 A V + 0 0 0 87,-0.1 -1,-0.2 1,-0.1 35,-0.1 -0.930 69.1 178.7-110.2 100.8 -18.6 18.2 -23.9 4 5 A N + 0 0 124 -2,-0.6 2,-0.6 33,-0.4 -1,-0.1 0.687 64.0 70.1 -82.3 -13.8 -19.0 15.6 -26.8 5 6 A K - 0 0 106 32,-0.4 2,-1.6 1,-0.0 -1,-0.1 -0.915 69.1-154.0-106.9 115.0 -22.3 14.2 -25.5 6 7 A Q - 0 0 129 -2,-0.6 81,-0.1 84,-0.0 -2,-0.0 -0.659 31.3-158.4 -87.8 76.8 -25.3 16.5 -25.9 7 8 A F - 0 0 7 -2,-1.6 2,-0.4 79,-0.1 83,-0.1 -0.180 14.3-149.7 -59.3 146.9 -27.2 14.8 -23.0 8 9 A N > - 0 0 64 1,-0.1 3,-1.4 78,-0.1 75,-0.1 -0.914 22.5-126.7-113.7 143.6 -31.0 15.0 -22.4 9 10 A Y T 3 S+ 0 0 12 -2,-0.4 -1,-0.1 1,-0.2 71,-0.1 0.863 111.4 53.9 -56.4 -37.1 -32.3 14.8 -18.8 10 11 A K T 3 S+ 0 0 136 69,-0.1 -1,-0.2 -3,-0.0 3,-0.1 0.531 79.0 125.5 -73.4 -13.3 -34.6 11.8 -19.8 11 12 A D S < S- 0 0 48 -3,-1.4 3,-0.1 1,-0.1 -4,-0.0 -0.203 70.0-105.3 -51.2 133.1 -31.6 9.8 -21.3 12 13 A P - 0 0 108 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 -0.347 37.7 -99.1 -66.2 147.8 -31.5 6.3 -19.7 13 14 A V + 0 0 83 1,-0.1 6,-0.2 -3,-0.1 20,-0.0 -0.319 38.3 174.0 -64.9 143.4 -28.8 5.5 -17.1 14 15 A N - 0 0 80 4,-3.1 5,-0.2 -3,-0.1 -1,-0.1 0.363 42.0-125.0-130.7 -4.3 -25.7 3.6 -18.4 15 16 A G S S+ 0 0 24 3,-2.1 4,-0.2 1,-0.1 -2,-0.1 0.359 96.1 72.1 72.6 -2.4 -23.5 3.8 -15.2 16 17 A V S S- 0 0 91 2,-0.3 3,-0.1 20,-0.0 -1,-0.1 0.796 124.2 -12.7-105.0 -50.7 -20.6 5.4 -17.0 17 18 A D S S+ 0 0 17 1,-0.3 19,-2.1 18,-0.1 2,-0.5 0.483 135.8 53.5-127.4 -15.3 -21.6 9.0 -17.8 18 19 A I E S+A 35 0A 10 17,-0.2 -4,-3.1 -6,-0.1 -3,-2.1 -0.952 80.7 131.4-122.2 102.3 -25.4 8.9 -17.0 19 20 A A E -A 34 0A 1 15,-1.5 15,-2.9 -2,-0.5 2,-0.4 -0.972 60.0-106.9-149.6 162.2 -25.8 7.4 -13.5 20 21 A Y E -A 33 0A 97 -2,-0.3 116,-2.6 13,-0.2 2,-0.3 -0.810 50.1-178.3 -91.1 129.0 -27.6 7.9 -10.1 21 22 A I E -AB 32 135A 0 11,-2.3 11,-2.1 -2,-0.4 2,-0.4 -0.918 29.9-141.2-132.5 161.7 -25.0 9.0 -7.5 22 23 A K E - B 0 134A 60 112,-2.4 112,-2.5 -2,-0.3 6,-0.0 -0.980 21.8-142.7-121.0 130.9 -24.4 9.9 -3.8 23 24 A I - 0 0 3 -2,-0.4 2,-2.4 110,-0.2 3,-0.3 -0.629 33.2-100.7 -89.3 154.2 -22.1 12.9 -2.9 24 25 A P + 0 0 23 0, 0.0 -1,-0.1 0, 0.0 109,-0.0 -0.310 69.5 140.6 -77.6 62.8 -19.9 12.6 0.2 25 26 A N - 0 0 26 -2,-2.4 3,-0.1 2,-0.2 105,-0.0 0.535 65.8-122.9 -76.0 -14.3 -22.1 14.7 2.4 26 27 A A S S+ 0 0 110 1,-0.3 2,-0.3 -3,-0.3 -1,-0.0 0.673 83.0 88.3 75.4 14.7 -21.6 12.4 5.5 27 28 A G S S- 0 0 35 23,-0.1 2,-0.9 0, 0.0 -1,-0.3 -0.883 92.3 -88.6-135.3 166.9 -25.4 11.9 5.7 28 29 A Q + 0 0 193 -2,-0.3 2,-0.3 -3,-0.1 -6,-0.0 -0.732 54.6 172.7 -83.1 104.8 -27.9 9.4 4.2 29 30 A M - 0 0 17 -2,-0.9 21,-0.0 -6,-0.1 3,-0.0 -0.784 36.1-113.9-109.3 156.4 -29.1 11.0 0.9 30 31 A Q - 0 0 162 -2,-0.3 -9,-0.1 1,-0.1 2,-0.1 -0.702 47.7 -98.7 -81.8 141.2 -31.3 9.6 -1.9 31 32 A P - 0 0 35 0, 0.0 2,-0.3 0, 0.0 -9,-0.2 -0.365 40.2-152.3 -65.2 140.4 -29.3 9.0 -5.1 32 33 A V E -A 21 0A 13 -11,-2.1 -11,-2.3 -2,-0.1 2,-0.3 -0.875 22.7-102.3-115.1 146.9 -29.6 11.8 -7.8 33 34 A K E +A 20 0A 14 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.512 48.3 179.6 -68.2 122.6 -29.3 11.6 -11.6 34 35 A A E -A 19 0A 0 -15,-2.9 -15,-1.5 -2,-0.3 2,-0.4 -0.874 19.5-144.7-125.7 160.9 -25.9 13.1 -12.6 35 36 A F E -AC 18 43A 0 8,-1.9 8,-1.7 -2,-0.3 2,-1.0 -0.956 8.5-147.2-135.3 116.0 -24.0 13.6 -15.9 36 37 A K E + C 0 42A 47 -19,-2.1 6,-0.2 -2,-0.4 3,-0.1 -0.708 23.3 175.9 -78.6 100.0 -20.3 13.3 -16.5 37 38 A I E - 0 0 8 4,-1.3 -33,-0.4 -2,-1.0 -32,-0.4 0.683 67.8 -4.8 -82.1 -23.9 -20.0 16.0 -19.2 38 39 A H E > S- C 0 41A 59 3,-1.2 3,-2.0 -35,-0.1 -1,-0.2 -0.935 103.4 -58.0-156.6 170.2 -16.1 15.6 -19.5 39 40 A N T 3 S+ 0 0 88 -2,-0.3 108,-0.1 1,-0.3 3,-0.0 -0.275 122.9 1.9 -59.7 134.9 -13.5 13.7 -17.7 40 41 A K T 3 S+ 0 0 39 106,-0.2 108,-2.5 1,-0.1 109,-2.3 0.471 112.5 102.1 66.8 6.4 -13.5 14.4 -13.9 41 42 A I E < -Cd 38 149A 0 -3,-2.0 -4,-1.3 107,-0.2 -3,-1.2 -0.968 46.5-178.3-127.4 120.2 -16.5 16.8 -14.2 42 43 A W E -Cd 36 150A 0 107,-2.8 109,-2.2 -2,-0.4 2,-0.5 -0.784 15.0-148.8-113.4 157.0 -20.1 16.0 -13.3 43 44 A V E -Cd 35 151A 0 -8,-1.7 -8,-1.9 -2,-0.3 109,-0.2 -0.991 6.2-167.2-125.7 122.1 -23.3 18.0 -13.6 44 45 A I E - d 0 152A 0 107,-3.3 2,-2.3 -2,-0.5 109,-1.1 -0.888 8.8-157.6-109.7 100.7 -26.1 17.5 -11.1 45 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 -12,-0.1 -0.435 58.6 102.8 -76.3 73.2 -29.3 19.3 -12.3 46 47 A E E S- 0 0 32 -2,-2.3 107,-1.6 -14,-0.1 2,-0.2 -0.983 82.5 -94.3-148.4 153.9 -30.8 19.5 -8.8 47 48 A R E - d 0 153A 12 29,-0.5 2,-1.7 -2,-0.3 108,-0.2 -0.502 51.9-108.0 -69.5 135.5 -31.3 22.2 -6.2 48 49 A D S S+ 0 0 1 106,-1.2 108,-0.2 105,-0.5 -1,-0.1 -0.542 71.4 132.1 -76.1 90.2 -28.4 22.0 -3.8 49 50 A T + 0 0 44 -2,-1.7 -1,-0.2 106,-0.1 -2,-0.1 0.084 67.2 63.9-116.2 16.5 -29.8 20.5 -0.6 50 51 A F S S+ 0 0 27 2,-0.1 -23,-0.1 -3,-0.1 -2,-0.1 0.779 84.7 61.8-109.7 -43.3 -27.0 17.9 -0.4 51 52 A T S S+ 0 0 14 1,-0.3 -2,-0.1 4,-0.1 5,-0.1 0.767 122.4 21.0 -62.7 -29.0 -23.6 19.7 0.1 52 53 A N > - 0 0 47 3,-0.2 3,-2.5 -4,-0.1 -1,-0.3 -0.612 67.3-167.9-138.0 78.1 -24.8 21.2 3.4 53 54 A P G > S+ 0 0 80 0, 0.0 3,-0.7 0, 0.0 -2,-0.1 0.670 87.8 68.5 -43.7 -18.8 -27.7 19.3 4.9 54 55 A E G 3 S+ 0 0 182 1,-0.3 2,-0.7 2,-0.1 3,-0.3 0.891 101.7 47.6 -65.3 -44.9 -28.1 22.2 7.4 55 56 A E G < S+ 0 0 64 -3,-2.5 -1,-0.3 1,-0.2 -3,-0.2 -0.515 73.2 121.4 -94.5 65.5 -29.3 24.3 4.3 56 57 A G < + 0 0 37 -2,-0.7 2,-0.4 -3,-0.7 -1,-0.2 0.325 48.7 94.2-101.2 -2.1 -31.8 21.7 2.9 57 58 A D - 0 0 99 -3,-0.3 99,-0.3 1,-0.1 -3,-0.0 -0.846 54.9-165.3 -98.5 128.2 -34.8 24.1 3.1 58 59 A L + 0 0 29 -2,-0.4 14,-0.2 15,-0.1 -1,-0.1 0.348 54.6 113.2 -96.0 6.3 -35.6 26.2 -0.1 59 60 A N S S- 0 0 98 1,-0.1 -2,-0.1 14,-0.1 97,-0.1 -0.400 73.9-106.6 -73.4 149.2 -37.9 28.6 1.8 60 61 A P 0 0 64 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.435 360.0 360.0 -77.0 158.5 -36.8 32.3 2.0 61 62 A P 0 0 119 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.393 360.0 360.0 -63.6 360.0 -35.4 33.7 5.4 62 ! 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 63 65 A A 0 0 63 0, 0.0 2,-0.5 0, 0.0 331,-0.1 0.000 360.0 360.0 360.0 148.4 -33.8 39.5 3.3 64 66 A K - 0 0 73 1,-0.1 5,-0.2 3,-0.0 329,-0.1 -0.580 360.0-152.1 -71.2 113.9 -30.1 39.7 2.5 65 67 A Q S S+ 0 0 174 -2,-0.5 -1,-0.1 1,-0.2 4,-0.1 0.943 70.3 45.9 -50.4 -61.7 -29.3 43.4 2.0 66 68 A V S S+ 0 0 74 2,-0.1 -1,-0.2 279,-0.0 2,-0.2 -0.994 100.1 32.7-137.9 137.2 -26.4 43.0 -0.5 67 69 A P S S- 0 0 78 0, 0.0 276,-0.1 0, 0.0 93,-0.0 0.599 98.6 -99.1 -74.9-176.4 -25.9 41.3 -3.0 68 70 A V - 0 0 13 274,-0.3 2,-0.3 -2,-0.2 -2,-0.1 -0.394 44.4-157.5 -66.6 146.5 -29.4 41.1 -4.6 69 71 A S - 0 0 1 324,-0.3 324,-2.8 -5,-0.2 2,-0.3 -0.886 12.7-166.3-128.3 158.2 -31.3 37.7 -3.8 70 72 A Y - 0 0 39 -2,-0.3 88,-2.8 322,-0.2 89,-0.5 -0.986 5.6-161.7-146.1 139.0 -34.1 35.7 -5.5 71 73 A Y B +H 157 0B 30 -2,-0.3 2,-0.3 86,-0.2 86,-0.1 -0.984 20.8 154.1-131.3 128.8 -36.2 32.8 -4.1 72 74 A D - 0 0 54 84,-0.5 -2,-0.0 -2,-0.4 -13,-0.0 -0.872 21.7-164.4-143.3 127.5 -38.3 30.2 -5.8 73 75 A S S S+ 0 0 69 -2,-0.3 -15,-0.1 1,-0.2 -14,-0.1 0.562 91.8 50.2 -85.6 -10.4 -38.9 26.8 -4.0 74 76 A T S > S+ 0 0 80 -16,-0.1 3,-1.0 3,-0.0 4,-0.3 0.620 77.6 113.5-102.4 -18.8 -40.1 25.3 -7.3 75 77 A Y T 3 S+ 0 0 5 1,-0.2 -28,-0.1 2,-0.1 -3,-0.1 -0.327 85.9 15.2 -58.8 135.0 -37.3 26.2 -9.7 76 78 A L T 3 S+ 0 0 3 -30,-0.1 -29,-0.5 2,-0.1 -1,-0.2 0.800 94.8 109.0 68.2 37.8 -35.4 23.1 -10.9 77 79 A S < + 0 0 67 -3,-1.0 2,-0.3 -31,-0.1 -2,-0.1 0.590 59.6 75.1-111.3 -19.8 -38.0 20.6 -9.8 78 80 A T S > S- 0 0 65 -4,-0.3 4,-2.0 1,-0.1 3,-0.4 -0.731 81.9-124.9 -97.9 150.2 -39.4 19.5 -13.2 79 81 A D H > S+ 0 0 70 -2,-0.3 4,-1.8 1,-0.2 -70,-0.2 0.814 113.0 55.5 -56.1 -38.1 -37.5 17.1 -15.6 80 82 A N H > S+ 0 0 112 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.869 108.0 47.0 -65.7 -39.4 -37.9 19.8 -18.4 81 83 A E H > S+ 0 0 53 -3,-0.4 4,-2.5 2,-0.2 -2,-0.2 0.876 111.9 51.2 -68.0 -40.3 -36.1 22.4 -16.1 82 84 A K H X S+ 0 0 22 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.814 110.8 49.3 -63.9 -35.3 -33.4 19.8 -15.3 83 85 A D H X S+ 0 0 31 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.935 113.5 44.8 -68.4 -51.8 -33.0 19.2 -19.1 84 86 A N H X S+ 0 0 39 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.868 112.5 53.0 -61.3 -38.6 -32.7 22.9 -19.8 85 87 A Y H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.958 111.0 46.2 -57.6 -56.2 -30.3 23.4 -16.9 86 88 A L H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.895 116.3 44.5 -54.1 -48.4 -28.1 20.6 -18.2 87 89 A K H X S+ 0 0 71 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.858 113.4 52.4 -66.8 -36.6 -28.2 22.0 -21.8 88 90 A G H X S+ 0 0 0 -4,-2.6 4,-1.7 2,-0.2 -2,-0.2 0.877 112.0 44.0 -65.8 -43.3 -27.6 25.6 -20.4 89 91 A V H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.869 113.0 52.3 -70.4 -40.8 -24.5 24.5 -18.4 90 92 A T H X S+ 0 0 11 -4,-2.1 4,-2.3 -5,-0.2 -2,-0.2 0.927 108.8 50.4 -62.3 -46.4 -23.1 22.5 -21.3 91 93 A K H X S+ 0 0 29 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.895 110.6 49.4 -58.8 -43.7 -23.5 25.5 -23.6 92 94 A L H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.853 108.5 52.8 -66.7 -33.8 -21.7 27.7 -21.1 93 95 A F H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.922 111.4 46.8 -64.8 -41.3 -18.9 25.1 -20.8 94 96 A E H X S+ 0 0 25 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.834 110.0 54.1 -68.3 -32.7 -18.6 25.2 -24.6 95 97 A R H < S+ 0 0 3 -4,-1.9 4,-0.4 2,-0.2 -2,-0.2 0.924 111.3 44.1 -66.2 -46.4 -18.6 29.0 -24.5 96 98 A I H >< S+ 0 0 0 -4,-2.4 3,-1.8 1,-0.2 6,-0.5 0.960 114.0 51.0 -60.3 -50.1 -15.7 29.1 -22.0 97 99 A Y H 3< S+ 0 0 52 -4,-2.6 6,-0.3 5,-0.3 -2,-0.2 0.762 95.5 70.3 -60.7 -29.9 -13.8 26.4 -24.1 98 100 A S T 3< S+ 0 0 44 -4,-1.7 -1,-0.3 -5,-0.1 2,-0.2 0.695 93.0 72.3 -63.3 -19.1 -14.3 28.5 -27.3 99 101 A T S <> S- 0 0 13 -3,-1.8 4,-2.6 -4,-0.4 5,-0.1 -0.678 84.8-131.0 -95.9 151.2 -11.7 30.9 -25.8 100 102 A D H > S+ 0 0 115 -2,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.847 112.7 49.0 -66.2 -36.8 -8.0 30.2 -25.5 101 103 A L H > S+ 0 0 5 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.873 113.6 46.6 -68.6 -41.9 -8.1 31.4 -21.9 102 104 A G H > S+ 0 0 0 -6,-0.5 4,-2.4 2,-0.2 -5,-0.3 0.888 109.9 51.7 -66.9 -44.9 -11.1 29.1 -21.3 103 105 A R H X S+ 0 0 126 -4,-2.6 4,-1.7 -7,-0.4 -2,-0.2 0.909 113.2 48.2 -56.8 -44.1 -9.5 26.1 -23.0 104 106 A M H X S+ 0 0 74 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.946 111.1 48.0 -62.0 -55.1 -6.5 26.7 -20.7 105 107 A L H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.879 111.9 48.9 -55.9 -47.4 -8.5 27.0 -17.5 106 108 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.885 111.7 49.8 -62.5 -38.1 -10.6 23.8 -18.1 107 109 A T H X S+ 0 0 61 -4,-1.7 4,-1.9 -5,-0.2 -2,-0.2 0.914 111.3 49.1 -64.6 -43.9 -7.5 21.8 -19.0 108 110 A S H X S+ 0 0 15 -4,-2.3 4,-0.8 1,-0.2 -2,-0.2 0.871 111.5 50.3 -62.4 -39.4 -5.9 23.1 -15.7 109 111 A I H >< S+ 0 0 0 -4,-2.3 3,-0.7 2,-0.2 -2,-0.2 0.934 109.7 49.5 -63.7 -48.8 -9.1 22.1 -13.8 110 112 A V H 3< S+ 0 0 20 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.849 113.2 46.4 -61.0 -36.3 -9.1 18.5 -15.3 111 113 A R H 3< S+ 0 0 97 -4,-1.9 2,-1.7 1,-0.2 -1,-0.3 0.648 88.7 93.1 -77.7 -20.5 -5.4 18.0 -14.4 112 114 A G << + 0 0 0 -4,-0.8 -1,-0.2 -3,-0.7 -2,-0.1 -0.153 57.0 171.3 -73.6 44.7 -6.1 19.4 -10.9 113 115 A I - 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