==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-FEB-06 2G7N . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR Z.FU,M.R.BALDWIN,G.E.BOLDT,K.D.JANDA,J.T.BARBIERI,J.-J.P.KIM . 415 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18623.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 265 63.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 49 11.8 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 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 25.8 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 1 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 . 3 4 2 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 1 A M 0 0 171 0, 0.0 3,-0.4 0, 0.0 91,-0.0 0.000 360.0 360.0 360.0 -53.8 -10.0 10.4 7.2 2 2 A F + 0 0 5 1,-0.3 2,-0.7 90,-0.1 90,-0.0 0.932 360.0 32.8 -62.2 -44.3 -6.6 9.1 8.2 3 3 A V S S- 0 0 10 1,-0.1 -1,-0.3 85,-0.1 35,-0.1 -0.889 80.7-172.9-111.6 94.2 -6.4 6.9 5.0 4 4 A N + 0 0 141 -2,-0.7 2,-0.3 -3,-0.4 -1,-0.1 0.591 61.2 49.8 -67.9 -13.3 -8.4 9.2 2.6 5 5 A K S S- 0 0 102 32,-0.2 2,-0.4 -4,-0.0 0, 0.0 -0.935 81.8-114.6-130.5 153.8 -8.5 6.7 -0.3 6 6 A Q - 0 0 155 -2,-0.3 2,-0.5 2,-0.0 -2,-0.0 -0.672 31.5-153.0 -83.6 134.6 -9.5 3.1 -0.7 7 7 A F - 0 0 10 -2,-0.4 2,-0.4 74,-0.1 81,-0.1 -0.936 11.2-170.1-114.7 131.8 -6.6 0.8 -1.7 8 8 A N > - 0 0 50 -2,-0.5 3,-2.3 1,-0.1 73,-0.1 -0.962 28.1-130.6-115.8 134.2 -7.0 -2.4 -3.7 9 9 A Y T 3 S+ 0 0 18 -2,-0.4 -1,-0.1 1,-0.3 69,-0.1 0.858 108.1 52.1 -52.1 -38.3 -3.9 -4.6 -3.9 10 10 A K T 3 S+ 0 0 153 67,-0.1 -1,-0.3 -3,-0.1 3,-0.1 0.365 77.4 127.3 -82.7 5.4 -4.4 -4.9 -7.7 11 11 A D S < S- 0 0 38 -3,-2.3 -4,-0.0 1,-0.1 0, 0.0 -0.401 70.9-102.3 -61.5 136.7 -4.6 -1.1 -8.3 12 12 A P - 0 0 107 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.274 37.9-103.6 -62.8 147.0 -2.1 -0.1 -11.0 13 13 A V + 0 0 70 1,-0.1 6,-0.2 -3,-0.1 122,-0.0 -0.445 34.2 178.9 -70.6 142.9 1.1 1.6 -9.8 14 14 A N - 0 0 55 4,-2.5 5,-0.2 -2,-0.1 -1,-0.1 0.333 44.1-119.8-123.7 -1.6 1.3 5.3 -10.3 15 15 A G S S+ 0 0 5 3,-1.9 4,-0.2 120,-0.2 -2,-0.1 0.568 98.7 72.0 72.3 6.9 4.8 5.9 -8.8 16 16 A V S S- 0 0 91 2,-0.5 3,-0.1 119,-0.1 -1,-0.1 0.702 119.0 -9.8-115.2 -72.7 3.2 8.2 -6.2 17 17 A D S S+ 0 0 18 1,-0.3 19,-3.1 18,-0.1 2,-0.4 0.470 136.7 47.0-111.1 -2.9 1.2 6.4 -3.6 18 18 A I E S+A 35 0A 9 17,-0.2 -4,-2.5 2,-0.1 -3,-1.9 -0.955 83.2 130.7-135.4 111.4 1.1 3.0 -5.2 19 19 A A E -A 34 0A 1 15,-2.3 15,-3.6 -2,-0.4 2,-0.5 -0.991 59.8-101.9-159.6 165.0 4.5 1.9 -6.4 20 20 A Y E -A 33 0A 103 114,-0.3 114,-2.3 -2,-0.3 2,-0.3 -0.801 50.4-178.0 -90.0 133.4 7.3 -0.7 -6.6 21 21 A I E -AB 32 133A 1 11,-2.7 11,-2.3 -2,-0.5 2,-0.4 -0.874 24.3-146.3-133.2 165.0 10.0 0.2 -4.1 22 22 A K E - B 0 132A 43 110,-2.0 110,-2.9 -2,-0.3 6,-0.0 -0.991 18.8-132.9-131.2 139.3 13.4 -0.9 -2.9 23 23 A I > - 0 0 4 -2,-0.4 3,-1.3 108,-0.2 108,-0.1 -0.830 21.4-138.8 -95.1 116.7 14.6 -0.6 0.6 24 24 A P T 3 S+ 0 0 28 0, 0.0 4,-0.0 0, 0.0 106,-0.0 -0.191 89.9 30.0 -64.8 167.7 18.2 0.8 0.8 25 25 A N T 3 S+ 0 0 73 1,-0.2 140,-0.1 2,-0.0 3,-0.1 0.411 96.8 98.6 63.0 -8.4 20.6 -0.8 3.3 26 26 A A S < S- 0 0 14 -3,-1.3 -1,-0.2 1,-0.3 2,-0.1 0.355 85.7-135.2 -89.4 5.6 18.4 -3.9 2.7 27 27 A G - 0 0 59 2,-0.0 2,-0.6 24,-0.0 -1,-0.3 -0.451 59.0 -9.6 77.3-149.9 21.1 -5.2 0.3 28 28 A Q S S+ 0 0 181 -2,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.759 79.8 150.0 -90.0 122.1 20.1 -6.7 -3.0 29 29 A M - 0 0 25 -2,-0.6 -2,-0.0 3,-0.0 21,-0.0 -0.961 47.1-107.4-146.1 161.7 16.3 -7.2 -3.4 30 30 A Q - 0 0 163 -2,-0.3 -9,-0.1 1,-0.1 -2,-0.0 -0.711 51.2 -94.3 -89.8 142.6 13.6 -7.3 -6.0 31 31 A P - 0 0 35 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.277 42.9-154.3 -56.5 139.4 11.3 -4.3 -6.0 32 32 A V E -A 21 0A 14 -11,-2.3 -11,-2.7 -3,-0.0 2,-0.3 -0.925 21.0-106.7-119.4 145.5 8.1 -4.9 -4.0 33 33 A K E -A 20 0A 18 -2,-0.4 2,-0.3 -13,-0.3 -13,-0.3 -0.532 45.0-179.9 -72.1 128.0 4.7 -3.2 -4.5 34 34 A A E -A 19 0A 0 -15,-3.6 -15,-2.3 -2,-0.3 2,-0.4 -0.894 19.7-143.9-129.6 158.6 4.0 -0.7 -1.7 35 35 A F E -AC 18 43A 0 8,-2.6 8,-2.4 -2,-0.3 2,-1.0 -0.984 8.1-145.9-127.9 126.9 1.1 1.6 -0.7 36 36 A K E + C 0 42A 54 -19,-3.1 6,-0.2 -2,-0.4 3,-0.1 -0.798 21.9 174.9 -91.2 103.5 1.5 5.1 0.9 37 37 A I E - 0 0 8 4,-1.0 -33,-0.3 -2,-1.0 2,-0.3 0.663 66.0 -2.5 -84.4 -16.7 -1.6 5.2 3.1 38 38 A H E > S- C 0 41A 55 3,-1.4 3,-2.5 -35,-0.1 -1,-0.2 -0.965 99.7 -61.1-165.0 160.4 -0.8 8.6 4.7 39 39 A N T 3 S+ 0 0 86 -2,-0.3 106,-0.1 1,-0.3 3,-0.0 -0.266 124.3 1.3 -50.3 129.1 2.0 11.2 4.6 40 40 A K T 3 S+ 0 0 29 104,-0.2 107,-2.2 1,-0.1 106,-2.1 0.474 113.7 102.4 70.5 3.0 5.3 9.4 5.9 41 41 A I E < +Cd 38 147A 0 -3,-2.5 -3,-1.4 105,-0.2 -4,-1.0 -0.961 44.9 176.3-128.0 121.0 3.5 6.1 6.3 42 42 A W E -Cd 36 148A 1 105,-2.7 107,-2.6 -2,-0.5 2,-0.4 -0.820 16.2-150.9-120.1 159.2 3.7 3.1 3.9 43 43 A V E -Cd 35 149A 0 -8,-2.4 -8,-2.6 -2,-0.3 107,-0.2 -0.997 3.4-167.7-131.2 129.1 2.4 -0.5 3.8 44 44 A I E - d 0 150A 3 105,-3.0 2,-2.8 -2,-0.4 107,-1.0 -0.915 12.6-153.6-118.6 100.6 4.1 -3.4 2.1 45 45 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 105,-0.1 -0.301 61.3 102.7 -70.5 57.8 1.7 -6.4 1.9 46 46 A E E S- 0 0 38 -2,-2.8 105,-2.0 37,-0.1 2,-0.1 -0.967 81.9 -98.8-139.6 154.9 4.5 -8.9 1.8 47 47 A R E - d 0 151A 11 27,-0.4 2,-1.2 -2,-0.3 106,-0.2 -0.495 52.8-104.3 -68.5 143.2 6.2 -11.3 4.3 48 48 A D + 0 0 0 104,-1.1 106,-0.2 103,-0.8 4,-0.1 -0.593 65.2 140.7 -79.9 99.1 9.3 -9.6 5.5 49 49 A T + 0 0 50 -2,-1.2 -1,-0.2 104,-0.1 6,-0.1 0.003 65.0 58.2-121.0 26.0 12.3 -11.2 3.8 50 50 A F S S+ 0 0 25 -21,-0.0 6,-0.1 5,-0.0 -2,-0.1 0.702 84.9 64.9-124.4 -36.0 14.3 -8.1 3.3 51 51 A T S S+ 0 0 17 1,-0.2 -2,-0.1 4,-0.1 5,-0.1 0.868 109.2 38.7 -61.9 -37.7 15.1 -6.2 6.6 52 52 A N S > S- 0 0 47 3,-0.2 3,-2.0 1,-0.1 -1,-0.2 -0.942 73.1-151.5-120.9 112.4 17.3 -9.0 8.0 53 53 A P T 3 S+ 0 0 95 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.838 96.8 51.9 -44.0 -49.3 19.6 -10.9 5.5 54 54 A E T 3 S+ 0 0 162 1,-0.2 3,-0.1 2,-0.1 -5,-0.0 0.123 100.3 70.4 -81.4 23.4 19.6 -14.2 7.4 55 55 A E < + 0 0 59 -3,-2.0 -1,-0.2 -6,-0.1 -3,-0.2 -0.315 57.8 106.9-134.9 51.9 15.8 -14.1 7.5 56 56 A G + 0 0 46 -3,-0.4 2,-0.5 -6,-0.1 -1,-0.1 0.502 57.9 87.6-105.9 -7.6 14.7 -14.8 3.9 57 57 A D - 0 0 104 1,-0.1 97,-0.2 -3,-0.1 14,-0.0 -0.824 52.1-171.9 -95.8 126.4 13.4 -18.3 4.4 58 58 A L + 0 0 33 -2,-0.5 12,-0.3 13,-0.1 -1,-0.1 0.576 54.3 102.7 -93.3 -10.9 9.8 -18.6 5.5 59 59 A N S S- 0 0 95 1,-0.1 95,-0.1 12,-0.1 -2,-0.1 -0.442 92.2 -84.9 -72.9 147.8 9.8 -22.4 6.2 60 60 A P - 0 0 80 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.326 48.3-137.7 -55.2 111.9 10.0 -23.4 9.9 61 61 A P - 0 0 70 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 -0.043 43.7 -59.4 -62.9 174.6 13.7 -23.4 10.9 62 62 A P 0 0 128 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.135 360.0 360.0 -56.7 153.9 15.1 -26.3 13.0 63 63 A E 0 0 241 -3,-0.1 0, 0.0 0, 0.0 0, 0.0 0.834 360.0 360.0 -44.6 360.0 13.6 -26.9 16.5 64 ! 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 65 68 A P 0 0 161 0, 0.0 2,-1.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.9 7.9 -21.8 22.7 66 69 A V + 0 0 56 2,-0.0 2,-0.3 302,-0.0 349,-0.1 -0.733 360.0 114.8 -85.3 102.5 5.3 -19.2 21.6 67 70 A S - 0 0 20 -2,-1.1 2,-0.3 2,-0.0 88,-0.1 -0.965 43.3-157.8-162.3 156.9 5.7 -19.2 17.8 68 71 A Y - 0 0 41 -2,-0.3 88,-2.3 2,-0.0 89,-0.5 -0.981 7.3-162.1-147.9 132.5 3.7 -20.1 14.8 69 72 A Y B +H 155 0B 73 -2,-0.3 86,-0.1 86,-0.2 2,-0.1 -0.906 21.8 154.9-120.6 144.9 4.8 -20.9 11.2 70 73 A D > - 0 0 47 84,-0.5 3,-1.7 -2,-0.4 -11,-0.1 -0.555 19.1-166.5-165.4 89.9 2.9 -21.0 7.9 71 74 A S T 3 S+ 0 0 47 1,-0.3 -12,-0.1 -2,-0.1 -13,-0.1 0.620 87.5 56.0 -56.7 -16.0 5.2 -20.5 4.9 72 75 A T T > S+ 0 0 81 -14,-0.1 3,-1.0 3,-0.0 -1,-0.3 0.612 75.0 117.6 -95.3 -13.8 2.1 -19.9 2.7 73 76 A Y T < S+ 0 0 2 -3,-1.7 -26,-0.1 1,-0.3 -3,-0.1 -0.289 85.3 9.3 -58.1 134.0 0.5 -17.0 4.6 74 77 A L T 3 S+ 0 0 4 -28,-0.1 -27,-0.4 1,-0.1 -1,-0.3 0.876 92.6 119.0 64.5 40.9 0.4 -13.8 2.5 75 78 A S < + 0 0 75 -3,-1.0 2,-0.3 -29,-0.1 -2,-0.1 0.497 58.6 68.0-111.4 -8.1 1.4 -15.6 -0.7 76 79 A T S > S- 0 0 66 -4,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.806 82.5-120.9-113.9 156.2 -1.7 -14.9 -2.8 77 80 A D H > S+ 0 0 77 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.860 114.0 55.0 -59.6 -37.9 -3.1 -11.6 -4.2 78 81 A N H > S+ 0 0 122 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.902 109.1 47.3 -63.7 -40.6 -6.4 -12.1 -2.3 79 82 A E H > S+ 0 0 35 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.891 111.9 49.6 -66.7 -41.5 -4.4 -12.4 1.0 80 83 A K H X S+ 0 0 24 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.865 110.1 51.2 -67.0 -35.1 -2.4 -9.3 0.2 81 84 A D H X S+ 0 0 38 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.882 111.9 47.4 -67.9 -38.4 -5.5 -7.4 -0.6 82 85 A N H X S+ 0 0 33 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.881 110.0 52.8 -69.9 -38.0 -7.0 -8.5 2.7 83 86 A Y H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 5,-0.2 0.933 110.0 48.4 -62.6 -46.3 -3.9 -7.6 4.5 84 87 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.926 114.6 44.6 -60.8 -46.2 -3.9 -4.1 3.0 85 88 A K H X S+ 0 0 58 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.845 113.2 52.2 -68.1 -33.9 -7.6 -3.5 3.9 86 89 A G H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.941 111.6 44.8 -67.7 -47.8 -7.1 -5.0 7.4 87 90 A V H X S+ 0 0 0 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.906 112.8 50.4 -63.6 -42.8 -4.2 -2.7 8.2 88 91 A T H X S+ 0 0 23 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.924 109.8 52.0 -61.3 -42.2 -5.9 0.4 6.8 89 92 A K H X S+ 0 0 21 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.894 108.6 50.4 -60.7 -41.8 -9.0 -0.4 8.8 90 93 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.866 107.2 53.0 -66.6 -37.5 -6.9 -0.7 12.0 91 94 A F H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.905 109.8 50.2 -64.1 -37.5 -5.2 2.6 11.5 92 95 A E H X S+ 0 0 27 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.874 108.3 51.0 -67.6 -37.7 -8.6 4.2 11.1 93 96 A R H < S+ 0 0 4 -4,-1.9 4,-0.2 2,-0.2 -1,-0.2 0.924 113.1 46.6 -64.4 -43.2 -9.9 2.6 14.3 94 97 A I H >< S+ 0 0 0 -4,-2.3 3,-1.5 1,-0.2 6,-0.4 0.920 111.9 50.1 -63.9 -44.0 -6.8 4.0 16.1 95 98 A Y H 3< S+ 0 0 61 -4,-2.6 -1,-0.2 1,-0.3 6,-0.2 0.753 96.7 71.7 -67.1 -24.7 -7.3 7.4 14.5 96 99 A S T 3< S+ 0 0 64 -4,-1.5 2,-0.3 -5,-0.2 -1,-0.3 0.581 90.0 71.6 -69.1 -9.9 -10.9 7.5 15.6 97 100 A T S <> S- 0 0 16 -3,-1.5 4,-2.2 -4,-0.2 5,-0.2 -0.798 86.0-126.9-105.5 151.7 -9.8 7.9 19.2 98 101 A D H > S+ 0 0 96 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.907 112.3 51.9 -62.0 -38.8 -8.4 11.2 20.6 99 102 A L H > S+ 0 0 5 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.910 111.0 46.8 -63.2 -43.0 -5.4 9.2 21.9 100 103 A G H > S+ 0 0 0 -6,-0.4 4,-3.0 2,-0.2 5,-0.3 0.856 109.3 53.8 -67.2 -36.0 -4.7 7.6 18.6 101 104 A R H X S+ 0 0 117 -4,-2.2 4,-1.7 -7,-0.3 -1,-0.2 0.908 111.3 46.7 -64.9 -40.5 -5.1 10.9 16.7 102 105 A M H X S+ 0 0 62 -4,-2.1 4,-2.4 -5,-0.2 -2,-0.2 0.942 114.1 47.4 -65.9 -47.0 -2.4 12.4 19.1 103 106 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.932 113.2 46.5 -60.4 -50.5 -0.1 9.3 18.6 104 107 A L H X S+ 0 0 1 -4,-3.0 4,-2.2 1,-0.2 -1,-0.2 0.846 111.3 53.1 -64.0 -31.3 -0.4 9.2 14.8 105 108 A T H X S+ 0 0 66 -4,-1.7 4,-2.3 -5,-0.3 -1,-0.2 0.937 109.5 48.8 -68.3 -42.9 0.2 13.0 14.7 106 109 A S H X S+ 0 0 15 -4,-2.4 4,-1.0 1,-0.2 -2,-0.2 0.888 110.6 51.7 -61.9 -39.9 3.3 12.5 16.8 107 110 A I H < S+ 0 0 0 -4,-2.4 3,-0.3 2,-0.2 -1,-0.2 0.908 110.2 46.8 -64.9 -42.8 4.5 9.8 14.5 108 111 A V H < S+ 0 0 25 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.898 114.5 47.4 -67.4 -38.1 4.0 11.8 11.3 109 112 A R H < S+ 0 0 95 -4,-2.3 2,-1.6 1,-0.2 -1,-0.2 0.657 91.1 90.8 -74.3 -15.2 5.8 14.8 12.9 110 113 A G < + 0 0 0 -4,-1.0 -1,-0.2 -3,-0.3 3,-0.1 -0.221 58.2 171.4 -80.7 50.4 8.6 12.4 14.1 111 114 A I - 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