==== 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 3QIZ . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR A.A.THOMPSON,G.W.HAN,R.C.STEVENS . 399 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18151.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 253 63.4 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 . 47 11.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.5 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 . 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 . 35 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 101 25.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.5 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 0 1 2 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 3 5 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 . 3 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 73 0, 0.0 3,-0.2 0, 0.0 94,-0.0 0.000 360.0 360.0 360.0 118.5 -13.7 19.9 7.2 2 3 A F + 0 0 5 1,-0.3 2,-0.6 89,-0.1 93,-0.0 0.830 360.0 41.3 -83.0 -35.5 -14.2 20.0 3.5 3 4 A V S S- 0 0 1 1,-0.1 -1,-0.3 88,-0.1 35,-0.1 -0.924 70.3-175.9-115.0 108.4 -11.0 18.0 2.8 4 5 A N + 0 0 133 -2,-0.6 2,-0.5 33,-0.4 -1,-0.1 0.791 63.0 60.9 -85.7 -25.2 -10.6 15.3 5.3 5 6 A K S S- 0 0 111 32,-0.2 2,-1.4 1,-0.0 -1,-0.0 -0.857 72.4-142.8-100.2 134.1 -7.2 13.8 4.5 6 7 A Q - 0 0 116 -2,-0.5 82,-0.1 85,-0.0 -2,-0.0 -0.642 31.1-153.5 -93.8 80.9 -4.2 16.1 4.7 7 8 A F - 0 0 8 -2,-1.4 2,-0.4 80,-0.1 84,-0.1 -0.162 12.8-156.6 -58.6 138.8 -2.3 14.7 1.7 8 9 A N > - 0 0 66 1,-0.1 3,-1.2 79,-0.0 76,-0.1 -0.937 25.8-125.7-107.2 142.1 1.4 14.8 1.4 9 10 A Y T 3 S+ 0 0 18 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.858 111.2 54.6 -55.5 -34.0 2.7 14.7 -2.2 10 11 A K T 3 S+ 0 0 136 70,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.776 77.9 124.6 -67.2 -29.1 4.9 11.7 -1.2 11 12 A D S < S- 0 0 49 -3,-1.2 -4,-0.0 1,-0.1 0, 0.0 -0.005 71.8-101.9 -42.0 131.6 2.0 9.7 0.3 12 13 A P - 0 0 105 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 -0.256 37.7-101.2 -63.0 138.5 1.8 6.3 -1.4 13 14 A V + 0 0 65 -3,-0.1 6,-0.2 1,-0.1 20,-0.0 -0.246 37.2 174.5 -53.0 139.5 -0.7 5.6 -4.2 14 15 A N - 0 0 74 4,-2.7 5,-0.2 124,-0.0 -1,-0.1 0.309 41.2-125.6-130.3 4.5 -3.8 3.7 -3.1 15 16 A G S S+ 0 0 20 3,-2.1 4,-0.2 1,-0.1 -2,-0.1 0.518 97.7 72.0 61.9 3.2 -5.9 3.8 -6.3 16 17 A V S S- 0 0 78 2,-0.4 -1,-0.1 20,-0.0 3,-0.1 0.751 122.8 -11.2-107.3 -64.4 -8.8 5.3 -4.4 17 18 A D S S+ 0 0 20 1,-0.3 19,-2.8 18,-0.1 2,-0.4 0.470 136.9 50.0-119.0 -6.8 -7.9 8.9 -3.4 18 19 A I E S+A 35 0A 5 17,-0.2 -4,-2.7 -6,-0.1 -3,-2.1 -0.974 81.2 136.2-122.9 118.1 -4.2 8.9 -4.3 19 20 A A E -A 34 0A 0 15,-2.0 15,-2.9 -2,-0.4 2,-0.5 -0.987 58.4-107.8-154.7 160.4 -3.7 7.6 -7.9 20 21 A Y E +A 33 0A 98 -2,-0.3 117,-2.5 13,-0.2 2,-0.3 -0.861 51.2 178.1 -88.7 127.1 -2.0 7.9 -11.2 21 22 A I E -AB 32 136A 0 11,-2.8 11,-2.3 -2,-0.5 2,-0.4 -0.831 27.7-145.5-128.6 162.4 -4.6 9.0 -13.6 22 23 A K E - B 0 135A 56 113,-2.1 113,-2.5 -2,-0.3 6,-0.0 -0.994 19.0-139.1-123.5 140.0 -5.0 10.0 -17.3 23 24 A I - 0 0 6 -2,-0.4 2,-2.2 111,-0.2 4,-0.3 -0.699 26.8-110.3 -96.4 153.8 -7.5 12.7 -18.4 24 25 A P + 0 0 24 0, 0.0 -1,-0.1 0, 0.0 110,-0.0 -0.253 63.6 142.1 -82.8 53.8 -9.6 12.3 -21.6 25 26 A N S S- 0 0 18 -2,-2.2 3,-0.1 2,-0.2 106,-0.0 0.457 70.6-116.1 -71.0 -3.2 -7.7 14.9 -23.6 26 27 A A S S+ 0 0 107 1,-0.3 2,-0.3 -3,-0.2 -1,-0.1 0.576 86.2 99.1 71.2 11.6 -8.0 12.8 -26.7 27 28 A G S S- 0 0 28 -4,-0.3 2,-0.4 23,-0.1 -1,-0.3 -0.798 84.1-102.0-117.9 164.8 -4.2 12.5 -26.7 28 29 A Q + 0 0 183 -2,-0.3 2,-0.3 -3,-0.1 -6,-0.0 -0.760 52.4 161.5 -77.7 131.0 -1.7 10.0 -25.5 29 30 A M - 0 0 19 -2,-0.4 3,-0.1 -6,-0.0 21,-0.0 -0.961 39.8-111.7-143.2 158.4 -0.2 11.2 -22.2 30 31 A Q - 0 0 165 -2,-0.3 -9,-0.1 1,-0.1 -2,-0.0 -0.679 49.8 -88.4 -87.6 152.8 1.6 9.4 -19.4 31 32 A P - 0 0 45 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.236 40.8-154.2 -63.2 145.7 -0.2 9.1 -16.1 32 33 A V E -A 21 0A 13 -11,-2.3 -11,-2.8 -3,-0.1 2,-0.3 -0.923 23.7-106.3-118.7 145.5 0.1 11.9 -13.5 33 34 A K E +A 20 0A 18 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.547 46.1 179.1 -70.8 133.8 -0.2 11.6 -9.7 34 35 A A E -A 19 0A 0 -15,-2.9 -15,-2.0 -2,-0.3 2,-0.4 -0.929 20.0-142.3-137.7 161.5 -3.5 13.0 -8.5 35 36 A F E -AC 18 43A 0 8,-2.5 8,-2.6 -2,-0.3 2,-0.8 -0.982 8.8-143.5-131.5 127.7 -5.4 13.5 -5.3 36 37 A K E + C 0 42A 43 -19,-2.8 6,-0.2 -2,-0.4 3,-0.1 -0.817 21.2 176.1 -89.4 109.5 -9.1 13.2 -4.5 37 38 A I E - 0 0 8 4,-1.5 -33,-0.4 -2,-0.8 2,-0.3 0.626 66.7 -9.8 -90.5 -12.2 -9.8 15.9 -1.9 38 39 A H E > S- C 0 41A 57 3,-1.2 3,-2.4 -35,-0.1 -1,-0.2 -0.947 99.5 -56.1-173.4 158.4 -13.5 15.4 -1.7 39 40 A N T 3 S+ 0 0 105 -2,-0.3 109,-0.1 1,-0.3 3,-0.0 -0.255 125.2 2.4 -46.5 129.7 -16.2 13.5 -3.6 40 41 A K T 3 S+ 0 0 62 107,-0.2 110,-2.5 1,-0.1 109,-2.1 0.451 112.6 100.6 72.9 3.2 -16.1 14.5 -7.3 41 42 A I E < +Cd 38 150A 0 -3,-2.4 -4,-1.5 108,-0.2 -3,-1.2 -0.960 44.6 176.2-129.2 119.6 -13.1 16.8 -6.8 42 43 A W E -Cd 36 151A 0 108,-2.7 110,-2.4 -2,-0.5 2,-0.4 -0.813 16.2-148.6-116.0 160.3 -9.5 16.0 -7.7 43 44 A V E -Cd 35 152A 0 -8,-2.6 -8,-2.5 -2,-0.3 110,-0.2 -0.996 5.3-167.9-128.6 133.9 -6.3 18.0 -7.6 44 45 A I E - d 0 153A 1 108,-3.2 2,-2.4 -2,-0.4 110,-1.0 -0.926 11.5-154.2-123.0 102.2 -3.3 17.5 -10.0 45 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.389 59.6 103.5 -75.5 64.2 -0.2 19.3 -8.9 46 47 A E E S- 0 0 35 -2,-2.4 108,-1.7 -14,-0.1 2,-0.2 -0.969 82.0 -98.4-136.7 153.9 1.3 19.7 -12.4 47 48 A R E - d 0 154A 14 30,-0.5 2,-1.3 -2,-0.3 109,-0.2 -0.519 52.5-108.5 -63.4 139.2 1.6 22.4 -14.9 48 49 A D + 0 0 0 107,-1.0 109,-0.2 106,-0.7 -1,-0.1 -0.635 65.3 141.0 -82.2 95.8 -1.2 21.9 -17.3 49 50 A T + 0 0 45 -2,-1.3 6,-0.3 107,-0.1 -1,-0.2 0.070 68.6 64.7-109.3 21.2 0.3 20.6 -20.5 50 51 A F S S+ 0 0 28 5,-0.1 -23,-0.1 4,-0.1 -2,-0.1 0.774 77.8 63.1-117.9 -43.5 -2.7 18.2 -20.8 51 52 A T S S+ 0 0 15 1,-0.3 -2,-0.1 4,-0.1 3,-0.0 0.811 126.8 22.2 -64.6 -24.9 -6.2 19.8 -21.3 52 53 A N S > S- 0 0 60 3,-0.1 3,-0.6 -4,-0.1 -1,-0.3 -0.699 70.9-168.4-139.7 85.9 -4.8 21.1 -24.5 53 54 A P G > S+ 0 0 62 0, 0.0 3,-0.6 0, 0.0 -2,-0.1 0.653 87.0 73.5 -48.0 -17.8 -1.8 19.0 -25.7 54 55 A E G 3 S+ 0 0 170 1,-0.2 -4,-0.1 2,-0.1 -5,-0.0 -0.153 89.6 59.6 -87.4 35.3 -1.3 21.9 -28.1 55 56 A E G < + 0 0 66 -3,-0.6 102,-0.2 -6,-0.3 -1,-0.2 -0.155 61.4 126.5-155.5 37.6 -0.1 24.0 -25.3 56 57 A G < + 0 0 41 -3,-0.6 2,-0.6 -7,-0.1 -2,-0.1 0.780 46.2 93.6 -71.2 -28.8 2.9 22.1 -24.0 57 58 A D - 0 0 110 1,-0.1 100,-0.2 2,-0.0 -1,-0.0 -0.556 52.4-168.8 -81.8 117.0 5.5 25.0 -24.2 58 59 A L + 0 0 28 -2,-0.6 15,-0.3 98,-0.1 -1,-0.1 0.146 53.4 109.0 -90.2 21.3 5.8 26.8 -20.9 59 60 A N S S- 0 0 82 1,-0.1 98,-0.1 14,-0.1 99,-0.1 -0.630 77.6 -91.4 -98.2 156.2 7.8 29.7 -22.5 60 61 A P - 0 0 62 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.329 39.9-115.4 -69.0 147.6 6.6 33.2 -23.1 61 62 A P - 0 0 47 0, 0.0 4,-0.1 0, 0.0 3,-0.0 -0.374 21.5-118.2 -74.8 155.5 5.0 34.2 -26.4 62 63 A P S S+ 0 0 132 0, 0.0 2,-0.8 0, 0.0 0, 0.0 0.896 106.5 57.5 -65.0 -37.2 6.7 36.7 -28.7 63 64 A E S S- 0 0 166 0, 0.0 338,-0.1 0, 0.0 3,-0.1 -0.839 90.4-137.0 -95.5 106.6 3.7 39.1 -28.4 64 65 A A - 0 0 24 -2,-0.8 2,-0.1 336,-0.2 336,-0.1 -0.298 20.4-111.0 -59.1 140.6 3.1 40.0 -24.7 65 66 A K - 0 0 69 1,-0.1 5,-0.2 -4,-0.1 -1,-0.1 -0.498 24.6-153.7 -64.7 145.5 -0.4 40.0 -23.3 66 67 A Q + 0 0 170 1,-0.4 -1,-0.1 -2,-0.1 4,-0.1 0.838 64.1 57.8 -96.2 -36.4 -1.4 43.6 -22.5 67 68 A V S S+ 0 0 61 2,-0.1 -1,-0.4 284,-0.0 2,-0.1 -0.984 95.4 20.3-144.8 142.5 -4.0 43.0 -19.8 68 69 A P S S- 0 0 74 0, 0.0 281,-0.1 0, 0.0 283,-0.1 0.673 98.7 -82.8 -82.9-160.6 -4.1 41.7 -17.2 69 70 A V - 0 0 11 279,-0.2 2,-0.3 -2,-0.1 -2,-0.1 -0.269 49.7-161.1 -60.1 143.7 -0.6 41.2 -15.7 70 71 A S - 0 0 0 329,-0.3 329,-2.7 -5,-0.2 2,-0.3 -0.935 11.1-172.9-130.4 157.8 1.3 38.1 -16.9 71 72 A Y - 0 0 40 -2,-0.3 88,-2.6 327,-0.2 89,-0.5 -0.961 4.6-162.4-154.2 133.0 4.2 36.0 -15.6 72 73 A Y B +H 158 0B 31 -2,-0.3 2,-0.2 86,-0.2 86,-0.1 -0.920 20.6 152.3-119.7 138.5 6.3 33.1 -17.0 73 74 A D > - 0 0 51 84,-0.5 3,-1.4 -2,-0.4 -14,-0.1 -0.642 21.1-165.1-159.8 100.2 8.6 30.6 -15.3 74 75 A S T 3 S+ 0 0 62 1,-0.3 -16,-0.1 -2,-0.2 -15,-0.1 0.725 88.6 55.5 -64.0 -20.6 9.0 27.2 -17.0 75 76 A T T > S+ 0 0 83 -17,-0.1 3,-1.0 3,-0.0 -1,-0.3 0.629 78.3 114.5 -87.5 -14.8 10.6 25.7 -13.8 76 77 A Y T < S+ 0 0 4 -3,-1.4 -29,-0.1 1,-0.2 -3,-0.1 -0.331 83.2 11.9 -61.4 135.6 7.7 26.5 -11.5 77 78 A L T 3 S+ 0 0 3 -31,-0.1 -30,-0.5 1,-0.0 -1,-0.2 0.840 92.7 115.5 68.1 37.5 5.9 23.4 -10.1 78 79 A S < + 0 0 70 -3,-1.0 2,-0.3 -32,-0.1 -2,-0.1 0.609 58.3 71.0-106.8 -16.7 8.5 20.9 -11.4 79 80 A T S > S- 0 0 65 -4,-0.2 4,-2.2 1,-0.1 3,-0.3 -0.699 82.9-118.7-106.1 155.4 9.8 19.6 -8.0 80 81 A D H > S+ 0 0 69 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.829 113.2 54.7 -55.2 -36.4 8.1 17.3 -5.4 81 82 A N H > S+ 0 0 117 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.900 108.3 45.9 -74.0 -35.6 8.4 20.0 -2.8 82 83 A E H > S+ 0 0 55 -3,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.875 112.6 52.5 -68.8 -36.6 6.5 22.6 -4.8 83 84 A K H X S+ 0 0 21 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.900 111.0 46.9 -64.7 -39.0 3.9 19.9 -5.7 84 85 A D H X S+ 0 0 33 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.922 114.8 45.6 -66.8 -44.3 3.5 19.2 -2.0 85 86 A N H X S+ 0 0 38 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.888 110.7 55.0 -66.6 -34.8 3.3 22.9 -1.2 86 87 A Y H X S+ 0 0 0 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.942 108.5 48.4 -58.7 -47.6 0.9 23.3 -4.1 87 88 A L H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.876 111.4 47.6 -63.7 -42.3 -1.4 20.6 -2.7 88 89 A K H X S+ 0 0 57 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.868 111.8 53.1 -67.9 -35.7 -1.5 22.0 0.8 89 90 A G H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.937 110.0 45.0 -62.8 -50.3 -2.2 25.5 -0.6 90 91 A V H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.908 113.8 50.8 -62.8 -42.4 -5.2 24.4 -2.7 91 92 A T H X S+ 0 0 7 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.926 110.2 49.9 -58.6 -46.4 -6.6 22.4 0.2 92 93 A K H X S+ 0 0 25 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.907 108.8 52.0 -62.5 -40.3 -6.2 25.4 2.6 93 94 A L H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.902 107.9 52.5 -65.1 -38.1 -8.0 27.6 0.1 94 95 A F H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.926 109.0 49.1 -60.2 -42.4 -10.9 25.1 -0.1 95 96 A E H X S+ 0 0 28 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.874 108.9 53.4 -67.3 -34.8 -11.2 25.1 3.7 96 97 A R H < S+ 0 0 2 -4,-2.1 4,-0.3 2,-0.2 -1,-0.2 0.918 112.6 43.6 -63.8 -43.8 -11.2 29.0 3.7 97 98 A I H >< S+ 0 0 0 -4,-2.1 3,-1.5 1,-0.2 7,-0.4 0.922 113.9 50.9 -64.7 -44.1 -14.0 29.0 1.2 98 99 A Y H 3< S+ 0 0 44 -4,-2.7 6,-0.3 1,-0.3 -1,-0.2 0.754 96.8 68.7 -67.2 -27.0 -15.9 26.2 3.0 99 100 A S T 3< S+ 0 0 55 -4,-1.7 2,-0.3 -5,-0.2 -1,-0.3 0.624 92.9 73.7 -69.9 -11.3 -15.6 28.1 6.3 100 101 A T S <> S- 0 0 15 -3,-1.5 4,-3.1 -4,-0.3 5,-0.2 -0.734 85.1-130.5 -98.6 153.9 -18.0 30.7 4.9 101 102 A D H > S+ 0 0 115 -2,-0.3 4,-1.9 2,-0.2 5,-0.1 0.860 112.3 49.1 -68.5 -35.6 -21.7 30.0 4.5 102 103 A L H > S+ 0 0 4 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.920 113.4 47.4 -67.9 -42.5 -21.6 31.2 0.9 103 104 A G H > S+ 0 0 0 -6,-0.4 4,-2.9 2,-0.2 5,-0.3 0.939 109.9 51.4 -63.1 -46.7 -18.6 29.0 0.3 104 105 A R H X S+ 0 0 120 -4,-3.1 4,-1.8 -7,-0.4 -1,-0.2 0.895 113.5 46.6 -56.0 -42.6 -20.2 26.0 1.9 105 106 A M H X S+ 0 0 76 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.920 112.0 49.2 -66.4 -47.2 -23.2 26.6 -0.4 106 107 A L H X S+ 0 0 1 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.930 112.4 47.7 -57.8 -48.2 -21.1 27.0 -3.5 107 108 A L H X S+ 0 0 0 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.849 110.3 51.8 -66.5 -35.3 -19.1 23.9 -2.9 108 109 A T H X S+ 0 0 65 -4,-1.8 4,-1.9 -5,-0.3 -1,-0.2 0.894 108.8 51.3 -66.8 -40.0 -22.2 21.8 -2.1 109 110 A S H X S+ 0 0 17 -4,-2.3 4,-0.8 1,-0.2 -2,-0.2 0.895 109.4 51.1 -61.9 -39.1 -23.8 23.0 -5.4 110 111 A I H >< S+ 0 0 0 -4,-2.0 3,-0.6 1,-0.2 -2,-0.2 0.917 107.8 51.3 -65.8 -41.6 -20.6 22.0 -7.3 111 112 A V H 3< S+ 0 0 30 -4,-2.1 3,-0.3 1,-0.3 -1,-0.2 0.881 112.7 45.9 -65.8 -35.1 -20.7 18.5 -5.7 112 113 A R H 3< S+ 0 0 105 -4,-1.9 2,-1.3 1,-0.2 -1,-0.3 0.625 88.6 93.5 -75.5 -15.9 -24.3 18.0 -6.8 113 114 A G << + 0 0 0 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.1 -0.065 56.7 171.7 -77.8 38.4 -23.6 19.4 -10.3 114 115 A I - 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