==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-JUN-10 3NF3 . COMPND 2 MOLECULE: BONT/A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR J.E.ZUNIGA . 399 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18168.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 256 64.2 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 . 50 12.5 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 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 29 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 100 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 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 4 1 2 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 0 142 0, 0.0 3,-0.1 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 158.1 11.4 16.0 26.8 2 2 A P - 0 0 95 0, 0.0 2,-1.2 0, 0.0 96,-0.1 0.258 360.0-119.9 -71.2 11.3 14.3 18.0 28.3 3 3 A F S S+ 0 0 3 95,-0.1 2,-0.6 2,-0.1 92,-0.0 -0.650 97.0 56.4 76.8 -76.9 14.2 18.5 24.5 4 4 A V S S- 0 0 7 -2,-1.2 34,-0.2 1,-0.1 33,-0.1 -0.789 79.6-148.9 -83.1 124.9 17.6 17.2 23.5 5 5 A N + 0 0 81 32,-1.0 2,-0.3 -2,-0.6 -1,-0.1 0.443 66.6 4.1 -81.3 -0.6 17.7 13.6 24.8 6 6 A K S S- 0 0 85 31,-0.2 2,-1.3 -4,-0.1 -1,-0.1 -0.957 73.5 -99.2-174.5 158.6 21.5 13.4 25.5 7 7 A Q - 0 0 156 -2,-0.3 2,-0.1 -3,-0.0 81,-0.1 -0.693 46.2-159.2 -87.8 90.0 24.8 15.2 25.5 8 8 A F - 0 0 4 -2,-1.3 2,-0.4 79,-0.1 83,-0.1 -0.425 9.4-160.2 -69.7 139.3 26.4 14.1 22.2 9 9 A N > - 0 0 68 -2,-0.1 3,-1.8 1,-0.1 75,-0.1 -0.929 27.1-124.9-109.1 146.1 30.1 14.3 21.7 10 10 A Y T 3 S+ 0 0 12 -2,-0.4 -1,-0.1 1,-0.3 71,-0.1 0.816 112.0 53.9 -61.1 -28.2 31.1 14.3 18.0 11 11 A K T 3 S+ 0 0 141 69,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.492 78.4 126.1 -85.9 -4.3 33.4 11.3 18.8 12 12 A D S < S- 0 0 40 -3,-1.8 2,-0.0 1,-0.1 -4,-0.0 -0.279 72.6 -99.8 -51.5 137.2 30.5 9.3 20.4 13 13 A P - 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.352 37.6-107.9 -61.6 138.9 30.3 5.8 18.7 14 14 A V - 0 0 72 1,-0.1 6,-0.2 -3,-0.1 21,-0.0 -0.354 32.9-179.9 -63.1 148.4 27.6 5.4 16.0 15 15 A N - 0 0 78 4,-3.1 5,-0.2 -2,-0.0 -1,-0.1 0.237 42.5-120.6-132.8 6.3 24.7 3.2 17.1 16 16 A G S S+ 0 0 21 3,-1.8 4,-0.2 1,-0.1 -2,-0.1 0.439 100.6 69.7 68.5 -1.5 22.7 3.4 13.9 17 17 A V S S- 0 0 90 2,-0.4 -1,-0.1 19,-0.0 3,-0.1 0.798 121.8 -8.9-111.1 -59.2 19.8 4.9 15.9 18 18 A D S S+ 0 0 16 1,-0.3 18,-2.3 17,-0.1 2,-0.4 0.435 135.9 48.3-124.2 -4.1 20.6 8.5 17.0 19 19 A I E S+A 35 0A 6 16,-0.2 -4,-3.1 2,-0.0 -3,-1.8 -0.937 82.1 124.9-129.8 114.6 24.3 8.6 16.0 20 20 A A E -A 34 0A 2 14,-1.6 14,-3.4 -2,-0.4 2,-0.4 -0.965 59.6 -97.4-156.9 168.5 24.9 7.3 12.5 21 21 A Y E +A 33 0A 97 -2,-0.3 116,-2.7 12,-0.3 2,-0.3 -0.829 48.9 175.0 -94.1 137.1 26.4 7.9 9.0 22 22 A I E -AB 32 136A 0 10,-2.4 10,-2.0 -2,-0.4 2,-0.4 -0.897 28.4-132.5-137.4 165.0 23.9 9.1 6.5 23 23 A K E - B 0 135A 87 112,-2.1 112,-1.7 -2,-0.3 7,-0.0 -0.944 14.0-146.2-115.2 146.4 23.3 10.3 2.9 24 24 A I - 0 0 0 -2,-0.4 110,-0.1 110,-0.2 107,-0.1 -0.922 45.1 -91.9-111.4 109.0 21.3 13.4 1.9 25 25 A P 0 0 38 0, 0.0 -1,-0.0 0, 0.0 25,-0.0 0.243 360.0 360.0 -17.0 109.9 19.6 12.9 -1.5 26 26 A N 0 0 101 3,-0.1 -3,-0.0 26,-0.0 0, 0.0 0.776 360.0 360.0 -97.6 360.0 22.1 14.3 -3.9 27 ! 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 28 29 A Q 0 0 228 0, 0.0 2,-0.3 0, 0.0 -5,-0.0 0.000 360.0 360.0 360.0 149.8 27.1 10.3 -5.2 29 30 A M - 0 0 33 3,-0.0 3,-0.1 0, 0.0 -3,-0.1 -0.920 360.0-114.7-122.1 149.6 28.3 11.5 -1.8 30 31 A Q - 0 0 153 -2,-0.3 -8,-0.1 1,-0.1 0, 0.0 -0.572 48.8 -95.2 -74.7 148.1 30.3 9.7 0.9 31 32 A P - 0 0 61 0, 0.0 2,-0.3 0, 0.0 -8,-0.2 -0.223 39.4-153.4 -62.9 155.2 28.4 9.2 4.1 32 33 A V E -A 22 0A 5 -10,-2.0 -10,-2.4 -3,-0.1 2,-0.4 -0.944 23.3-101.3-129.3 155.2 28.7 11.8 6.9 33 34 A K E +A 21 0A 18 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.3 -0.603 45.4 179.1 -78.0 124.9 28.2 11.5 10.7 34 35 A A E -A 20 0A 0 -14,-3.4 -14,-1.6 -2,-0.4 2,-0.4 -0.797 17.7-145.0-124.0 166.8 24.9 12.9 11.9 35 36 A F E -AC 19 43A 0 8,-1.6 8,-2.4 -2,-0.3 2,-0.9 -0.976 8.0-145.9-139.6 119.4 23.1 13.1 15.2 36 37 A K E + C 0 42A 36 -18,-2.3 6,-0.2 -2,-0.4 3,-0.1 -0.775 21.4 174.7 -84.2 108.6 19.4 12.9 16.0 37 38 A I E - 0 0 0 4,-1.6 -32,-1.0 -2,-0.9 2,-0.3 0.538 68.6 -1.9 -91.4 -7.7 19.0 15.3 18.8 38 39 A H E > S- C 0 41A 2 3,-1.2 3,-2.9 -34,-0.2 -1,-0.3 -0.946 99.6 -61.4-173.3 154.0 15.3 14.8 18.9 39 40 A N T 3 S+ 0 0 93 -2,-0.3 109,-0.1 1,-0.3 3,-0.0 -0.215 124.7 0.3 -43.4 125.6 12.5 13.0 17.1 40 41 A K T 3 S+ 0 0 26 107,-0.2 109,-2.3 1,-0.1 110,-2.0 0.359 113.1 104.6 74.6 -5.3 12.5 14.1 13.5 41 42 A I E < +Cd 38 150A 0 -3,-2.9 -4,-1.6 108,-0.2 -3,-1.2 -0.922 44.5 176.7-120.4 117.2 15.5 16.5 14.1 42 43 A W E -Cd 36 151A 0 108,-2.6 110,-2.7 -2,-0.5 2,-0.5 -0.840 17.3-151.0-117.3 152.5 19.0 15.8 13.0 43 44 A V E -Cd 35 152A 0 -8,-2.4 -8,-1.6 -2,-0.3 110,-0.2 -0.984 4.8-168.6-123.5 122.7 22.3 17.8 13.1 44 45 A I E - d 0 153A 0 108,-2.9 2,-2.5 -2,-0.5 110,-1.2 -0.900 10.3-156.8-111.5 101.1 25.0 17.3 10.5 45 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.325 58.6 102.4 -73.9 57.0 28.2 19.0 11.7 46 47 A E E S- 0 0 35 -2,-2.5 108,-1.4 108,-0.1 2,-0.2 -0.969 82.4 -95.5-138.0 152.9 29.6 19.4 8.2 47 48 A R E - d 0 154A 13 30,-0.4 2,-1.5 -2,-0.3 109,-0.2 -0.495 49.3-111.4 -64.5 134.3 30.0 22.2 5.7 48 49 A D + 0 0 0 106,-1.0 109,-0.2 107,-0.8 -1,-0.1 -0.545 62.3 142.4 -77.6 92.0 27.0 21.9 3.3 49 50 A T + 0 0 50 -2,-1.5 -1,-0.2 7,-0.1 -2,-0.1 -0.011 66.4 53.5-113.7 27.9 28.6 20.9 -0.0 50 51 A F S S+ 0 0 34 -21,-0.0 5,-0.2 -25,-0.0 -2,-0.1 0.707 84.0 68.0-121.2 -63.6 25.7 18.5 -1.0 51 52 A T S S+ 0 0 16 1,-0.1 5,-0.1 2,-0.1 -2,-0.1 0.583 106.4 48.1 -45.9 -15.9 22.3 20.1 -1.0 52 53 A N > - 0 0 41 3,-0.4 3,-0.9 1,-0.1 -1,-0.1 -0.989 61.3-162.1-132.2 126.1 23.3 22.3 -4.0 53 54 A P T 3 S+ 0 0 117 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.901 101.1 52.2 -66.2 -41.5 25.0 21.1 -7.2 54 55 A E T 3 S+ 0 0 181 1,-0.2 3,-0.1 2,-0.1 2,-0.1 0.352 109.7 57.0 -75.6 6.7 26.0 24.7 -7.9 55 56 A E < + 0 0 47 -3,-0.9 -3,-0.4 -5,-0.2 -1,-0.2 -0.486 61.0 118.2-138.5 67.6 27.5 24.8 -4.3 56 57 A G + 0 0 37 -3,-0.4 2,-0.3 -5,-0.1 -7,-0.1 -0.080 63.1 71.3-120.0 32.4 30.0 22.0 -3.9 57 58 A D 0 0 124 -3,-0.1 100,-0.5 1,-0.0 -3,-0.0 -0.910 360.0 360.0-141.9 168.2 33.1 24.1 -3.1 58 59 A L 0 0 53 -2,-0.3 15,-0.2 98,-0.1 16,-0.2 0.173 360.0 360.0-130.1 360.0 34.5 26.3 -0.3 59 ! 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 60 61 A P 0 0 92 0, 0.0 -2,-0.1 0, 0.0 12,-0.0 0.000 360.0 360.0 360.0 125.3 35.2 32.0 -2.0 61 62 A P > - 0 0 66 0, 0.0 3,-2.0 0, 0.0 0, 0.0 -0.290 360.0-103.4 -70.9 156.1 34.1 33.0 -5.5 62 63 A P T 3 S+ 0 0 123 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.792 118.9 36.8 -47.1 -45.0 35.8 35.7 -7.6 63 64 A E T 3 S+ 0 0 175 2,-0.0 0, 0.0 0, 0.0 0, 0.0 0.084 86.1 154.7-103.6 24.5 33.2 38.4 -7.0 64 65 A A < - 0 0 27 -3,-2.0 2,-0.1 1,-0.1 8,-0.0 -0.077 44.3-115.0 -52.2 146.3 32.3 37.5 -3.4 65 66 A K - 0 0 88 1,-0.1 2,-0.2 6,-0.0 -1,-0.1 -0.331 32.4-120.1 -77.0 166.9 30.9 40.2 -1.2 66 67 A Q >> - 0 0 143 1,-0.2 3,-2.1 5,-0.1 4,-1.8 -0.471 46.4 -33.2-102.5 173.6 32.9 41.4 1.8 67 68 A V T 34 S+ 0 0 40 1,-0.3 -1,-0.2 2,-0.2 4,-0.1 -0.406 118.9 24.5 -55.4 140.5 32.3 41.4 5.6 68 69 A P T 34 S+ 0 0 26 0, 0.0 -1,-0.3 0, 0.0 284,-0.2 -0.893 125.5 47.3-102.0 23.7 29.8 41.8 7.1 69 70 A V T <4 S+ 0 0 33 -3,-2.1 2,-0.3 1,-0.2 -2,-0.2 0.930 125.3 7.7 -79.8 -53.6 27.6 40.5 4.2 70 71 A S < - 0 0 8 -4,-1.8 2,-0.3 89,-0.1 -1,-0.2 -0.815 63.4-168.8-122.7 164.7 29.6 37.4 3.4 71 72 A Y - 0 0 48 -2,-0.3 88,-2.4 -3,-0.1 89,-0.4 -0.938 6.7-159.1-156.5 135.9 32.6 35.7 5.0 72 73 A Y B +H 158 0B 52 -2,-0.3 86,-0.1 86,-0.2 2,-0.1 -0.888 26.1 145.7-124.3 146.9 34.8 32.9 3.8 73 74 A D > - 0 0 44 84,-0.5 3,-2.1 -2,-0.3 -2,-0.0 -0.420 22.8-165.6-177.6 90.7 37.2 30.3 5.4 74 75 A S T 3 S+ 0 0 76 1,-0.3 -27,-0.1 -16,-0.2 83,-0.0 0.577 88.5 66.7 -62.7 -8.8 37.4 26.9 3.8 75 76 A T T > S+ 0 0 81 -17,-0.1 3,-0.9 2,-0.0 -1,-0.3 0.681 74.3 110.5 -84.5 -20.3 39.1 25.7 6.9 76 77 A Y T < S+ 0 0 3 -3,-2.1 -29,-0.1 1,-0.2 -3,-0.1 -0.346 85.6 7.3 -67.4 133.1 36.0 26.2 9.1 77 78 A L T 3 S+ 0 0 3 -2,-0.1 -30,-0.4 -31,-0.1 -1,-0.2 0.861 92.5 118.7 67.4 40.4 34.4 22.9 10.4 78 79 A S < + 0 0 69 -3,-0.9 2,-0.3 -32,-0.1 -2,-0.1 0.499 59.5 61.7-115.0 -7.2 37.1 20.7 9.1 79 80 A T S > S- 0 0 71 -4,-0.2 4,-2.0 1,-0.1 5,-0.1 -0.784 84.4-117.3-114.5 162.7 38.4 19.1 12.3 80 81 A D H > S+ 0 0 72 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.835 114.2 57.6 -68.0 -32.8 36.6 16.9 14.9 81 82 A N H > S+ 0 0 117 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.911 108.5 46.4 -61.6 -42.2 37.1 19.5 17.6 82 83 A E H > S+ 0 0 44 2,-0.2 4,-3.1 1,-0.2 -2,-0.2 0.917 113.4 48.3 -65.5 -44.6 35.3 22.1 15.5 83 84 A K H X S+ 0 0 22 -4,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.895 111.0 50.2 -64.1 -41.5 32.5 19.7 14.7 84 85 A D H X S+ 0 0 40 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.916 114.2 46.0 -60.8 -43.1 32.1 18.7 18.3 85 86 A N H X S+ 0 0 40 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.909 111.8 50.5 -66.1 -44.4 31.9 22.4 19.2 86 87 A Y H X S+ 0 0 0 -4,-3.1 4,-2.5 2,-0.2 5,-0.2 0.936 111.8 49.3 -56.9 -47.9 29.5 23.1 16.4 87 88 A L H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.924 112.4 45.8 -59.6 -48.7 27.3 20.2 17.6 88 89 A K H X S+ 0 0 53 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.800 111.8 53.5 -68.6 -28.0 27.3 21.4 21.2 89 90 A G H X S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.951 109.4 46.3 -68.4 -50.7 26.6 24.9 20.1 90 91 A V H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.911 111.9 53.1 -57.4 -44.3 23.5 24.0 18.1 91 92 A T H X S+ 0 0 13 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.938 107.1 51.3 -54.8 -51.3 22.3 21.8 21.0 92 93 A K H X S+ 0 0 27 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.881 108.6 51.4 -54.7 -42.9 22.6 24.7 23.4 93 94 A L H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.866 107.2 52.7 -69.0 -36.2 20.6 27.0 21.2 94 95 A F H X S+ 0 0 0 -4,-2.0 4,-2.9 2,-0.2 -1,-0.2 0.917 111.4 46.8 -61.5 -44.1 17.8 24.5 20.9 95 96 A E H X S+ 0 0 31 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.902 112.1 50.8 -64.7 -39.7 17.7 24.2 24.6 96 97 A R H < S+ 0 0 3 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.897 114.1 43.7 -64.2 -42.0 17.7 28.0 24.9 97 98 A I H >< S+ 0 0 0 -4,-2.6 3,-1.5 1,-0.2 6,-0.4 0.925 114.1 50.4 -67.8 -45.3 14.9 28.3 22.4 98 99 A Y H 3< S+ 0 0 24 -4,-2.9 6,-0.3 1,-0.3 -2,-0.2 0.785 96.0 70.6 -64.0 -29.8 12.9 25.4 24.0 99 100 A S T 3< S+ 0 0 54 -4,-1.9 2,-0.3 -5,-0.2 -1,-0.3 0.591 90.3 76.4 -68.3 -8.9 13.3 27.0 27.5 100 101 A T S <> S- 0 0 14 -3,-1.5 4,-3.4 -4,-0.2 5,-0.2 -0.800 85.1-129.5-100.8 147.6 10.8 29.7 26.3 101 102 A D H > S+ 0 0 118 -2,-0.3 4,-1.9 2,-0.2 5,-0.1 0.907 112.6 49.0 -57.7 -43.1 7.1 29.1 26.1 102 103 A L H > S+ 0 0 6 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.954 114.3 44.7 -60.9 -50.1 7.2 30.5 22.5 103 104 A G H > S+ 0 0 0 -6,-0.4 4,-2.9 1,-0.2 5,-0.3 0.882 108.0 57.3 -63.3 -42.5 10.1 28.3 21.6 104 105 A R H X S+ 0 0 127 -4,-3.4 4,-1.4 -7,-0.4 -1,-0.2 0.914 111.7 43.7 -51.8 -44.9 8.6 25.3 23.2 105 106 A M H X S+ 0 0 76 -4,-1.9 4,-2.8 -5,-0.2 5,-0.2 0.946 112.5 49.8 -69.2 -50.7 5.5 25.7 21.0 106 107 A L H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.924 112.0 49.1 -52.8 -47.1 7.4 26.5 17.7 107 108 A L H X S+ 0 0 0 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.852 111.5 49.9 -64.7 -33.1 9.6 23.4 18.3 108 109 A T H X S+ 0 0 50 -4,-1.4 4,-2.2 -5,-0.3 -1,-0.2 0.888 108.8 50.8 -71.7 -41.4 6.5 21.3 18.9 109 110 A S H X S+ 0 0 16 -4,-2.8 4,-0.9 1,-0.2 -2,-0.2 0.860 111.0 52.0 -62.0 -34.4 4.8 22.5 15.8 110 111 A I H < S+ 0 0 0 -4,-2.0 3,-0.3 -5,-0.2 -2,-0.2 0.914 108.8 46.8 -70.0 -45.9 8.0 21.6 13.9 111 112 A V H < S+ 0 0 23 -4,-2.1 3,-0.2 1,-0.2 -2,-0.2 0.894 116.0 46.9 -62.4 -38.0 8.2 18.1 15.2 112 113 A R H < S+ 0 0 129 -4,-2.2 2,-2.0 1,-0.2 -1,-0.2 0.717 90.1 90.6 -74.4 -19.2 4.5 17.6 14.4 113 114 A G < + 0 0 0 -4,-0.9 -1,-0.2 -3,-0.3 -2,-0.1 -0.182 57.9 171.6 -80.8 47.4 5.0 19.2 11.0 114 115 A I - 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