==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-JUN-02 1M01 . COMPND 2 MOLECULE: BETA-N-ACETYLHEXOSAMINIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES PLICATUS; . AUTHOR S.J WILLIAMS,B.L.MARK,D.J.VOCADLO,M.N.G.JAMES,S.G.WITHERS . 499 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17991.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 331 66.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 4.8 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 38 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 121 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 1 1 1 1 1 1 1 0 2 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 1 4 1 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 PARALLEL BRIDGES PER LADDER . 0 1 1 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 . 2 0 0 0 0 1 0 1 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 8 A D 0 0 126 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 39.4 35.1 51.6 4.8 2 9 A R + 0 0 63 1,-0.2 497,-0.0 2,-0.1 0, 0.0 0.872 360.0 44.4 -57.4 -42.2 31.4 52.6 5.3 3 10 A K S S+ 0 0 116 1,-0.2 117,-1.5 116,-0.1 -1,-0.2 0.860 130.3 20.4 -73.6 -39.9 31.2 54.0 1.8 4 11 A A S S- 0 0 39 115,-0.2 -1,-0.2 114,-0.1 -2,-0.1 -0.665 84.4-155.9-134.5 79.0 33.0 51.2 -0.1 5 12 A P - 0 0 31 0, 0.0 -3,-0.1 0, 0.0 4,-0.1 -0.079 21.0-127.1 -52.4 150.7 32.9 48.0 2.1 6 13 A V S S+ 0 0 104 2,-0.1 0, 0.0 1,-0.1 0, 0.0 0.907 96.0 30.9 -66.9 -41.9 35.6 45.4 1.5 7 14 A R S S- 0 0 150 1,-0.1 -1,-0.1 125,-0.0 127,-0.0 -0.816 99.2 -89.3-117.3 157.6 32.9 42.7 1.1 8 15 A P - 0 0 37 0, 0.0 109,-0.1 0, 0.0 125,-0.1 -0.205 45.7-100.9 -63.7 153.1 29.3 42.9 -0.2 9 16 A T - 0 0 24 107,-0.7 125,-0.5 123,-0.3 106,-0.0 -0.465 54.0 -81.6 -73.6 146.1 26.3 43.7 2.0 10 17 A P > - 0 0 48 0, 0.0 3,-1.0 0, 0.0 -1,-0.1 -0.088 33.2-125.3 -47.8 142.8 24.2 40.7 3.1 11 18 A L T 3 S+ 0 0 6 1,-0.3 11,-0.1 124,-0.2 -2,-0.1 0.740 111.4 48.7 -63.9 -24.5 21.7 39.4 0.6 12 19 A D T 3 S+ 0 0 82 1,-0.1 2,-2.1 9,-0.1 -1,-0.3 0.555 83.3 100.5 -92.5 -9.5 18.9 39.8 3.2 13 20 A R < + 0 0 88 -3,-1.0 2,-0.3 4,-0.1 -1,-0.1 -0.422 58.9 105.2 -79.7 69.2 19.9 43.3 4.3 14 21 A V - 0 0 0 -2,-2.1 461,-0.1 4,-0.0 462,-0.1 -0.963 67.1 -99.5-143.2 159.3 17.3 45.2 2.3 15 22 A I S S+ 0 0 0 -2,-0.3 2,-0.1 2,-0.1 440,-0.1 -0.996 105.7 40.2-129.7 126.9 14.1 47.1 3.0 16 23 A P S S- 0 0 0 0, 0.0 -1,-0.1 0, 0.0 439,-0.1 0.470 104.7-117.1 -65.9 151.2 11.3 46.0 2.5 17 24 A A - 0 0 7 -2,-0.1 -2,-0.1 1,-0.1 449,-0.1 -0.416 36.3-116.6 -59.2 126.8 12.5 42.6 3.9 18 25 A P - 0 0 8 0, 0.0 3,-0.2 0, 0.0 122,-0.1 -0.310 13.1-121.2 -67.0 154.7 12.1 40.2 1.0 19 26 A A S S+ 0 0 40 1,-0.2 2,-0.4 122,-0.1 121,-0.2 0.897 97.2 13.8 -61.8 -41.7 9.6 37.3 1.2 20 27 A S E -A 139 0A 54 119,-1.6 119,-2.0 2,-0.0 2,-0.4 -0.980 64.8-176.8-143.1 126.8 12.4 34.8 0.7 21 28 A V E +A 138 0A 45 -2,-0.4 117,-0.2 117,-0.2 -9,-0.1 -0.987 3.6 176.3-125.2 125.7 16.2 35.1 0.8 22 29 A D E -A 137 0A 102 115,-2.8 115,-2.4 -2,-0.4 2,-0.0 -0.762 14.1-164.0-131.3 86.8 18.5 32.2 -0.0 23 30 A P E +A 136 0A 87 0, 0.0 113,-0.3 0, 0.0 2,-0.3 -0.346 26.4 130.4 -70.2 149.5 22.2 33.3 0.1 24 31 A G + 0 0 41 111,-1.9 67,-0.1 1,-0.2 -2,-0.1 -0.889 38.3 20.9 172.2 158.1 24.9 31.1 -1.5 25 32 A G S S- 0 0 82 -2,-0.3 110,-0.4 110,-0.1 -1,-0.2 -0.069 94.1 -38.3 66.0-169.3 27.9 30.9 -3.8 26 33 A A - 0 0 50 1,-0.1 110,-0.2 108,-0.1 -2,-0.1 -0.428 65.6-108.3 -85.7 163.7 30.1 33.8 -4.9 27 34 A P - 0 0 33 0, 0.0 2,-0.3 0, 0.0 107,-0.2 -0.309 27.1-109.0 -86.4 173.7 28.7 37.3 -5.6 28 35 A Y E -G 133 0B 18 105,-2.5 105,-2.4 -2,-0.1 2,-0.4 -0.737 27.1-154.0 -98.5 153.3 28.4 39.1 -8.9 29 36 A R E -G 132 0B 129 -2,-0.3 2,-0.5 103,-0.2 103,-0.2 -0.993 9.4-138.9-131.5 124.2 30.7 41.9 -9.7 30 37 A I E -G 131 0B 2 101,-2.4 101,-0.5 -2,-0.4 2,-0.3 -0.708 29.2-177.3 -82.4 129.0 29.8 44.7 -12.1 31 38 A T > - 0 0 71 -2,-0.5 3,-2.8 99,-0.1 28,-0.0 -0.813 43.8 -88.3-123.4 166.5 32.7 45.6 -14.3 32 39 A R T 3 S+ 0 0 198 1,-0.3 30,-0.6 -2,-0.3 31,-0.4 0.711 123.8 50.8 -44.8 -30.1 33.3 48.3 -17.0 33 40 A G T 3 S+ 0 0 47 28,-0.1 -1,-0.3 29,-0.1 39,-0.1 0.455 77.0 132.6 -93.0 1.0 32.1 45.9 -19.8 34 41 A T < - 0 0 7 -3,-2.8 2,-0.3 37,-0.1 29,-0.3 -0.277 39.4-158.4 -58.9 130.5 28.8 44.9 -18.2 35 42 A H - 0 0 78 28,-0.2 38,-1.9 35,-0.1 2,-0.7 -0.778 14.7-132.7-106.6 151.5 25.8 45.0 -20.5 36 43 A I E -bc 65 73A 0 28,-2.8 30,-2.2 -2,-0.3 2,-0.5 -0.922 24.2-159.4-107.8 107.4 22.1 45.2 -19.4 37 44 A R E +bc 66 74A 48 36,-2.4 38,-2.8 -2,-0.7 2,-0.3 -0.782 16.7 171.9 -91.8 123.7 20.2 42.6 -21.4 38 45 A V E - c 0 75A 0 28,-2.4 38,-0.1 -2,-0.5 7,-0.1 -0.777 37.6 -89.7-124.2 169.2 16.4 43.2 -21.7 39 46 A D - 0 0 32 36,-0.5 2,-2.2 -2,-0.3 6,-0.2 -0.343 50.1 -97.4 -73.1 161.9 13.6 41.6 -23.6 40 47 A D S S+ 0 0 130 27,-0.2 2,-0.3 4,-0.1 -1,-0.1 -0.447 90.1 101.5 -81.8 67.7 12.8 43.0 -27.0 41 48 A S S > S- 0 0 36 -2,-2.2 4,-2.5 1,-0.1 5,-0.2 -0.982 78.3-119.9-147.2 155.6 9.9 45.2 -25.7 42 49 A R H > S+ 0 0 179 -2,-0.3 4,-2.8 1,-0.2 5,-0.1 0.942 113.8 49.1 -60.7 -50.1 9.4 48.8 -24.8 43 50 A E H > S+ 0 0 88 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.854 112.4 48.2 -60.1 -37.8 8.5 48.1 -21.2 44 51 A A H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 3,-0.3 0.959 113.3 46.1 -68.1 -50.7 11.5 45.9 -20.7 45 52 A R H X S+ 0 0 83 -4,-2.5 4,-3.1 1,-0.2 5,-0.3 0.890 106.5 61.3 -57.3 -41.4 13.9 48.4 -22.2 46 53 A R H X S+ 0 0 140 -4,-2.8 4,-1.6 1,-0.2 -1,-0.2 0.901 107.0 43.6 -52.8 -46.9 12.3 51.1 -20.1 47 54 A V H X S+ 0 0 5 -4,-1.4 4,-2.3 -3,-0.3 -1,-0.2 0.862 112.3 55.0 -68.9 -34.6 13.3 49.4 -16.9 48 55 A G H X S+ 0 0 0 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.938 108.2 46.6 -63.6 -46.8 16.7 48.7 -18.4 49 56 A D H X S+ 0 0 72 -4,-3.1 4,-2.5 1,-0.2 -1,-0.2 0.853 110.4 54.8 -63.3 -35.1 17.4 52.4 -19.1 50 57 A Y H X S+ 0 0 19 -4,-1.6 4,-1.5 -5,-0.3 -1,-0.2 0.932 110.9 44.6 -63.2 -46.5 16.1 53.3 -15.6 51 58 A L H X S+ 0 0 2 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.928 112.0 52.5 -63.4 -46.1 18.7 50.9 -14.1 52 59 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 3,-0.2 0.910 108.0 51.3 -57.2 -44.1 21.4 52.1 -16.4 53 60 A D H < S+ 0 0 102 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.843 108.1 52.7 -62.9 -34.8 20.7 55.8 -15.4 54 61 A L H < S+ 0 0 46 -4,-1.5 4,-0.4 -3,-0.2 -1,-0.2 0.837 118.5 35.1 -68.8 -33.5 20.9 54.8 -11.7 55 62 A L H X S+ 0 0 3 -4,-1.7 4,-2.2 -3,-0.2 5,-0.5 0.721 98.1 76.3 -95.7 -25.4 24.3 53.2 -12.1 56 63 A R H X S+ 0 0 80 -4,-2.5 4,-3.1 -5,-0.2 5,-0.1 0.912 91.7 52.8 -56.2 -49.6 26.2 55.2 -14.7 57 64 A P H 4 S+ 0 0 59 0, 0.0 -1,-0.2 0, 0.0 67,-0.1 0.932 117.5 34.8 -53.0 -53.4 27.2 58.2 -12.5 58 65 A A H 4 S+ 0 0 0 63,-0.4 69,-2.8 -4,-0.4 -2,-0.2 0.850 127.2 37.2 -73.1 -37.9 28.8 56.2 -9.7 59 66 A T H < S- 0 0 8 -4,-2.2 -3,-0.2 67,-0.2 -1,-0.2 0.850 88.2-146.7 -82.6 -35.8 30.3 53.5 -11.8 60 67 A G < + 0 0 52 -4,-3.1 -4,-0.1 -5,-0.5 2,-0.1 0.472 52.0 140.7 80.5 1.2 31.2 55.7 -14.7 61 68 A Y - 0 0 53 -6,-0.3 -1,-0.3 -5,-0.1 -2,-0.1 -0.373 61.5-128.7 -77.0 156.0 30.5 52.6 -16.9 62 69 A R - 0 0 189 -30,-0.6 -1,-0.1 -3,-0.1 -6,-0.1 0.908 31.7-174.7 -69.4 -44.6 28.7 52.7 -20.3 63 70 A L - 0 0 0 -31,-0.4 -28,-0.2 -29,-0.3 -7,-0.1 0.935 13.5-155.5 46.0 65.0 26.2 50.0 -19.3 64 71 A P - 0 0 13 0, 0.0 -28,-2.8 0, 0.0 2,-0.6 -0.406 6.2-137.1 -70.1 146.2 24.5 49.7 -22.7 65 72 A V E +b 36 0A 22 -30,-0.2 2,-0.3 -2,-0.1 -28,-0.2 -0.924 37.0 158.2-106.2 118.6 20.9 48.4 -22.7 66 73 A T E -b 37 0A 27 -30,-2.2 -28,-2.4 -2,-0.6 5,-0.1 -0.960 47.6-136.8-141.7 160.1 20.2 45.9 -25.5 67 74 A A S S+ 0 0 20 -2,-0.3 2,-0.3 -30,-0.2 -27,-0.2 0.020 84.5 66.5-101.8 25.2 17.9 43.1 -26.5 68 75 A H S S+ 0 0 126 -29,-0.1 3,-0.2 -28,-0.0 -2,-0.1 -0.976 79.9 24.3-143.6 157.1 20.7 40.8 -27.7 69 76 A G S S- 0 0 43 -2,-0.3 2,-0.5 1,-0.1 -3,-0.0 -0.263 92.8 -65.1 85.2-175.5 23.6 38.8 -26.3 70 77 A H - 0 0 195 -2,-0.1 -1,-0.1 4,-0.0 -35,-0.1 -0.602 56.3-164.1-115.0 71.2 24.2 37.6 -22.8 71 78 A G - 0 0 16 -2,-0.5 -35,-0.1 -3,-0.2 -37,-0.1 -0.086 27.5-124.3 -54.4 149.8 24.4 40.7 -20.6 72 79 A G S S+ 0 0 17 -37,-0.3 24,-3.1 1,-0.2 2,-0.5 0.752 106.6 46.0 -66.1 -25.3 25.9 40.4 -17.1 73 80 A I E S-cd 36 96A 1 -38,-1.9 -36,-2.4 22,-0.2 2,-0.5 -0.973 80.2-171.5-120.6 113.3 22.7 42.0 -15.8 74 81 A R E -cd 37 97A 50 22,-3.1 24,-3.4 -2,-0.5 2,-0.6 -0.921 14.3-169.6-114.0 132.1 19.6 40.4 -17.3 75 82 A L E +cd 38 98A 0 -38,-2.8 -36,-0.5 -2,-0.5 2,-0.4 -0.969 21.5 177.1-116.0 111.6 16.0 41.7 -16.9 76 83 A R E - d 0 99A 81 22,-2.9 24,-1.9 -2,-0.6 2,-0.6 -0.963 27.0-145.0-128.0 137.9 13.5 39.1 -18.2 77 84 A L E + d 0 100A 42 -2,-0.4 2,-0.3 22,-0.2 24,-0.2 -0.844 41.7 140.9 -96.1 120.1 9.8 38.9 -18.4 78 85 A A - 0 0 30 22,-2.3 -2,-0.0 -2,-0.6 2,-0.0 -0.949 54.0 -78.6-151.6 169.3 8.5 35.3 -17.9 79 86 A G + 0 0 58 -2,-0.3 21,-0.0 2,-0.1 22,-0.0 -0.336 65.5 123.8 -68.7 155.6 5.8 33.2 -16.3 80 87 A G S S- 0 0 24 -2,-0.0 2,-1.1 7,-0.0 3,-0.4 -0.929 72.1 -78.1 167.0 171.1 6.2 32.5 -12.7 81 88 A P S S+ 0 0 106 0, 0.0 6,-0.1 0, 0.0 -2,-0.1 -0.311 91.8 103.9 -88.3 51.8 4.6 32.8 -9.2 82 89 A Y > - 0 0 10 -2,-1.1 4,-2.8 1,-0.2 3,-0.4 0.345 66.1-150.8-115.4 6.1 5.4 36.5 -8.9 83 90 A G T 4 - 0 0 43 -3,-0.4 18,-0.5 1,-0.2 19,-0.3 -0.021 52.9 -47.3 54.5-162.6 2.1 38.2 -9.5 84 91 A D T 4 S+ 0 0 104 1,-0.2 21,-0.4 17,-0.1 -1,-0.2 0.667 141.5 26.6 -78.0 -16.6 2.0 41.7 -11.0 85 92 A E T 4 S+ 0 0 29 -3,-0.4 -2,-0.2 19,-0.1 -1,-0.2 0.512 99.0 95.0-124.2 -9.2 4.6 43.1 -8.7 86 93 A G < + 0 0 0 -4,-2.8 15,-0.4 56,-0.1 16,-0.4 -0.197 43.6 174.4 -81.0 176.2 6.9 40.3 -7.6 87 94 A Y E -E 140 0A 0 53,-2.2 53,-2.9 13,-0.2 2,-0.4 -0.972 27.1-123.2-167.8 170.7 10.2 39.1 -9.0 88 95 A R E -EF 139 99A 62 11,-2.4 11,-2.7 -2,-0.3 2,-0.5 -0.990 19.3-159.9-127.3 136.4 13.1 36.7 -8.5 89 96 A L E -EF 138 98A 0 49,-3.1 49,-2.1 -2,-0.4 2,-0.5 -0.958 6.4-172.5-123.3 115.3 16.7 37.9 -8.3 90 97 A D E -EF 137 97A 42 7,-2.8 7,-2.6 -2,-0.5 2,-0.4 -0.912 6.9-175.2-107.6 129.1 19.5 35.5 -9.0 91 98 A S E +EF 136 96A 11 45,-2.9 45,-2.6 -2,-0.5 5,-0.2 -0.987 21.5 115.4-130.0 135.9 23.1 36.6 -8.3 92 99 A G E > S- F 0 95A 13 3,-1.2 3,-2.9 -2,-0.4 -63,-0.2 -0.965 76.2 -70.2-177.0 174.7 26.4 34.9 -8.9 93 100 A P T 3 S+ 0 0 98 0, 0.0 -64,-0.2 0, 0.0 3,-0.1 0.801 126.1 62.8 -51.9 -30.3 29.7 35.1 -11.0 94 101 A A T 3 S- 0 0 108 1,-0.3 2,-0.2 -66,-0.1 -66,-0.1 0.608 120.8 -94.9 -72.1 -10.9 27.6 34.2 -14.1 95 102 A G E < - F 0 92A 10 -3,-2.9 -3,-1.2 -68,-0.1 2,-0.5 -0.737 40.0 -66.2 128.4-178.2 25.7 37.5 -13.6 96 103 A V E -dF 73 91A 1 -24,-3.1 -22,-3.1 -2,-0.2 2,-0.4 -0.965 41.4-171.1-116.4 128.2 22.6 38.9 -12.0 97 104 A T E -dF 74 90A 43 -7,-2.6 -7,-2.8 -2,-0.5 2,-0.5 -0.975 7.6-165.7-122.7 129.5 19.2 38.0 -13.4 98 105 A I E -dF 75 89A 0 -24,-3.4 -22,-2.9 -2,-0.4 2,-0.4 -0.967 13.1-173.4-114.0 119.7 15.9 39.6 -12.4 99 106 A T E +dF 76 88A 1 -11,-2.7 -11,-2.4 -2,-0.5 2,-0.3 -0.933 14.4 147.1-117.3 138.3 12.8 37.7 -13.5 100 107 A A E -d 77 0A 0 -24,-1.9 -22,-2.3 -2,-0.4 -13,-0.2 -0.968 51.7-119.6-158.5 166.9 9.2 38.9 -13.2 101 108 A R S S+ 0 0 123 -18,-0.5 2,-0.3 -15,-0.4 -17,-0.1 0.804 96.7 21.6 -82.6 -31.5 5.8 38.6 -15.0 102 109 A K S >> S- 0 0 109 -16,-0.4 4,-1.6 -19,-0.3 3,-1.0 -0.893 83.5-103.4-135.6 165.9 5.6 42.3 -15.5 103 110 A A H 3> S+ 0 0 12 -2,-0.3 4,-3.2 1,-0.3 5,-0.2 0.869 117.4 60.5 -52.8 -43.1 7.7 45.5 -15.7 104 111 A A H 3> S+ 0 0 18 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.855 104.0 51.4 -55.7 -36.3 6.7 46.6 -12.2 105 112 A G H <> S+ 0 0 0 -3,-1.0 4,-2.2 -21,-0.4 -1,-0.2 0.903 110.8 46.8 -67.9 -40.9 8.2 43.3 -10.9 106 113 A L H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.910 111.6 52.2 -65.5 -40.7 11.4 44.1 -12.8 107 114 A F H X S+ 0 0 4 -4,-3.2 4,-1.7 1,-0.2 -2,-0.2 0.926 110.1 48.0 -61.2 -44.5 11.3 47.7 -11.4 108 115 A H H X S+ 0 0 2 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.891 107.8 55.8 -63.8 -37.8 10.9 46.3 -7.9 109 116 A G H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 3,-0.2 0.884 105.0 53.3 -61.2 -38.2 13.8 43.9 -8.5 110 117 A V H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.888 102.5 57.5 -63.5 -39.3 15.9 46.9 -9.4 111 118 A Q H < S+ 0 0 0 -4,-1.7 4,-0.4 1,-0.2 -1,-0.2 0.838 109.0 46.4 -61.9 -31.6 15.0 48.6 -6.1 112 119 A T H >X S+ 0 0 0 -4,-1.3 4,-1.4 -3,-0.2 3,-1.1 0.914 109.3 54.8 -74.7 -42.6 16.4 45.6 -4.3 113 120 A L H 3X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.3 3,-0.3 0.886 101.1 57.4 -58.3 -42.0 19.6 45.5 -6.5 114 121 A R H 3< S+ 0 0 26 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.733 108.9 47.8 -64.8 -18.5 20.5 49.1 -5.7 115 122 A Q H <4 S+ 0 0 12 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.739 105.8 56.5 -90.6 -25.9 20.5 48.1 -2.0 116 123 A L H < S+ 0 0 1 -4,-1.4 -107,-0.7 -3,-0.3 18,-0.3 0.836 98.8 76.6 -72.2 -31.1 22.6 45.0 -2.6 117 124 A L S < S- 0 0 0 -4,-1.9 14,-0.1 -5,-0.2 16,-0.1 -0.300 98.5 -88.8 -73.3 163.1 25.2 47.3 -4.2 118 125 A P > - 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