==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-JUN-02 1M03 . 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) . 18108.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 332 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 55 11.0 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 . 37 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 122 24.4 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 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 3 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 0 129 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 39.3 35.3 50.9 5.0 2 9 A R + 0 0 68 1,-0.2 497,-0.0 2,-0.1 0, 0.0 0.918 360.0 42.2 -56.8 -51.7 31.8 52.3 5.5 3 10 A K S S+ 0 0 128 1,-0.3 117,-1.1 116,-0.1 -1,-0.2 0.842 132.6 19.2 -67.7 -37.8 31.6 53.9 2.0 4 11 A A S S- 0 0 41 115,-0.1 -1,-0.3 114,-0.1 -2,-0.1 -0.689 82.9-154.8-139.1 83.5 33.2 51.0 0.1 5 12 A P - 0 0 30 0, 0.0 -3,-0.1 0, 0.0 4,-0.1 -0.146 18.3-132.2 -56.4 149.6 33.1 47.7 2.1 6 13 A V S S+ 0 0 101 2,-0.1 0, 0.0 -5,-0.0 0, 0.0 0.880 93.7 35.9 -70.5 -39.2 35.7 45.0 1.4 7 14 A R S S- 0 0 147 1,-0.1 2,-0.1 125,-0.0 127,-0.0 -0.751 98.7 -92.5-113.3 160.8 33.0 42.4 1.2 8 15 A P - 0 0 32 0, 0.0 3,-0.1 0, 0.0 125,-0.1 -0.395 44.5-102.9 -72.4 148.2 29.4 42.5 -0.1 9 16 A T - 0 0 26 107,-0.6 125,-0.4 123,-0.3 106,-0.0 -0.389 55.3 -80.9 -66.9 148.5 26.5 43.4 2.2 10 17 A P > - 0 0 46 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.154 34.9-122.0 -51.9 141.6 24.5 40.3 3.2 11 18 A L T 3 S+ 0 0 4 1,-0.3 11,-0.1 124,-0.2 -2,-0.1 0.748 113.0 50.0 -57.6 -25.4 21.9 39.2 0.7 12 19 A D T 3 S+ 0 0 81 1,-0.1 2,-2.2 9,-0.1 -1,-0.3 0.534 81.0 100.6 -92.0 -7.9 19.1 39.6 3.3 13 20 A R < + 0 0 87 -3,-1.6 2,-0.3 4,-0.1 -1,-0.1 -0.409 59.5 105.9 -80.5 67.4 20.2 43.1 4.3 14 21 A V - 0 0 0 -2,-2.2 461,-0.1 4,-0.0 462,-0.1 -0.958 67.1 -99.9-141.4 158.5 17.5 45.0 2.4 15 22 A I S S+ 0 0 0 -2,-0.3 2,-0.2 157,-0.1 440,-0.1 -0.996 105.1 38.9-130.0 128.2 14.3 46.9 3.1 16 23 A P S S- 0 0 0 0, 0.0 439,-0.1 0, 0.0 442,-0.1 0.508 104.5-117.2 -65.7 154.3 11.6 45.8 2.7 17 24 A A - 0 0 7 -2,-0.2 -2,-0.1 1,-0.1 449,-0.1 -0.454 35.4-116.3 -62.4 129.8 12.7 42.4 4.0 18 25 A P - 0 0 7 0, 0.0 3,-0.2 0, 0.0 122,-0.1 -0.363 14.1-120.0 -69.4 153.7 12.3 40.0 1.0 19 26 A A S S+ 0 0 41 1,-0.2 2,-0.3 122,-0.1 121,-0.2 0.862 98.0 13.5 -60.7 -37.5 9.8 37.1 1.4 20 27 A S E -A 139 0A 54 119,-1.3 119,-1.9 2,-0.0 2,-0.4 -0.980 64.2-176.1-145.9 129.6 12.6 34.6 0.8 21 28 A V E +A 138 0A 43 -2,-0.3 117,-0.2 117,-0.2 -9,-0.1 -0.985 3.1 177.9-129.0 122.7 16.4 34.9 0.9 22 29 A D E -A 137 0A 105 115,-3.1 115,-2.3 -2,-0.4 2,-0.1 -0.780 14.0-163.9-125.2 86.1 18.7 32.0 0.1 23 30 A P E +A 136 0A 85 0, 0.0 113,-0.3 0, 0.0 2,-0.3 -0.399 26.0 136.4 -70.5 145.7 22.4 33.1 0.3 24 31 A G + 0 0 45 111,-1.8 67,-0.1 1,-0.1 -2,-0.1 -0.887 37.9 11.9 177.1 151.2 25.0 30.9 -1.4 25 32 A G S S- 0 0 80 -2,-0.3 110,-0.4 110,-0.1 -1,-0.1 -0.104 92.8 -35.0 70.6-169.5 28.1 30.8 -3.5 26 33 A A - 0 0 49 1,-0.1 110,-0.2 108,-0.1 -2,-0.1 -0.449 65.9-107.6 -85.1 160.9 30.3 33.6 -4.6 27 34 A P - 0 0 33 0, 0.0 2,-0.3 0, 0.0 107,-0.2 -0.207 26.0-112.4 -81.6 175.0 29.0 37.1 -5.4 28 35 A Y E -G 133 0B 19 105,-2.4 105,-2.5 66,-0.1 2,-0.4 -0.790 26.0-153.4-103.0 153.4 28.7 38.8 -8.8 29 36 A R E -G 132 0B 133 -2,-0.3 2,-0.4 103,-0.2 103,-0.2 -0.984 9.1-139.2-132.8 120.3 30.9 41.8 -9.6 30 37 A I E -G 131 0B 2 101,-2.5 101,-0.5 -2,-0.4 2,-0.3 -0.654 29.9-177.5 -77.4 129.8 29.9 44.4 -12.1 31 38 A T > - 0 0 70 -2,-0.4 3,-2.6 99,-0.1 28,-0.0 -0.795 43.4 -85.6-124.1 169.6 32.9 45.4 -14.2 32 39 A R T 3 S+ 0 0 197 1,-0.3 30,-0.5 -2,-0.3 31,-0.5 0.772 124.2 49.0 -44.0 -38.2 33.5 48.0 -17.0 33 40 A G T 3 S+ 0 0 45 29,-0.1 -1,-0.3 28,-0.1 39,-0.1 0.426 77.7 133.8 -87.8 3.1 32.2 45.7 -19.7 34 41 A T < - 0 0 6 -3,-2.6 29,-0.3 37,-0.1 2,-0.3 -0.295 39.2-158.4 -58.7 130.2 29.0 44.6 -18.1 35 42 A H - 0 0 77 28,-0.2 38,-1.9 35,-0.1 2,-0.7 -0.770 14.7-132.1-106.1 152.8 25.9 44.8 -20.4 36 43 A I E -bc 65 73A 0 28,-2.9 30,-2.0 -2,-0.3 2,-0.5 -0.925 24.8-158.8-108.2 106.9 22.3 45.0 -19.3 37 44 A R E +bc 66 74A 49 36,-2.7 38,-2.9 -2,-0.7 2,-0.3 -0.758 18.2 168.0 -90.3 127.9 20.4 42.4 -21.3 38 45 A V - 0 0 0 28,-2.3 38,-0.1 -2,-0.5 7,-0.1 -0.817 39.2 -88.3-130.5 170.7 16.6 42.9 -21.6 39 46 A D - 0 0 34 36,-0.4 2,-2.1 -2,-0.3 6,-0.2 -0.377 50.8 -96.4 -75.9 161.1 13.8 41.4 -23.6 40 47 A D S S+ 0 0 128 27,-0.2 2,-0.3 4,-0.1 -1,-0.1 -0.474 88.3 101.0 -80.9 71.9 13.0 42.9 -27.0 41 48 A S S > S- 0 0 36 -2,-2.1 4,-2.2 1,-0.1 5,-0.2 -0.980 78.6-115.6-150.1 159.2 10.1 45.1 -25.8 42 49 A R H > S+ 0 0 189 -2,-0.3 4,-1.8 1,-0.2 -1,-0.1 0.931 115.4 46.7 -61.7 -49.1 9.5 48.8 -24.9 43 50 A E H > S+ 0 0 83 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.809 111.4 52.6 -65.5 -30.9 8.7 48.1 -21.3 44 51 A A H > S+ 0 0 1 2,-0.2 4,-2.1 1,-0.2 3,-0.3 0.954 110.6 45.4 -69.9 -49.8 11.7 45.8 -20.9 45 52 A R H X S+ 0 0 82 -4,-2.2 4,-3.3 1,-0.2 5,-0.2 0.828 107.1 62.8 -61.4 -31.8 14.2 48.4 -22.3 46 53 A R H X S+ 0 0 140 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.927 107.5 39.9 -60.1 -47.7 12.5 51.0 -20.1 47 54 A V H X S+ 0 0 4 -4,-1.5 4,-2.3 -3,-0.3 -1,-0.2 0.868 114.8 54.8 -70.8 -34.8 13.5 49.2 -16.9 48 55 A G H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.940 109.3 46.0 -62.3 -46.2 16.9 48.5 -18.4 49 56 A D H X S+ 0 0 73 -4,-3.3 4,-2.5 1,-0.2 -1,-0.2 0.869 109.9 55.4 -64.1 -37.5 17.5 52.1 -19.1 50 57 A Y H X S+ 0 0 19 -4,-1.9 4,-1.5 -5,-0.2 -1,-0.2 0.929 110.5 44.9 -60.2 -46.7 16.3 53.0 -15.6 51 58 A L H X S+ 0 0 2 -4,-2.3 4,-1.7 2,-0.2 3,-0.2 0.932 111.4 52.0 -63.8 -47.5 18.8 50.7 -14.1 52 59 A A H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 3,-0.3 0.926 108.1 52.5 -55.4 -46.0 21.6 51.9 -16.3 53 60 A D H < S+ 0 0 100 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.848 108.2 51.0 -59.6 -36.6 20.9 55.5 -15.3 54 61 A L H < S+ 0 0 48 -4,-1.5 4,-0.3 -3,-0.2 -1,-0.2 0.824 119.5 35.5 -70.3 -31.4 21.1 54.6 -11.7 55 62 A L H X S+ 0 0 3 -4,-1.7 4,-2.2 -3,-0.3 5,-0.4 0.762 97.3 76.3 -95.7 -29.0 24.5 52.9 -12.1 56 63 A R H X S+ 0 0 81 -4,-2.9 4,-2.9 -5,-0.2 5,-0.3 0.871 92.1 52.5 -54.2 -45.7 26.4 54.9 -14.7 57 64 A P H 4 S+ 0 0 58 0, 0.0 -1,-0.2 0, 0.0 67,-0.1 0.947 116.6 36.1 -57.7 -52.9 27.4 57.9 -12.6 58 65 A A H 4 S+ 0 0 0 63,-0.4 69,-3.4 -4,-0.3 -2,-0.2 0.827 127.2 37.3 -72.0 -34.4 29.0 56.0 -9.7 59 66 A T H < S- 0 0 8 -4,-2.2 -3,-0.2 67,-0.2 -1,-0.2 0.847 89.0-144.9 -85.3 -36.9 30.5 53.2 -11.8 60 67 A G < + 0 0 52 -4,-2.9 2,-0.3 -5,-0.4 -4,-0.1 0.746 52.4 143.3 75.1 21.6 31.5 55.4 -14.8 61 68 A Y - 0 0 52 -5,-0.3 -1,-0.3 -6,-0.3 -2,-0.1 -0.663 60.2-131.2 -95.7 153.9 30.6 52.4 -16.9 62 69 A R - 0 0 187 -30,-0.5 -1,-0.1 -2,-0.3 -6,-0.1 0.931 31.7-175.6 -66.0 -48.0 28.9 52.4 -20.3 63 70 A L - 0 0 0 -31,-0.5 -28,-0.2 -29,-0.3 -7,-0.1 0.938 13.7-155.7 48.0 63.1 26.3 49.8 -19.3 64 71 A P - 0 0 12 0, 0.0 -28,-2.9 0, 0.0 2,-0.6 -0.356 6.2-138.4 -67.4 146.5 24.6 49.4 -22.7 65 72 A V E +b 36 0A 24 -30,-0.2 2,-0.3 -28,-0.1 -28,-0.2 -0.943 37.0 157.4-109.0 118.1 21.0 48.1 -22.7 66 73 A T E -b 37 0A 28 -30,-2.0 -28,-2.3 -2,-0.6 5,-0.1 -0.952 48.6-134.3-141.1 160.8 20.4 45.6 -25.4 67 74 A A S S+ 0 0 21 -2,-0.3 2,-0.3 -30,-0.2 -27,-0.2 0.016 85.6 65.5-101.7 25.7 18.0 42.8 -26.4 68 75 A H S S+ 0 0 130 -29,-0.1 3,-0.2 -28,-0.0 -2,-0.1 -0.980 77.6 30.0-144.8 156.9 20.8 40.5 -27.5 69 76 A G S S- 0 0 43 -2,-0.3 2,-0.6 1,-0.1 -3,-0.0 -0.187 89.9 -69.5 88.0 176.6 23.8 38.6 -26.0 70 77 A H - 0 0 195 -2,-0.0 -1,-0.1 4,-0.0 -35,-0.1 -0.585 57.8-163.8-109.3 69.7 24.3 37.2 -22.6 71 78 A G - 0 0 17 -2,-0.6 -35,-0.1 -3,-0.2 -37,-0.1 -0.090 28.1-123.9 -55.4 147.4 24.6 40.3 -20.4 72 79 A G S S+ 0 0 17 1,-0.2 24,-3.1 -37,-0.2 2,-0.5 0.794 107.3 42.9 -60.5 -30.5 26.1 40.2 -16.9 73 80 A I E S-cd 36 96A 1 -38,-1.9 -36,-2.7 22,-0.2 2,-0.5 -0.979 79.8-174.5-119.3 117.3 22.9 41.7 -15.7 74 81 A R E -cd 37 97A 51 22,-2.9 24,-3.1 -2,-0.5 2,-0.6 -0.955 15.0-167.3-120.9 132.1 19.7 40.3 -17.2 75 82 A L E + d 0 98A 0 -38,-2.9 -36,-0.4 -2,-0.5 2,-0.4 -0.965 21.9 176.8-113.0 117.1 16.1 41.5 -16.8 76 83 A R E - d 0 99A 78 22,-2.7 24,-2.0 -2,-0.6 2,-0.6 -0.980 27.4-145.0-133.0 138.2 13.7 38.9 -18.1 77 84 A L E + d 0 100A 43 -2,-0.4 2,-0.3 22,-0.2 24,-0.2 -0.855 42.7 137.8 -96.8 121.6 9.9 38.6 -18.2 78 85 A A - 0 0 31 22,-2.4 -2,-0.0 -2,-0.6 24,-0.0 -0.925 54.9 -72.8-152.5 174.4 8.7 35.0 -17.8 79 86 A G + 0 0 58 -2,-0.3 -1,-0.0 2,-0.1 21,-0.0 -0.256 65.5 122.1 -68.9 163.3 6.1 32.9 -16.1 80 87 A G S > S- 0 0 27 7,-0.0 2,-0.8 21,-0.0 3,-0.5 -0.859 72.0 -81.0 158.5 167.7 6.4 32.3 -12.4 81 88 A P T 3 S+ 0 0 107 0, 0.0 6,-0.1 0, 0.0 -2,-0.1 -0.263 91.7 103.8 -89.1 47.3 4.7 32.6 -9.0 82 89 A Y T 3> - 0 0 11 -2,-0.8 4,-2.4 1,-0.2 3,-0.5 0.477 65.7-154.5-107.7 -3.3 5.7 36.3 -8.7 83 90 A G T <4 - 0 0 39 -3,-0.5 18,-0.5 1,-0.2 19,-0.3 -0.144 51.6 -41.9 63.4-159.7 2.3 37.9 -9.4 84 91 A D T 4 S+ 0 0 102 1,-0.2 21,-0.4 17,-0.1 20,-0.2 0.706 142.1 23.5 -77.1 -20.8 2.1 41.5 -10.8 85 92 A E T 4 S+ 0 0 31 -3,-0.5 -2,-0.2 19,-0.1 -1,-0.2 0.493 99.9 96.7-124.3 -7.2 4.8 42.9 -8.6 86 93 A G < + 0 0 0 -4,-2.4 15,-0.4 56,-0.1 16,-0.3 -0.214 42.6 175.6 -82.6 175.3 7.0 40.1 -7.5 87 94 A Y E -E 140 0A 0 53,-2.2 53,-2.8 13,-0.1 2,-0.4 -0.977 26.8-124.7-165.9 169.7 10.4 38.9 -8.8 88 95 A R E -EF 139 99A 62 11,-2.4 11,-2.6 -2,-0.3 2,-0.5 -0.985 19.8-162.0-126.0 137.3 13.3 36.4 -8.4 89 96 A L E -EF 138 98A 0 49,-3.0 49,-2.4 -2,-0.4 2,-0.4 -0.978 6.2-173.8-125.0 118.0 16.8 37.7 -8.2 90 97 A D E -EF 137 97A 42 7,-2.7 7,-2.5 -2,-0.5 2,-0.4 -0.932 6.3-174.0-111.1 133.9 19.7 35.2 -8.8 91 98 A S E +EF 136 96A 12 45,-2.7 45,-2.4 -2,-0.4 5,-0.2 -0.991 21.6 113.7-133.5 137.3 23.3 36.3 -8.2 92 99 A G E > S- F 0 95A 12 3,-1.0 3,-2.5 -2,-0.4 -63,-0.2 -0.971 76.8 -66.4-177.4 179.2 26.6 34.6 -8.8 93 100 A P T 3 S+ 0 0 101 0, 0.0 -64,-0.2 0, 0.0 3,-0.1 0.804 126.7 62.4 -54.5 -28.7 29.9 34.7 -10.9 94 101 A A T 3 S- 0 0 108 1,-0.3 2,-0.2 -66,-0.1 -66,-0.1 0.622 120.3 -95.2 -73.4 -12.3 27.7 34.0 -13.9 95 102 A G E < - F 0 92A 10 -3,-2.5 -3,-1.0 -68,-0.1 2,-0.5 -0.720 39.7 -67.0 127.9-179.7 25.9 37.2 -13.5 96 103 A V E -dF 73 91A 1 -24,-3.1 -22,-2.9 -2,-0.2 2,-0.4 -0.948 41.7-171.5-113.5 131.6 22.7 38.7 -11.9 97 104 A T E -dF 74 90A 42 -7,-2.5 -7,-2.7 -2,-0.5 2,-0.6 -0.989 8.2-165.9-127.2 128.2 19.3 37.8 -13.3 98 105 A I E -dF 75 89A 0 -24,-3.1 -22,-2.7 -2,-0.4 2,-0.4 -0.962 13.6-172.4-113.1 117.7 16.0 39.4 -12.3 99 106 A T E +dF 76 88A 1 -11,-2.6 -11,-2.4 -2,-0.6 2,-0.3 -0.909 14.7 147.5-114.1 139.0 13.0 37.5 -13.4 100 107 A A E -d 77 0A 0 -24,-2.0 -22,-2.4 -2,-0.4 -13,-0.1 -0.971 50.9-120.8-158.8 168.1 9.4 38.6 -13.2 101 108 A R S S+ 0 0 129 -18,-0.5 2,-0.3 -15,-0.4 -17,-0.1 0.816 95.9 23.0 -84.2 -33.3 6.0 38.4 -14.9 102 109 A K S >> S- 0 0 112 -16,-0.3 4,-1.4 -19,-0.3 3,-1.2 -0.885 83.7-104.3-133.4 164.1 5.7 42.1 -15.4 103 110 A A H 3> S+ 0 0 10 -2,-0.3 4,-2.7 1,-0.3 5,-0.2 0.831 116.9 61.3 -53.7 -37.6 7.8 45.3 -15.7 104 111 A A H 3> S+ 0 0 18 -20,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.853 103.3 51.1 -60.3 -34.7 6.8 46.3 -12.1 105 112 A G H <> S+ 0 0 1 -3,-1.2 4,-2.1 -21,-0.4 -1,-0.2 0.888 109.7 48.1 -70.0 -39.9 8.4 43.1 -10.8 106 113 A L H X S+ 0 0 0 -4,-1.4 4,-1.9 2,-0.2 -2,-0.2 0.912 111.2 52.6 -64.7 -41.6 11.6 43.8 -12.7 107 114 A F H X S+ 0 0 5 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.918 108.9 48.4 -59.7 -46.0 11.5 47.4 -11.3 108 115 A H H X S+ 0 0 3 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.882 108.2 55.3 -63.3 -36.9 11.1 46.1 -7.8 109 116 A G H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.882 104.7 53.8 -62.6 -36.9 14.0 43.7 -8.3 110 117 A V H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.883 103.4 56.1 -64.1 -38.6 16.1 46.7 -9.3 111 118 A Q H < S+ 0 0 0 -4,-1.7 4,-0.4 1,-0.2 -1,-0.2 0.848 109.6 46.4 -63.0 -33.1 15.3 48.4 -6.0 112 119 A T H >X S+ 0 0 0 -4,-1.5 4,-1.3 1,-0.2 3,-1.3 0.925 109.0 55.6 -73.4 -42.9 16.6 45.3 -4.2 113 120 A L H 3X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.3 3,-0.3 0.870 100.8 57.3 -57.3 -40.1 19.7 45.3 -6.4 114 121 A R H 3< S+ 0 0 24 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.709 108.1 48.3 -67.9 -17.0 20.7 48.9 -5.6 115 122 A Q H <4 S+ 0 0 11 -3,-1.3 -1,-0.2 -4,-0.4 -2,-0.2 0.717 105.9 56.3 -91.6 -24.4 20.7 47.9 -1.9 116 123 A L H < S+ 0 0 1 -4,-1.3 -107,-0.6 -3,-0.3 18,-0.3 0.828 98.6 76.2 -73.8 -31.2 22.8 44.8 -2.5 117 124 A L S < S- 0 0 0 -4,-1.7 14,-0.1 1,-0.1 16,-0.1 -0.340 99.5 -88.0 -74.1 161.2 25.5 47.1 -4.1 118 125 A P > - 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