==== 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 1M04 . 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) . 18104.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 326 65.3 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 . 22 4.4 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 . 39 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 11.2 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 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 . 1 1 0 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 . 1 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 0 134 0, 0.0 5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 44.3 34.9 51.8 5.3 2 9 A R + 0 0 64 1,-0.2 497,-0.0 2,-0.1 0, 0.0 0.927 360.0 41.3 -63.8 -48.3 31.3 53.0 5.6 3 10 A K S S+ 0 0 128 1,-0.3 117,-1.0 116,-0.1 -1,-0.2 0.878 129.2 25.8 -69.6 -42.4 31.2 54.5 2.1 4 11 A A S S- 0 0 47 115,-0.1 -1,-0.3 114,-0.1 -2,-0.1 -0.711 83.5-154.1-128.5 82.0 33.1 51.7 0.3 5 12 A P - 0 0 29 0, 0.0 -3,-0.1 0, 0.0 4,-0.1 -0.141 15.4-136.7 -53.4 144.6 32.7 48.4 2.1 6 13 A V S S+ 0 0 101 -5,-0.1 0, 0.0 1,-0.1 0, 0.0 0.906 91.9 33.3 -69.7 -41.8 35.4 45.8 1.7 7 14 A R S S- 0 0 152 1,-0.1 -1,-0.1 125,-0.0 125,-0.0 -0.825 98.5 -93.2-115.3 154.6 32.7 43.0 1.3 8 15 A P - 0 0 38 0, 0.0 125,-0.1 0, 0.0 109,-0.1 -0.171 44.6 -97.9 -63.4 155.6 29.2 43.2 -0.2 9 16 A T - 0 0 22 107,-0.7 125,-0.4 123,-0.3 106,-0.0 -0.491 52.6 -86.9 -74.7 143.8 26.1 43.9 1.9 10 17 A P > - 0 0 46 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.149 32.2-124.0 -50.4 142.2 24.1 40.8 3.0 11 18 A L T 3 S+ 0 0 3 1,-0.3 11,-0.1 124,-0.2 -2,-0.1 0.728 112.4 49.5 -61.7 -23.3 21.5 39.6 0.4 12 19 A D T 3 S+ 0 0 81 1,-0.1 2,-2.2 9,-0.1 -1,-0.3 0.549 82.5 100.1 -93.1 -9.3 18.8 40.0 3.1 13 20 A R < + 0 0 87 -3,-1.3 2,-0.3 4,-0.1 -1,-0.1 -0.420 59.6 106.6 -79.8 68.5 19.8 43.5 4.2 14 21 A V - 0 0 0 -2,-2.2 461,-0.1 4,-0.0 462,-0.1 -0.969 66.6-101.5-143.0 157.0 17.1 45.4 2.2 15 22 A I S S+ 0 0 0 -2,-0.3 2,-0.2 2,-0.1 440,-0.1 -0.996 105.7 39.7-128.3 126.9 13.9 47.3 2.9 16 23 A P S S- 0 0 0 0, 0.0 439,-0.1 0, 0.0 442,-0.1 0.518 104.5-118.5 -65.9 154.3 11.2 46.1 2.4 17 24 A A - 0 0 8 -2,-0.2 -2,-0.1 1,-0.1 449,-0.1 -0.471 34.9-116.2 -63.0 128.5 12.4 42.8 3.7 18 25 A P - 0 0 7 0, 0.0 3,-0.2 0, 0.0 122,-0.1 -0.351 13.5-121.8 -67.9 152.9 11.9 40.4 0.8 19 26 A A S S+ 0 0 40 1,-0.2 2,-0.4 122,-0.1 121,-0.2 0.861 97.7 16.7 -61.9 -35.6 9.4 37.5 1.1 20 27 A S E -A 139 0A 55 119,-1.2 119,-1.8 2,-0.0 2,-0.4 -0.981 64.9-179.5-145.2 128.0 12.2 35.0 0.5 21 28 A V E +A 138 0A 44 -2,-0.4 117,-0.2 117,-0.2 -9,-0.1 -0.986 3.9 174.7-130.7 123.1 16.0 35.3 0.6 22 29 A D E -A 137 0A 106 115,-3.0 115,-2.2 -2,-0.4 2,-0.0 -0.779 14.9-164.8-129.9 88.2 18.4 32.4 -0.1 23 30 A P E +A 136 0A 84 0, 0.0 113,-0.3 0, 0.0 2,-0.2 -0.339 25.2 132.1 -71.4 153.0 22.1 33.5 -0.1 24 31 A G + 0 0 43 111,-2.1 67,-0.1 1,-0.2 -2,-0.1 -0.874 38.2 21.1 170.7 157.0 24.8 31.4 -1.6 25 32 A G S S- 0 0 81 -2,-0.2 110,-0.4 110,-0.1 -1,-0.2 -0.059 93.7 -37.6 66.3-170.8 27.8 31.2 -3.8 26 33 A A - 0 0 49 1,-0.1 110,-0.2 108,-0.1 -2,-0.1 -0.433 65.0-106.8 -85.3 161.4 30.0 34.1 -4.9 27 34 A P - 0 0 34 0, 0.0 2,-0.3 0, 0.0 107,-0.2 -0.283 28.0-110.9 -82.2 170.6 28.7 37.6 -5.6 28 35 A Y E -G 133 0B 18 105,-2.3 105,-2.3 66,-0.1 2,-0.5 -0.743 26.9-151.6 -97.5 151.6 28.4 39.3 -9.0 29 36 A R E -G 132 0B 133 -2,-0.3 2,-0.5 103,-0.2 103,-0.2 -0.987 7.9-139.8-128.7 122.2 30.7 42.2 -9.8 30 37 A I - 0 0 3 101,-2.4 101,-0.5 -2,-0.5 2,-0.2 -0.698 29.2-176.2 -80.8 126.4 29.7 44.9 -12.2 31 38 A T > - 0 0 71 -2,-0.5 3,-2.3 99,-0.1 28,-0.0 -0.719 42.9 -87.3-118.4 171.7 32.7 45.9 -14.4 32 39 A R T 3 S+ 0 0 198 1,-0.3 30,-0.6 -2,-0.2 31,-0.5 0.755 123.8 49.1 -48.7 -32.3 33.3 48.5 -17.0 33 40 A G T 3 S+ 0 0 44 28,-0.1 -1,-0.3 29,-0.1 39,-0.1 0.404 76.9 133.4 -93.6 4.6 32.0 46.3 -19.8 34 41 A T < - 0 0 7 -3,-2.3 29,-0.3 37,-0.1 2,-0.3 -0.311 39.9-156.6 -60.8 130.7 28.7 45.1 -18.2 35 42 A H - 0 0 76 28,-0.2 38,-2.0 35,-0.1 2,-0.7 -0.778 13.4-133.1-105.3 151.2 25.7 45.3 -20.6 36 43 A I E -bc 65 73A 0 28,-2.8 30,-2.1 -2,-0.3 2,-0.5 -0.930 24.8-159.2-106.7 110.6 22.1 45.6 -19.4 37 44 A R E +bc 66 74A 47 36,-2.8 38,-2.9 -2,-0.7 2,-0.3 -0.806 17.7 167.5 -95.4 128.3 20.1 43.0 -21.5 38 45 A V - 0 0 0 28,-2.4 38,-0.1 -2,-0.5 7,-0.1 -0.803 39.2 -87.0-130.4 171.6 16.3 43.5 -21.8 39 46 A D - 0 0 35 36,-0.4 2,-2.1 -2,-0.3 6,-0.2 -0.348 50.6 -96.2 -76.0 163.0 13.6 42.1 -23.9 40 47 A D S S+ 0 0 127 27,-0.2 2,-0.3 4,-0.1 -1,-0.1 -0.474 88.1 101.1 -81.9 70.9 12.8 43.6 -27.3 41 48 A S S > S- 0 0 38 -2,-2.1 4,-2.3 1,-0.1 5,-0.2 -0.981 78.9-115.3-149.5 158.6 9.9 45.8 -26.1 42 49 A R H > S+ 0 0 192 -2,-0.3 4,-1.8 1,-0.2 -1,-0.1 0.930 115.9 45.0 -60.2 -49.2 9.3 49.5 -25.2 43 50 A E H > S+ 0 0 85 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.858 110.8 54.0 -65.9 -36.5 8.5 48.8 -21.6 44 51 A A H > S+ 0 0 2 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.950 110.8 45.2 -62.9 -48.9 11.5 46.4 -21.2 45 52 A R H X S+ 0 0 85 -4,-2.3 4,-3.2 1,-0.2 5,-0.2 0.849 106.7 62.4 -62.7 -33.6 13.9 49.0 -22.5 46 53 A R H X S+ 0 0 142 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.927 106.8 42.1 -58.6 -47.4 12.3 51.6 -20.2 47 54 A V H X S+ 0 0 5 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.875 114.0 54.6 -68.4 -34.9 13.2 49.7 -17.1 48 55 A G H X S+ 0 0 0 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.939 108.6 46.3 -63.0 -47.0 16.7 49.1 -18.6 49 56 A D H X S+ 0 0 73 -4,-3.2 4,-2.5 1,-0.2 -1,-0.2 0.841 110.2 55.4 -63.6 -34.5 17.3 52.8 -19.2 50 57 A Y H X S+ 0 0 20 -4,-1.7 4,-1.4 -5,-0.2 -1,-0.2 0.938 110.9 43.6 -63.2 -48.2 16.1 53.6 -15.7 51 58 A L H X S+ 0 0 3 -4,-2.3 4,-1.7 2,-0.2 3,-0.5 0.939 112.3 52.7 -62.5 -48.4 18.6 51.2 -14.1 52 59 A A H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 3,-0.3 0.920 107.5 52.4 -54.1 -46.2 21.4 52.4 -16.4 53 60 A D H < S+ 0 0 101 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.818 107.7 51.9 -61.0 -32.8 20.7 56.0 -15.4 54 61 A L H < S+ 0 0 46 -4,-1.4 4,-0.4 -3,-0.5 -1,-0.2 0.832 119.1 35.0 -72.3 -32.3 20.9 55.1 -11.7 55 62 A L H X S+ 0 0 2 -4,-1.7 4,-2.4 -3,-0.3 5,-0.4 0.825 98.5 75.2 -92.8 -36.1 24.3 53.4 -12.1 56 63 A R H X S+ 0 0 77 -4,-2.9 4,-2.9 1,-0.2 -3,-0.1 0.845 92.9 52.4 -47.8 -48.1 26.2 55.4 -14.8 57 64 A P H 4 S+ 0 0 57 0, 0.0 -1,-0.2 0, 0.0 67,-0.1 0.939 117.5 34.8 -57.9 -51.5 27.1 58.4 -12.6 58 65 A A H 4 S+ 0 0 0 63,-0.4 69,-3.0 -4,-0.4 -2,-0.2 0.846 127.3 38.2 -74.0 -35.5 28.8 56.5 -9.7 59 66 A T H < S- 0 0 9 -4,-2.4 -3,-0.2 67,-0.2 -1,-0.2 0.828 89.0-146.3 -83.7 -34.0 30.3 53.7 -11.8 60 67 A G < + 0 0 53 -4,-2.9 -4,-0.1 -5,-0.4 66,-0.1 0.455 52.0 141.0 79.2 0.5 31.2 55.9 -14.7 61 68 A Y - 0 0 54 -6,-0.3 -1,-0.3 -5,-0.1 -2,-0.1 -0.330 61.7-128.4 -76.2 157.4 30.4 52.9 -16.9 62 69 A R - 0 0 183 -30,-0.6 -6,-0.1 -3,-0.1 -1,-0.1 0.936 32.1-175.0 -68.7 -48.8 28.7 53.0 -20.3 63 70 A L - 0 0 0 -31,-0.5 -28,-0.2 -29,-0.3 -7,-0.1 0.944 12.7-157.4 50.3 61.2 26.1 50.4 -19.3 64 71 A P - 0 0 14 0, 0.0 -28,-2.8 0, 0.0 2,-0.6 -0.376 6.9-138.4 -68.1 146.5 24.4 50.1 -22.7 65 72 A V E +b 36 0A 23 -30,-0.2 2,-0.3 -28,-0.1 -28,-0.2 -0.942 36.4 157.2-108.7 118.2 20.9 48.7 -22.8 66 73 A T E -b 37 0A 27 -30,-2.1 -28,-2.4 -2,-0.6 5,-0.1 -0.944 48.0-134.5-140.5 161.6 20.2 46.3 -25.6 67 74 A A S S+ 0 0 21 -2,-0.3 2,-0.3 -30,-0.2 -27,-0.2 0.015 84.9 69.2-102.7 25.3 17.9 43.4 -26.5 68 75 A H S S+ 0 0 130 -29,-0.1 3,-0.2 -28,-0.0 -2,-0.1 -0.972 78.0 26.1-141.4 156.5 20.6 41.1 -27.8 69 76 A G S S- 0 0 42 -2,-0.3 2,-0.6 1,-0.1 -3,-0.0 -0.175 91.2 -69.6 85.3 177.6 23.5 39.2 -26.3 70 77 A H - 0 0 193 4,-0.0 -1,-0.1 -2,-0.0 -35,-0.1 -0.570 57.9-164.4-109.5 67.4 24.0 37.7 -22.8 71 78 A G - 0 0 17 -2,-0.6 -35,-0.1 -3,-0.2 -37,-0.1 -0.065 28.0-122.5 -52.4 149.0 24.4 40.9 -20.7 72 79 A G S S+ 0 0 17 -37,-0.2 24,-3.1 1,-0.2 2,-0.6 0.811 107.5 46.8 -62.0 -32.0 25.8 40.7 -17.2 73 80 A I E S-cd 36 96A 2 -38,-2.0 -36,-2.8 22,-0.2 2,-0.5 -0.961 80.1-172.8-114.2 115.0 22.6 42.3 -15.9 74 81 A R E -cd 37 97A 49 22,-3.1 24,-3.2 -2,-0.6 2,-0.6 -0.935 13.8-171.5-115.7 129.2 19.5 40.7 -17.4 75 82 A L E + d 0 98A 0 -38,-2.9 -36,-0.4 -2,-0.5 2,-0.4 -0.974 20.9 175.7-116.0 115.3 15.9 42.0 -17.0 76 83 A R E - d 0 99A 81 22,-2.7 24,-1.8 -2,-0.6 2,-0.5 -0.975 28.4-143.7-132.9 138.3 13.4 39.5 -18.4 77 84 A L E + d 0 100A 43 -2,-0.4 2,-0.3 22,-0.2 24,-0.2 -0.820 41.6 141.7 -94.0 126.6 9.7 39.2 -18.5 78 85 A A - 0 0 31 22,-2.4 -2,-0.0 -2,-0.5 24,-0.0 -0.980 53.9 -78.2-158.3 163.7 8.4 35.6 -18.2 79 86 A G + 0 0 64 -2,-0.3 21,-0.0 2,-0.1 22,-0.0 -0.298 65.7 125.4 -64.7 152.6 5.7 33.6 -16.7 80 87 A G S S- 0 0 24 7,-0.0 2,-0.5 19,-0.0 3,-0.4 -0.961 70.6 -81.4 171.6 174.2 6.0 32.9 -13.0 81 88 A P S S+ 0 0 105 0, 0.0 6,-0.1 0, 0.0 -2,-0.1 -0.231 91.1 103.1 -91.6 44.4 4.4 33.0 -9.5 82 89 A Y > - 0 0 11 -2,-0.5 4,-2.6 1,-0.2 3,-0.4 0.363 68.2-148.3-109.9 6.5 5.3 36.7 -9.0 83 90 A G T 4 - 0 0 42 -3,-0.4 18,-0.5 1,-0.2 19,-0.3 -0.066 51.4 -46.9 59.0-163.3 2.0 38.4 -9.6 84 91 A D T 4 S+ 0 0 102 1,-0.2 21,-0.4 17,-0.1 20,-0.2 0.672 141.2 25.8 -77.8 -17.0 1.8 41.9 -11.1 85 92 A E T 4 S+ 0 0 29 -3,-0.4 -2,-0.2 19,-0.1 23,-0.2 0.544 98.8 94.2-124.7 -11.3 4.5 43.3 -8.8 86 93 A G < + 0 0 0 -4,-2.6 15,-0.4 56,-0.1 16,-0.4 -0.222 43.7 176.3 -80.9 174.2 6.8 40.5 -7.7 87 94 A Y E -E 140 0A 0 53,-2.1 53,-2.9 13,-0.2 2,-0.4 -0.964 26.5-123.8-163.8 171.9 10.1 39.3 -9.1 88 95 A R E -EF 139 99A 61 11,-2.4 11,-2.7 -2,-0.3 2,-0.5 -0.993 20.2-161.1-128.2 135.4 13.0 36.9 -8.7 89 96 A L E -EF 138 98A 0 49,-2.9 49,-2.3 -2,-0.4 2,-0.4 -0.977 5.7-171.8-122.9 119.8 16.6 38.2 -8.4 90 97 A D E -EF 137 97A 44 7,-2.7 7,-2.5 -2,-0.5 2,-0.4 -0.932 5.8-174.5-111.6 132.4 19.5 35.8 -9.0 91 98 A S E +EF 136 96A 11 45,-2.7 45,-2.5 -2,-0.4 5,-0.2 -0.991 21.8 116.6-133.5 132.9 23.0 36.9 -8.4 92 99 A G E > S- F 0 95A 14 3,-1.1 3,-2.6 -2,-0.4 -63,-0.2 -0.963 75.9 -71.5-172.8 176.3 26.3 35.1 -9.0 93 100 A P T 3 S+ 0 0 99 0, 0.0 -64,-0.2 0, 0.0 3,-0.1 0.776 125.5 63.8 -54.1 -27.0 29.6 35.3 -11.0 94 101 A A T 3 S- 0 0 107 1,-0.3 2,-0.2 -66,-0.1 -66,-0.1 0.611 120.4 -92.3 -73.8 -12.1 27.6 34.5 -14.1 95 102 A G E < - F 0 92A 11 -3,-2.6 -3,-1.1 2,-0.0 2,-0.4 -0.700 40.5 -69.7 128.8 178.0 25.7 37.7 -13.7 96 103 A V E -dF 73 91A 1 -24,-3.1 -22,-3.1 -2,-0.2 2,-0.4 -0.939 41.0-172.1-112.6 133.2 22.5 39.2 -12.2 97 104 A T E -dF 74 90A 41 -7,-2.5 -7,-2.7 -2,-0.4 2,-0.6 -0.990 9.1-166.3-128.8 129.8 19.1 38.3 -13.5 98 105 A I E -dF 75 89A 0 -24,-3.2 -22,-2.7 -2,-0.4 2,-0.4 -0.967 14.1-173.9-115.1 118.4 15.8 39.9 -12.5 99 106 A T E +dF 76 88A 2 -11,-2.7 -11,-2.4 -2,-0.6 2,-0.3 -0.912 14.1 146.7-115.6 141.4 12.7 38.0 -13.7 100 107 A A E -d 77 0A 0 -24,-1.8 -22,-2.4 -2,-0.4 -13,-0.2 -0.972 51.9-117.8-161.7 167.1 9.1 39.1 -13.4 101 108 A R S S+ 0 0 123 -18,-0.5 2,-0.3 -15,-0.4 -17,-0.1 0.807 96.6 22.9 -82.4 -31.9 5.7 38.8 -15.2 102 109 A K S >> S- 0 0 110 -16,-0.4 4,-1.5 -19,-0.3 3,-0.9 -0.886 82.9-105.1-134.6 165.3 5.4 42.6 -15.7 103 110 A A H 3> S+ 0 0 10 -2,-0.3 4,-2.9 1,-0.3 5,-0.2 0.854 116.8 61.1 -55.0 -39.5 7.6 45.8 -15.9 104 111 A A H 3> S+ 0 0 20 1,-0.2 4,-2.3 -20,-0.2 -1,-0.3 0.873 103.9 51.1 -57.6 -36.7 6.5 46.8 -12.4 105 112 A G H <> S+ 0 0 0 -3,-0.9 4,-2.2 -21,-0.4 -1,-0.2 0.895 110.0 47.3 -68.0 -41.0 8.1 43.6 -11.1 106 113 A L H X S+ 0 0 0 -4,-1.5 4,-2.0 2,-0.2 -2,-0.2 0.908 111.3 53.2 -65.3 -39.9 11.4 44.3 -12.9 107 114 A F H X S+ 0 0 5 -4,-2.9 4,-1.6 1,-0.2 -2,-0.2 0.911 109.1 48.0 -61.1 -44.5 11.2 47.9 -11.5 108 115 A H H X S+ 0 0 3 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.900 107.8 55.8 -64.4 -38.6 10.8 46.6 -8.0 109 116 A G H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.896 104.6 53.6 -59.6 -39.6 13.7 44.2 -8.5 110 117 A V H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.880 102.6 57.2 -62.4 -38.1 15.9 47.1 -9.5 111 118 A Q H < S+ 0 0 0 -4,-1.6 4,-0.4 1,-0.2 -1,-0.2 0.860 109.0 46.6 -62.4 -33.6 14.9 48.9 -6.2 112 119 A T H >X S+ 0 0 0 -4,-1.5 3,-1.3 -3,-0.2 4,-1.2 0.923 109.2 55.1 -72.0 -43.8 16.3 45.8 -4.4 113 120 A L H 3X S+ 0 0 2 -4,-2.4 4,-1.7 1,-0.3 3,-0.5 0.883 100.6 57.4 -57.2 -42.3 19.4 45.8 -6.5 114 121 A R H 3< S+ 0 0 26 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.715 108.2 49.0 -65.3 -16.7 20.4 49.4 -5.7 115 122 A Q H <4 S+ 0 0 12 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.713 105.4 56.2 -91.8 -23.3 20.4 48.4 -2.0 116 123 A L H < S+ 0 0 0 -4,-1.2 -107,-0.7 -3,-0.5 18,-0.3 0.792 98.3 77.4 -76.1 -27.5 22.6 45.3 -2.7 117 124 A L S < S- 0 0 1 -4,-1.7 14,-0.1 1,-0.1 16,-0.1 -0.370 98.1 -90.4 -76.7 160.9 25.1 47.6 -4.2 118 125 A P > - 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