==== 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 30-MAY-01 1JAK . COMPND 2 MOLECULE: BETA-N-ACETYLHEXOSAMINIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES PLICATUS; . AUTHOR B.L.MARK,D.J.VOCADLO,D.ZHAO,S.KNAPP,S.G.WITHERS,M.N.JAMES . 499 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18009.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 328 65.7 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 . 36 7.2 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 . 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 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 . 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 0 129 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 38.6 35.1 50.9 4.7 2 9 A R + 0 0 67 1,-0.2 497,-0.0 2,-0.2 0, 0.0 0.888 360.0 41.7 -58.9 -44.0 31.5 52.1 5.2 3 10 A K S S+ 0 0 113 1,-0.2 117,-1.5 116,-0.1 -1,-0.2 0.827 132.9 18.9 -75.6 -35.8 31.3 53.7 1.8 4 11 A A S S- 0 0 38 115,-0.2 -1,-0.2 114,-0.1 -2,-0.2 -0.622 84.6-155.0-139.6 77.3 33.0 50.8 -0.1 5 12 A P - 0 0 28 0, 0.0 -3,-0.1 0, 0.0 4,-0.1 -0.076 19.3-129.7 -51.8 148.0 33.0 47.6 1.9 6 13 A V S S+ 0 0 100 2,-0.1 0, 0.0 -5,-0.0 0, 0.0 0.902 95.2 33.9 -66.4 -41.9 35.6 45.0 1.3 7 14 A R S S- 0 0 148 1,-0.1 127,-0.1 125,-0.0 125,-0.1 -0.761 99.8 -91.2-113.3 159.4 32.9 42.3 1.1 8 15 A P - 0 0 33 0, 0.0 125,-0.1 0, 0.0 3,-0.1 -0.352 45.7-102.4 -69.4 149.0 29.3 42.5 -0.3 9 16 A T - 0 0 27 107,-0.7 125,-0.5 123,-0.3 106,-0.0 -0.386 55.0 -81.2 -67.2 148.5 26.5 43.3 2.1 10 17 A P > - 0 0 48 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.166 35.4-121.9 -52.3 142.6 24.4 40.2 3.1 11 18 A L T 3 S+ 0 0 4 1,-0.3 11,-0.1 124,-0.2 -2,-0.1 0.749 112.2 49.8 -58.5 -26.2 21.8 39.1 0.6 12 19 A D T 3 S+ 0 0 81 1,-0.1 2,-2.2 9,-0.1 -1,-0.3 0.516 80.8 101.7 -91.9 -6.1 19.0 39.6 3.2 13 20 A R < + 0 0 87 -3,-1.6 2,-0.3 4,-0.1 -1,-0.1 -0.403 58.9 106.0 -81.4 67.3 20.1 43.1 4.2 14 21 A V - 0 0 0 -2,-2.2 461,-0.1 4,-0.0 462,-0.1 -0.959 67.0-100.9-141.0 157.7 17.4 45.0 2.3 15 22 A I S S+ 0 0 0 -2,-0.3 2,-0.2 157,-0.1 440,-0.1 -0.997 104.6 39.4-129.0 128.5 14.2 46.8 3.0 16 23 A P S S- 0 0 0 0, 0.0 439,-0.1 0, 0.0 442,-0.1 0.518 104.7-116.2 -66.2 155.0 11.5 45.7 2.6 17 24 A A - 0 0 7 -2,-0.2 -2,-0.1 1,-0.1 449,-0.1 -0.429 35.4-117.1 -61.0 130.3 12.6 42.3 3.9 18 25 A P - 0 0 7 0, 0.0 3,-0.2 0, 0.0 122,-0.1 -0.403 13.6-121.0 -71.9 153.2 12.2 39.9 1.0 19 26 A A S S+ 0 0 41 1,-0.2 2,-0.3 122,-0.1 121,-0.2 0.850 97.7 15.0 -60.1 -36.5 9.7 37.0 1.2 20 27 A S E -A 139 0A 53 119,-1.4 119,-2.0 2,-0.0 2,-0.4 -0.975 64.0-178.0-146.2 128.4 12.5 34.5 0.7 21 28 A V E +A 138 0A 42 -2,-0.3 117,-0.2 117,-0.2 -9,-0.1 -0.987 3.0 176.4-129.2 122.2 16.3 34.9 0.8 22 29 A D E -A 137 0A 104 115,-3.0 115,-2.3 -2,-0.4 2,-0.0 -0.763 14.6-164.5-127.3 85.0 18.7 32.0 0.0 23 30 A P E +A 136 0A 84 0, 0.0 113,-0.3 0, 0.0 2,-0.2 -0.335 25.5 133.3 -69.0 149.1 22.3 33.1 0.1 24 31 A G + 0 0 46 111,-1.9 67,-0.1 1,-0.2 -2,-0.1 -0.831 38.2 15.6 171.3 149.9 25.0 30.9 -1.4 25 32 A G S S- 0 0 79 -2,-0.2 110,-0.4 110,-0.1 -1,-0.2 -0.134 93.0 -33.3 73.2-170.6 28.1 30.7 -3.6 26 33 A A - 0 0 51 1,-0.1 110,-0.2 108,-0.1 -2,-0.1 -0.459 65.6-110.9 -83.9 157.5 30.2 33.6 -4.8 27 34 A P - 0 0 35 0, 0.0 2,-0.3 0, 0.0 107,-0.2 -0.213 25.7-110.6 -81.2 174.6 28.9 37.1 -5.5 28 35 A Y E -G 133 0B 18 105,-2.4 105,-2.4 66,-0.1 2,-0.4 -0.785 26.2-154.5-101.9 151.7 28.6 38.8 -8.9 29 36 A R E -G 132 0B 131 -2,-0.3 2,-0.4 103,-0.2 103,-0.2 -0.980 10.4-138.2-131.5 119.0 30.8 41.7 -9.7 30 37 A I - 0 0 2 101,-2.5 101,-0.5 -2,-0.4 2,-0.3 -0.625 29.6-175.0 -75.1 129.2 29.8 44.4 -12.2 31 38 A T > - 0 0 72 -2,-0.4 3,-2.5 99,-0.1 41,-0.1 -0.780 41.8 -87.6-121.2 169.0 32.8 45.3 -14.3 32 39 A R T 3 S+ 0 0 198 1,-0.3 30,-0.5 -2,-0.3 31,-0.5 0.753 123.6 49.3 -45.8 -35.1 33.4 48.0 -17.0 33 40 A G T 3 S+ 0 0 46 28,-0.1 -1,-0.3 29,-0.1 39,-0.1 0.342 77.7 135.1 -92.5 9.5 32.1 45.8 -19.8 34 41 A T < - 0 0 6 -3,-2.5 29,-0.3 37,-0.1 2,-0.3 -0.354 38.2-158.5 -63.4 131.0 28.9 44.6 -18.2 35 42 A H - 0 0 79 28,-0.2 38,-2.0 -2,-0.1 2,-0.7 -0.778 14.6-132.8-106.8 152.3 25.8 44.8 -20.5 36 43 A I E -bc 65 73A 0 28,-2.8 30,-2.4 -2,-0.3 2,-0.5 -0.931 24.1-158.4-107.6 108.3 22.2 44.9 -19.4 37 44 A R E +bc 66 74A 46 36,-2.6 38,-2.9 -2,-0.7 2,-0.3 -0.780 17.7 170.5 -91.7 127.7 20.3 42.3 -21.4 38 45 A V - 0 0 0 28,-2.7 38,-0.1 -2,-0.5 7,-0.1 -0.829 38.0 -88.3-129.6 168.0 16.5 42.9 -21.6 39 46 A D - 0 0 33 36,-0.5 2,-2.6 -2,-0.3 6,-0.3 -0.370 49.6 -98.3 -73.3 158.5 13.7 41.3 -23.6 40 47 A D S S+ 0 0 120 27,-0.2 2,-0.3 4,-0.1 -1,-0.1 -0.394 89.7 103.6 -77.7 65.6 12.9 42.7 -27.1 41 48 A S S > S- 0 0 33 -2,-2.6 4,-2.5 1,-0.1 5,-0.2 -0.989 77.5-121.4-146.0 152.2 10.0 44.9 -25.7 42 49 A R H > S+ 0 0 184 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.930 113.3 48.8 -57.3 -50.6 9.4 48.5 -24.9 43 50 A E H > S+ 0 0 87 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.845 112.1 49.5 -61.2 -36.0 8.6 47.8 -21.3 44 51 A A H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 3,-0.5 0.958 111.6 46.5 -68.7 -51.3 11.6 45.7 -20.8 45 52 A R H X S+ 0 0 76 -4,-2.5 4,-3.1 -6,-0.3 5,-0.2 0.834 106.8 62.0 -59.2 -32.5 14.1 48.2 -22.3 46 53 A R H X S+ 0 0 140 -4,-2.1 4,-1.7 -5,-0.2 -1,-0.2 0.905 106.7 42.3 -60.8 -43.7 12.4 50.8 -20.2 47 54 A V H X S+ 0 0 4 -4,-1.3 4,-2.3 -3,-0.5 -1,-0.2 0.862 113.6 54.1 -71.8 -35.0 13.4 49.1 -16.9 48 55 A G H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.932 109.0 46.7 -63.6 -45.7 16.8 48.4 -18.4 49 56 A D H X S+ 0 0 76 -4,-3.1 4,-2.5 1,-0.2 -1,-0.2 0.874 110.0 55.0 -63.7 -37.0 17.4 52.1 -19.2 50 57 A Y H X S+ 0 0 20 -4,-1.7 4,-1.4 -5,-0.2 -1,-0.2 0.926 110.8 44.8 -60.9 -45.5 16.2 53.0 -15.7 51 58 A L H X S+ 0 0 3 -4,-2.3 4,-1.9 2,-0.2 3,-0.2 0.929 111.4 51.9 -64.8 -47.2 18.7 50.6 -14.2 52 59 A A H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 -2,-0.2 0.919 108.1 52.7 -56.5 -45.0 21.6 51.9 -16.4 53 60 A D H < S+ 0 0 101 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.847 108.5 50.8 -60.1 -35.4 20.8 55.5 -15.5 54 61 A L H < S+ 0 0 48 -4,-1.4 4,-0.4 -3,-0.2 -1,-0.2 0.844 119.4 35.6 -71.0 -33.2 21.0 54.6 -11.8 55 62 A L H X S+ 0 0 3 -4,-1.9 4,-2.2 -3,-0.2 5,-0.4 0.774 97.7 76.6 -93.6 -29.4 24.4 52.9 -12.2 56 63 A R H X S+ 0 0 81 -4,-2.9 4,-2.9 -5,-0.2 -3,-0.1 0.869 91.7 52.5 -53.1 -46.3 26.3 54.9 -14.8 57 64 A P H 4 S+ 0 0 59 0, 0.0 -1,-0.2 0, 0.0 67,-0.1 0.948 117.1 35.0 -57.6 -53.6 27.2 57.9 -12.6 58 65 A A H 4 S+ 0 0 0 63,-0.4 69,-3.3 -4,-0.4 -2,-0.2 0.823 127.6 37.6 -72.6 -33.2 28.9 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 0.844 88.2-147.4 -85.5 -36.5 30.4 53.2 -11.9 60 67 A G < + 0 0 52 -4,-2.9 -4,-0.1 -5,-0.4 2,-0.1 0.415 51.3 141.0 81.4 -1.7 31.3 55.4 -14.8 61 68 A Y - 0 0 54 -6,-0.3 -1,-0.3 1,-0.1 -2,-0.1 -0.350 61.9-128.3 -74.6 153.8 30.5 52.3 -17.0 62 69 A R - 0 0 189 -30,-0.5 -1,-0.1 -3,-0.1 -6,-0.1 0.927 32.4-174.5 -65.4 -47.2 28.8 52.4 -20.3 63 70 A L - 0 0 0 -31,-0.5 -28,-0.2 -29,-0.3 -7,-0.1 0.937 13.2-156.2 49.0 61.4 26.2 49.8 -19.3 64 71 A P - 0 0 17 0, 0.0 -28,-2.8 0, 0.0 2,-0.6 -0.359 8.2-134.8 -67.5 146.0 24.5 49.4 -22.7 65 72 A V E +b 36 0A 31 -30,-0.2 2,-0.3 -28,-0.1 -28,-0.2 -0.919 36.4 166.6-104.6 118.8 20.9 48.1 -22.7 66 73 A T E -b 37 0A 36 -30,-2.4 -28,-2.7 -2,-0.6 5,-0.1 -0.940 43.7-145.7-135.8 155.7 20.5 45.5 -25.4 67 74 A A S S+ 0 0 6 -2,-0.3 2,-0.3 -30,-0.2 -27,-0.2 0.063 84.6 63.8-104.3 21.2 18.0 42.8 -26.5 68 75 A H S S+ 0 0 133 -29,-0.1 3,-0.2 -28,-0.0 -2,-0.1 -0.977 81.4 27.1-143.0 155.4 20.7 40.5 -27.7 69 76 A G S S- 0 0 45 -2,-0.3 2,-0.4 1,-0.1 -3,-0.0 -0.289 90.8 -68.5 89.1-177.0 23.6 38.5 -26.2 70 77 A H - 0 0 193 -2,-0.1 -1,-0.1 4,-0.0 -35,-0.1 -0.594 57.3-164.9-116.5 69.7 24.2 37.2 -22.7 71 78 A G - 0 0 17 -2,-0.4 -35,-0.1 -3,-0.2 -37,-0.1 -0.058 29.3-121.1 -55.5 151.9 24.6 40.3 -20.6 72 79 A G S S+ 0 0 17 -37,-0.3 24,-2.9 1,-0.2 2,-0.5 0.784 107.8 42.9 -63.1 -30.1 26.0 40.2 -17.0 73 80 A I E S-cd 36 96A 1 -38,-2.0 -36,-2.6 22,-0.2 2,-0.5 -0.981 79.9-171.8-119.8 117.6 22.8 41.7 -15.7 74 81 A R E -cd 37 97A 52 22,-2.9 24,-3.1 -2,-0.5 2,-0.6 -0.943 14.3-167.5-118.3 131.6 19.6 40.2 -17.3 75 82 A L E + d 0 98A 0 -38,-2.9 -36,-0.5 -2,-0.5 2,-0.4 -0.965 22.0 177.7-113.4 115.0 16.1 41.4 -16.9 76 83 A R E - d 0 99A 82 22,-2.7 24,-2.1 -2,-0.6 2,-0.6 -0.970 26.5-146.6-130.1 138.8 13.6 38.8 -18.2 77 84 A L E + d 0 100A 40 -2,-0.4 2,-0.3 22,-0.2 24,-0.2 -0.864 42.0 136.1 -98.4 123.8 9.9 38.5 -18.3 78 85 A A - 0 0 31 22,-2.4 -2,-0.0 -2,-0.6 24,-0.0 -0.964 56.2 -74.0-157.8 169.7 8.6 35.0 -18.0 79 86 A G + 0 0 60 -2,-0.3 21,-0.0 2,-0.1 0, 0.0 -0.295 65.9 123.2 -67.2 157.5 6.0 32.8 -16.3 80 87 A G S > S- 0 0 23 7,-0.0 2,-1.6 19,-0.0 3,-0.5 -0.872 72.0 -78.5 162.9 166.0 6.4 32.2 -12.6 81 88 A P T 3 S+ 0 0 106 0, 0.0 6,-0.1 0, 0.0 -2,-0.1 -0.362 92.1 103.1 -85.0 57.2 4.8 32.5 -9.1 82 89 A Y T 3> - 0 0 9 -2,-1.6 4,-2.6 1,-0.2 3,-0.4 0.397 65.3-152.7-119.5 1.7 5.6 36.2 -8.8 83 90 A G T <4 - 0 0 42 -3,-0.5 18,-0.5 1,-0.2 19,-0.3 -0.091 52.7 -44.0 59.3-159.1 2.3 37.9 -9.5 84 91 A D T 4 S+ 0 0 103 1,-0.2 21,-0.4 17,-0.1 20,-0.2 0.694 141.6 25.2 -79.9 -18.7 2.0 41.3 -10.9 85 92 A E T 4 S+ 0 0 31 -3,-0.4 -2,-0.2 19,-0.1 -1,-0.2 0.494 99.8 95.1-124.6 -6.2 4.7 42.8 -8.7 86 93 A G < + 0 0 0 -4,-2.6 15,-0.4 56,-0.1 16,-0.4 -0.210 42.7 175.9 -84.6 177.1 7.0 40.0 -7.6 87 94 A Y E -E 140 0A 0 53,-2.2 53,-2.8 13,-0.1 2,-0.4 -0.977 26.5-124.8-166.7 170.0 10.3 38.8 -8.9 88 95 A R E -EF 139 99A 61 11,-2.3 11,-2.6 -2,-0.3 2,-0.5 -0.976 20.2-160.7-125.9 140.0 13.2 36.4 -8.5 89 96 A L E -EF 138 98A 0 49,-2.9 49,-2.3 -2,-0.4 2,-0.4 -0.973 6.0-172.2-127.2 116.7 16.8 37.6 -8.3 90 97 A D E -EF 137 97A 42 7,-2.8 7,-2.6 -2,-0.5 2,-0.4 -0.911 6.7-174.4-108.7 134.2 19.6 35.2 -8.9 91 98 A S E +EF 136 96A 13 45,-2.6 45,-2.4 -2,-0.4 5,-0.2 -0.993 22.1 111.2-134.5 136.0 23.2 36.3 -8.3 92 99 A G E > S- F 0 95A 12 3,-1.1 3,-2.5 -2,-0.4 -63,-0.2 -0.969 77.8 -64.6-177.7-179.6 26.6 34.6 -8.9 93 100 A P T 3 S+ 0 0 102 0, 0.0 -64,-0.2 0, 0.0 3,-0.1 0.788 126.4 62.3 -54.7 -28.1 29.8 34.7 -11.0 94 101 A A T 3 S- 0 0 107 1,-0.3 2,-0.2 -66,-0.1 -66,-0.1 0.558 120.3 -95.0 -75.9 -8.0 27.7 34.0 -14.1 95 102 A G E < - F 0 92A 10 -3,-2.5 -3,-1.1 -68,-0.1 2,-0.5 -0.687 40.3 -66.0 125.0-179.3 25.8 37.3 -13.5 96 103 A V E -dF 73 91A 1 -24,-2.9 -22,-2.9 -2,-0.2 2,-0.5 -0.957 42.3-171.1-114.1 128.9 22.7 38.7 -12.0 97 104 A T E -dF 74 90A 42 -7,-2.6 -7,-2.8 -2,-0.5 2,-0.6 -0.983 7.7-167.3-124.8 126.0 19.3 37.7 -13.4 98 105 A I E -dF 75 89A 0 -24,-3.1 -22,-2.7 -2,-0.5 2,-0.4 -0.959 13.1-172.4-111.7 119.1 16.0 39.3 -12.3 99 106 A T E +dF 76 88A 1 -11,-2.6 -11,-2.3 -2,-0.6 2,-0.3 -0.926 14.1 149.4-115.9 138.4 12.9 37.4 -13.5 100 107 A A E -d 77 0A 0 -24,-2.1 -22,-2.4 -2,-0.4 -13,-0.1 -0.966 50.1-122.2-156.5 168.3 9.3 38.6 -13.3 101 108 A R S S+ 0 0 124 -18,-0.5 2,-0.3 -15,-0.4 -17,-0.1 0.815 96.2 23.7 -85.3 -33.3 5.9 38.3 -15.0 102 109 A K S >> S- 0 0 112 -16,-0.4 4,-1.5 -19,-0.3 3,-1.2 -0.885 83.4-106.1-132.6 163.3 5.6 42.0 -15.5 103 110 A A H 3> S+ 0 0 8 -2,-0.3 4,-2.7 1,-0.3 5,-0.2 0.824 116.8 62.0 -54.6 -36.2 7.7 45.2 -15.7 104 111 A A H 3> S+ 0 0 18 -20,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.864 103.2 51.2 -60.3 -34.7 6.7 46.2 -12.2 105 112 A G H <> S+ 0 0 0 -3,-1.2 4,-2.2 -21,-0.4 -1,-0.2 0.909 109.4 48.0 -68.7 -42.9 8.3 43.1 -10.9 106 113 A L H X S+ 0 0 0 -4,-1.5 4,-1.9 2,-0.2 -2,-0.2 0.913 111.0 53.1 -61.9 -42.1 11.6 43.8 -12.8 107 114 A F H X S+ 0 0 4 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.911 109.1 47.8 -59.9 -44.8 11.4 47.3 -11.4 108 115 A H H X S+ 0 0 2 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.877 108.1 55.7 -65.5 -35.8 11.0 46.0 -7.8 109 116 A G H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.883 105.0 53.6 -62.8 -36.7 13.9 43.6 -8.4 110 117 A V H X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.892 102.7 56.5 -64.2 -39.5 16.0 46.6 -9.4 111 118 A Q H < S+ 0 0 0 -4,-1.7 4,-0.4 1,-0.2 -1,-0.2 0.838 109.8 46.2 -62.5 -31.5 15.2 48.3 -6.1 112 119 A T H >X S+ 0 0 0 -4,-1.4 3,-1.3 2,-0.2 4,-1.3 0.917 109.0 55.2 -74.7 -43.6 16.5 45.3 -4.3 113 120 A L H >X S+ 0 0 1 -4,-2.4 4,-1.8 1,-0.3 3,-0.5 0.886 101.5 56.9 -56.6 -42.0 19.6 45.2 -6.5 114 121 A R H 3< S+ 0 0 26 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.715 107.9 49.2 -66.2 -17.4 20.6 48.8 -5.7 115 122 A Q H <4 S+ 0 0 11 -3,-1.3 -1,-0.2 -4,-0.4 -2,-0.2 0.704 106.3 55.0 -91.3 -22.3 20.6 47.9 -2.0 116 123 A L H << S+ 0 0 0 -4,-1.3 -107,-0.7 -3,-0.5 18,-0.3 0.818 98.2 77.1 -77.3 -31.4 22.8 44.8 -2.5 117 124 A L S < S- 0 0 0 -4,-1.8 14,-0.1 -5,-0.2 16,-0.1 -0.345 99.2 -89.2 -72.7 160.5 25.4 47.0 -4.2 118 125 A P > - 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