==== 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/HYDROLASE INHIBITOR 20-AUG-11 3TIA . COMPND 2 MOLECULE: NEURAMINIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: INFLUENZA A VIRUS; . AUTHOR C.J.VAVRICKA,Q.LI,Y.WU,J.QI,M.WANG,Y.LIU,F.GAO,J.LIU,E.FENG, . 1552 4 36 36 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45374.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 920 59.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 545 35.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 37 2.4 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 . 123 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 93 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 4 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 RESIDUES PER ALPHA HELIX . 4 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 0 4 12 12 25 8 4 7 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 . 0 0 16 8 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 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 82 A V 0 0 152 0, 0.0 2,-0.3 0, 0.0 105,-0.1 0.000 360.0 360.0 360.0 140.0 15.8 15.7 5.9 2 83 A E - 0 0 166 103,-0.1 2,-0.1 1,-0.1 152,-0.1 -0.698 360.0 -97.8-108.8 154.4 17.0 18.7 3.9 3 84 A Y - 0 0 53 -2,-0.3 102,-0.3 102,-0.1 2,-0.2 -0.446 44.8-110.5 -63.9 140.5 20.2 20.6 3.6 4 85 A R + 0 0 18 100,-2.6 149,-2.8 1,-0.1 150,-0.5 -0.496 35.0 175.3 -69.7 140.5 20.4 23.8 5.7 5 86 A N - 0 0 56 147,-0.2 -1,-0.1 -2,-0.2 3,-0.1 0.548 28.2-145.1-117.1 -18.6 20.4 27.1 3.8 6 87 A W + 0 0 10 1,-0.2 2,-1.5 197,-0.1 197,-0.6 0.808 42.2 157.0 56.6 30.4 20.2 29.5 6.7 7 88 A S + 0 0 71 195,-0.1 -1,-0.2 329,-0.1 145,-0.0 -0.368 32.2 99.1 -90.0 55.9 18.1 31.7 4.4 8 89 A K S S- 0 0 67 -2,-1.5 195,-0.2 -3,-0.1 328,-0.2 -0.932 80.1 -94.8-131.3 158.2 16.3 33.7 7.0 9 90 A P - 0 0 94 0, 0.0 328,-2.4 0, 0.0 2,-0.2 -0.355 48.0 -96.5 -68.9 155.2 17.0 37.2 8.3 10 91 A Q B -a 337 0A 36 326,-0.2 328,-0.2 1,-0.1 192,-0.0 -0.520 45.4-103.2 -70.4 136.7 19.2 37.6 11.4 11 92 A a - 0 0 20 326,-3.2 2,-0.6 -2,-0.2 -1,-0.1 -0.304 29.9-121.3 -57.2 139.0 17.2 38.0 14.7 12 93 A Q - 0 0 119 -3,-0.1 2,-0.3 355,-0.1 -1,-0.1 -0.767 40.6-167.3 -80.8 121.7 17.0 41.6 16.0 13 94 A I - 0 0 14 -2,-0.6 356,-0.3 1,-0.1 3,-0.1 -0.835 34.9-166.3-118.9 156.7 18.5 41.4 19.4 14 95 A T S S- 0 0 52 354,-3.0 2,-0.3 1,-0.3 355,-0.2 0.336 75.2 -58.8-111.6 -1.2 18.7 43.7 22.5 15 96 A G E S-B 368 0A 0 353,-0.8 353,-2.4 281,-0.1 2,-0.3 -0.980 71.3 -59.0 149.9-155.7 21.4 41.6 24.2 16 97 A F E -B 367 0A 0 -2,-0.3 351,-0.2 351,-0.3 324,-0.1 -0.945 31.7-152.5-133.0 146.8 21.9 38.1 25.4 17 98 A A E -B 366 0A 0 349,-3.0 349,-2.5 -2,-0.3 502,-0.1 -0.888 37.4 -89.7-117.8 149.7 20.2 35.8 27.9 18 99 A P E +B 365 0A 3 0, 0.0 347,-0.2 0, 0.0 483,-0.1 -0.276 48.7 163.0 -56.3 137.4 21.6 32.9 29.9 19 100 A F E - 0 0 11 345,-2.8 2,-0.3 1,-0.4 346,-0.2 0.694 52.9 -6.0-126.5 -46.6 21.4 29.6 28.1 20 101 A S E -B 364 0A 3 344,-2.2 344,-3.2 463,-0.2 -1,-0.4 -0.999 41.6-179.1-157.8 154.8 23.7 26.9 29.5 21 102 A K E -B 363 0A 1 -2,-0.3 342,-0.2 342,-0.2 462,-0.1 -0.961 8.7-165.4-154.2 137.4 26.4 26.2 32.1 22 103 A D - 0 0 1 340,-1.8 341,-0.1 -2,-0.3 5,-0.1 0.656 17.3-148.9-108.7 -12.3 28.2 22.9 32.7 23 104 A N > + 0 0 0 339,-0.5 4,-2.2 1,-0.1 5,-0.2 0.775 35.2 161.2 58.5 29.6 30.0 23.3 36.0 24 105 A S H > + 0 0 3 1,-0.2 4,-1.6 2,-0.2 337,-0.1 0.842 66.6 44.4 -53.4 -45.9 32.7 20.9 34.9 25 106 A I H > S+ 0 0 0 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.917 111.4 51.6 -74.8 -43.3 35.5 21.9 37.3 26 107 A R H >4 S+ 0 0 20 353,-0.3 3,-0.9 1,-0.2 421,-0.3 0.913 113.8 46.6 -53.3 -42.9 33.2 22.0 40.4 27 108 A L H >< S+ 0 0 0 -4,-2.2 3,-2.1 1,-0.2 -1,-0.2 0.818 99.8 67.9 -71.7 -30.2 32.0 18.5 39.5 28 109 A S H >< S+ 0 0 0 -4,-1.6 3,-0.6 1,-0.3 -1,-0.2 0.680 90.2 64.7 -63.1 -19.8 35.6 17.3 38.8 29 110 A A T << S+ 0 0 18 -3,-0.9 422,-0.4 -4,-0.7 -1,-0.3 0.520 117.8 24.1 -80.5 -6.4 36.3 17.7 42.6 30 111 A G T < S+ 0 0 7 -3,-2.1 2,-0.3 420,-0.1 -1,-0.2 -0.264 124.5 29.2-153.8 54.5 33.7 14.9 43.3 31 112 A G S < S- 0 0 6 -3,-0.6 2,-0.9 2,-0.1 29,-0.3 -0.882 88.7 -79.6 163.5 164.2 33.4 12.8 40.2 32 113 A D + 0 0 40 -2,-0.3 56,-0.5 27,-0.1 2,-0.4 -0.795 57.3 163.9 -94.9 106.6 35.3 11.5 37.1 33 114 A I - 0 0 1 -2,-0.9 26,-2.0 -5,-0.2 54,-0.2 -0.961 38.1-104.4-129.4 139.1 35.3 14.3 34.5 34 115 A W E -E 58 0B 2 52,-2.9 2,-0.5 -2,-0.4 24,-0.3 -0.273 25.9-125.2 -60.8 141.0 37.4 14.8 31.4 35 116 A V E + 0 0 0 22,-2.8 20,-1.8 324,-0.1 22,-0.3 -0.779 49.1 161.9 -79.1 129.2 40.3 17.3 31.3 36 117 A T E +E 54 0B 2 -2,-0.5 2,-0.3 18,-0.2 18,-0.2 -0.874 26.3 178.6-140.7 170.1 39.5 19.6 28.4 37 118 A R E +E 53 0B 26 16,-1.1 16,-2.5 -2,-0.3 323,-0.1 -0.928 62.2 47.1-160.1 174.9 40.2 22.9 26.6 38 119 A E E S- 0 0 8 -2,-0.3 -1,-0.1 14,-0.2 61,-0.1 0.934 72.9-179.7 54.8 55.6 39.1 24.7 23.4 39 120 A P E + 0 0 3 0, 0.0 2,-0.3 0, 0.0 13,-0.3 -0.342 7.1 171.7 -78.3 162.7 35.4 24.0 23.9 40 121 A Y E -E 51 0B 1 11,-2.1 11,-3.3 107,-0.1 2,-0.4 -0.969 23.5-127.8-159.1 173.4 32.6 25.0 21.5 41 122 A V E +E 50 0B 0 -2,-0.3 107,-0.4 9,-0.2 2,-0.3 -0.963 24.7 165.7-127.2 141.8 29.0 24.6 20.8 42 123 A S E -E 49 0B 0 7,-2.0 7,-2.6 -2,-0.4 2,-0.4 -0.975 18.3-147.6-151.2 148.5 27.1 23.6 17.6 43 124 A b E -E 48 0B 4 287,-0.3 60,-0.3 -2,-0.3 5,-0.3 -0.910 6.2-145.4-121.5 143.6 23.6 22.4 17.0 44 125 A D - 0 0 26 3,-2.3 62,-0.0 -2,-0.4 64,-0.0 -0.430 55.7 -82.2 -86.5 176.9 21.8 20.1 14.6 45 126 A P S S+ 0 0 68 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 0.705 128.9 34.8 -59.5 -15.1 18.3 21.1 13.4 46 127 A G S S+ 0 0 37 1,-0.3 2,-0.3 471,-0.0 -3,-0.0 0.837 122.2 2.6-103.8 -44.7 16.9 19.7 16.7 47 128 A K - 0 0 87 -5,-0.0 -3,-2.3 471,-0.0 -1,-0.3 -0.945 64.7-107.7-147.7 164.2 19.3 20.1 19.6 48 129 A b E -E 43 0B 12 -2,-0.3 34,-2.4 -5,-0.3 2,-0.3 -0.672 24.6-160.1 -99.1 150.6 22.6 21.6 20.6 49 130 A Y E -EF 42 81B 43 -7,-2.6 -7,-2.0 32,-0.3 2,-0.4 -0.940 11.1-138.5-125.9 146.1 25.9 19.8 21.5 50 131 A Q E -EF 41 80B 0 30,-2.6 30,-2.4 -2,-0.3 2,-0.3 -0.892 22.6-171.4-102.6 139.3 29.0 20.8 23.4 51 132 A F E +EF 40 79B 0 -11,-3.3 -11,-2.1 -2,-0.4 2,-0.3 -0.867 10.2 162.5-122.0 157.3 32.4 19.9 22.1 52 133 A A E - F 0 78B 0 26,-1.4 26,-3.2 -2,-0.3 2,-0.8 -0.964 41.8-104.6-164.5 160.3 35.9 20.1 23.5 53 134 A L E -EF 37 77B 0 -16,-2.5 -16,-1.1 -2,-0.3 24,-0.2 -0.817 39.8-148.3 -89.5 111.7 39.4 18.8 23.1 54 135 A G E -E 36 0B 0 22,-3.0 22,-0.3 -2,-0.8 -18,-0.2 -0.250 12.6-139.0 -69.1 165.4 40.1 16.2 25.8 55 136 A Q E - 0 0 5 -20,-1.8 20,-0.2 2,-0.5 19,-0.1 0.056 49.4-104.4-110.4 20.4 43.5 15.6 27.2 56 137 A G E S+ 0 0 0 -21,-0.3 2,-0.3 1,-0.2 19,-0.1 0.799 94.5 73.6 65.7 29.8 43.1 11.8 27.2 57 138 A T E S- 0 0 0 -22,-0.3 -22,-2.8 1137,-0.1 -2,-0.5 -0.987 77.5-114.5-163.3 156.7 42.6 11.9 31.0 58 139 A T E -E 34 0B 0 -2,-0.3 -24,-0.2 1135,-0.3 3,-0.2 -0.483 35.7-114.3 -88.5 172.4 40.2 12.8 33.8 59 140 A L S S+ 0 0 1 -26,-2.0 2,-1.9 1,-0.2 5,-0.2 0.928 109.6 57.4 -79.1 -47.1 41.1 15.5 36.2 60 141 A D S S+ 0 0 83 -29,-0.3 2,-0.3 -27,-0.2 -1,-0.2 -0.595 93.7 96.9 -83.0 79.2 41.4 13.5 39.4 61 142 A N S > S- 0 0 11 -2,-1.9 3,-2.3 -3,-0.2 4,-0.3 -0.937 83.9-121.1-170.4 131.4 44.0 11.3 37.8 62 143 A K G > S+ 0 0 130 1134,-0.4 3,-1.4 1490,-0.3 1491,-0.1 0.776 110.2 68.6 -59.0 -22.3 47.8 11.5 37.9 63 144 A H G 3 S+ 0 0 11 1,-0.3 -1,-0.3 1130,-0.2 -4,-0.1 0.572 80.3 76.4 -73.8 -6.7 47.7 11.9 34.1 64 145 A S G X + 0 0 2 -3,-2.3 3,-1.3 -5,-0.2 294,-0.3 0.662 69.1 113.9 -76.5 -14.2 46.2 15.4 34.5 65 146 A N T < S+ 0 0 80 -3,-1.4 292,-0.2 -4,-0.3 323,-0.0 -0.357 85.3 5.0 -57.9 128.5 49.7 16.6 35.4 66 147 A D T > S+ 0 0 87 290,-2.1 3,-1.0 1,-0.1 -1,-0.2 0.776 76.9 145.4 68.6 32.1 51.1 19.1 32.8 67 148 A T T < + 0 0 7 -3,-1.3 290,-0.1 289,-0.4 -1,-0.1 0.277 45.7 96.1 -82.3 12.3 48.0 19.2 30.7 68 149 A V T 3 + 0 0 55 288,-0.3 -1,-0.2 282,-0.0 289,-0.1 0.785 61.4 104.4 -67.9 -23.9 48.8 22.9 29.9 69 150 A H < - 0 0 101 -3,-1.0 3,-0.1 1,-0.1 289,-0.1 -0.290 67.3-145.4 -64.2 140.6 50.4 21.6 26.8 70 151 A D S S+ 0 0 79 1,-0.2 2,-0.5 5,-0.0 -1,-0.1 0.815 75.1 39.7 -77.5 -35.3 48.5 22.2 23.5 71 152 A R + 0 0 84 43,-0.0 -1,-0.2 3,-0.0 46,-0.1 -0.939 56.9 142.1-134.5 111.1 49.3 19.1 21.4 72 153 A I > - 0 0 47 -2,-0.5 3,-1.5 -3,-0.1 24,-0.1 -0.951 55.6-112.9-135.7 159.7 49.7 15.5 22.4 73 154 A P T 3 S+ 0 0 41 0, 0.0 23,-0.1 0, 0.0 -17,-0.1 0.673 110.6 64.6 -65.9 -15.4 48.6 12.3 20.6 74 155 A H T 3 S+ 0 0 16 -19,-0.1 2,-0.2 21,-0.1 -18,-0.2 0.536 71.8 112.4 -92.2 -6.1 46.0 11.6 23.2 75 156 A R < + 0 0 1 -3,-1.5 21,-1.9 -20,-0.2 2,-0.3 -0.476 44.4 177.8 -67.7 133.2 43.8 14.6 22.6 76 157 A T E - G 0 95B 0 -22,-0.3 -22,-3.0 19,-0.3 2,-0.6 -0.965 35.0-103.8-136.7 153.7 40.4 13.6 21.1 77 158 A L E -FG 53 94B 0 17,-2.2 16,-3.2 -2,-0.3 17,-0.6 -0.685 36.9-156.7 -80.5 119.5 37.3 15.6 20.2 78 159 A L E -FG 52 92B 0 -26,-3.2 -26,-1.4 -2,-0.6 2,-0.4 -0.745 9.3-171.6 -96.6 147.1 34.6 15.1 22.8 79 160 A M E +FG 51 91B 13 12,-1.5 12,-0.8 -2,-0.3 2,-0.3 -0.954 13.9 153.9-145.4 119.1 30.9 15.6 22.0 80 161 A N E -F 50 0B 18 -30,-2.4 -30,-2.6 -2,-0.4 2,-0.1 -0.910 52.9 -84.3-131.3 161.9 27.9 15.6 24.4 81 162 A E E > -F 49 0B 65 -2,-0.3 3,-2.4 -32,-0.3 -32,-0.3 -0.467 67.6 -86.3 -59.0 141.4 24.4 17.1 24.4 82 163 A L T 3 S+ 0 0 13 -34,-2.4 -1,-0.1 1,-0.3 -34,-0.1 -0.298 118.2 25.9 -53.9 126.7 24.8 20.7 25.6 83 164 A G T 3 S+ 0 0 0 1,-0.3 398,-1.7 397,-0.1 -1,-0.3 0.274 90.1 114.0 99.5 -11.7 24.6 20.7 29.4 84 165 A V < - 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