==== 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 3TI5 . 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, . 774 2 16 16 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25390.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 459 59.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 258 33.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 1.8 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 . 57 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 2.6 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 2 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 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 . 2 0 2 6 7 15 4 0 2 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 8 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 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 S 0 0 139 0, 0.0 2,-0.4 0, 0.0 106,-0.1 0.000 360.0 360.0 360.0 130.2 46.2 45.2 -27.4 2 83 A V - 0 0 111 104,-0.5 3,-0.1 328,-0.0 2,-0.0 -0.993 360.0-110.4-133.1 138.8 42.5 46.2 -27.7 3 84 A K - 0 0 100 -2,-0.4 103,-0.3 1,-0.1 2,-0.1 -0.334 42.4 -97.2 -68.6 147.1 39.4 44.4 -26.5 4 85 A L - 0 0 6 101,-2.3 150,-1.3 1,-0.1 151,-0.5 -0.390 24.4-151.1 -65.0 137.0 37.0 42.9 -29.1 5 86 A A - 0 0 36 148,-0.2 149,-0.4 149,-0.2 -1,-0.1 0.950 12.9-171.9 -73.8 -51.8 34.0 45.1 -29.9 6 87 A G + 0 0 2 147,-0.2 199,-2.3 1,-0.1 197,-0.2 0.751 47.3 118.1 64.5 26.4 31.7 42.2 -30.8 7 88 A N + 0 0 106 197,-0.2 2,-0.1 198,-0.1 -1,-0.1 0.465 47.0 89.1-105.2 -2.6 29.1 44.7 -32.1 8 89 A S S S- 0 0 23 1,-0.1 196,-2.9 196,-0.1 197,-0.3 -0.443 78.0-104.3 -90.1 167.6 28.9 43.7 -35.7 9 90 A S - 0 0 69 326,-0.3 328,-2.9 194,-0.2 2,-0.1 -0.363 43.0 -82.8 -85.7 167.4 26.5 41.1 -37.2 10 91 A L B -a 337 0A 9 326,-0.2 328,-0.2 261,-0.1 -1,-0.1 -0.457 48.4-109.7 -65.6 140.2 27.3 37.6 -38.4 11 92 A a - 0 0 10 326,-2.9 -1,-0.1 -2,-0.1 2,-0.1 -0.591 33.5-119.6 -69.3 124.4 28.7 37.3 -41.9 12 93 A P - 0 0 86 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.462 36.7-163.6 -61.2 140.4 26.1 35.8 -44.2 13 94 A V - 0 0 14 -2,-0.1 355,-0.2 1,-0.1 3,-0.1 -0.972 28.9-170.4-132.9 146.3 27.6 32.5 -45.6 14 95 A S S S- 0 0 55 353,-2.4 2,-0.3 -2,-0.3 354,-0.2 0.563 75.4 -9.2-106.5 -14.4 26.6 30.3 -48.5 15 96 A G E -B 367 0B 1 352,-1.5 352,-2.5 355,-0.1 2,-0.5 -0.975 68.4 -98.7-171.6 176.9 28.9 27.4 -47.7 16 97 A W E -B 366 0B 2 -2,-0.3 356,-0.4 350,-0.2 2,-0.4 -0.949 21.4-159.0-124.3 122.6 31.8 26.1 -45.6 17 98 A A E -B 365 0B 41 348,-2.5 348,-2.4 -2,-0.5 2,-0.1 -0.813 33.4-106.3 -98.4 135.4 35.4 25.9 -46.6 18 99 A I E +B 364 0B 67 -2,-0.4 346,-0.3 346,-0.2 3,-0.1 -0.360 38.5 175.4 -65.9 137.7 37.7 23.5 -44.8 19 100 A Y E - 0 0 105 344,-3.7 2,-0.3 1,-0.4 345,-0.2 0.759 55.3 -0.9-114.5 -42.4 40.0 25.2 -42.3 20 101 A S E -B 363 0B 15 343,-1.6 343,-2.0 63,-0.0 -1,-0.4 -0.992 41.0-177.9-152.2 158.7 41.9 22.5 -40.4 21 102 A K E -B 362 0B 52 -2,-0.3 341,-0.2 341,-0.2 357,-0.0 -0.859 4.2-172.9-155.9 124.4 42.5 18.8 -39.9 22 103 A D - 0 0 6 339,-1.6 63,-0.1 -2,-0.3 5,-0.1 0.687 19.7-149.3 -96.8 -19.1 44.9 17.4 -37.3 23 104 A N > + 0 0 52 338,-0.5 4,-2.3 1,-0.1 5,-0.3 0.846 35.2 163.2 55.0 35.5 44.8 13.7 -38.0 24 105 A S H > + 0 0 1 1,-0.2 4,-2.1 2,-0.2 336,-0.1 0.853 65.3 44.9 -57.8 -44.2 45.5 13.2 -34.3 25 106 A V H > S+ 0 0 0 2,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.912 112.5 50.8 -72.0 -42.1 44.5 9.5 -34.1 26 107 A R H >4 S+ 0 0 140 352,-0.3 3,-0.8 1,-0.2 4,-0.3 0.930 116.4 41.8 -57.1 -47.4 46.4 8.4 -37.2 27 108 A I H >X S+ 0 0 78 -4,-2.3 4,-3.0 1,-0.2 3,-1.5 0.840 105.3 64.4 -70.9 -33.9 49.5 10.1 -36.0 28 109 A G H 3< S+ 0 0 0 -4,-2.1 5,-0.3 1,-0.3 -1,-0.2 0.591 80.1 83.0 -68.0 -10.4 49.1 8.9 -32.4 29 110 A S T << S- 0 0 54 -3,-0.8 -1,-0.3 -4,-0.6 356,-0.2 0.859 122.0 -1.7 -60.3 -35.0 49.6 5.4 -33.7 30 111 A K T <4 S+ 0 0 190 -3,-1.5 -2,-0.2 -4,-0.3 -1,-0.1 0.657 122.5 77.2-120.4 -42.6 53.3 6.0 -33.5 31 112 A G S < S- 0 0 25 -4,-3.0 2,-1.3 -5,-0.1 28,-0.1 -0.110 91.0 -97.5 -71.1 169.0 53.7 9.6 -32.4 32 113 A D + 0 0 28 26,-0.1 2,-0.4 386,-0.0 57,-0.4 -0.716 61.2 156.9 -91.0 90.4 53.4 11.0 -28.8 33 114 A V - 0 0 1 -2,-1.3 26,-2.8 -5,-0.3 54,-0.3 -0.953 41.6-113.1-120.9 132.9 49.8 12.3 -29.0 34 115 A F E -E 58 0C 5 52,-2.8 2,-0.6 -2,-0.4 24,-0.3 -0.273 24.5-119.5 -58.9 142.4 47.5 12.9 -26.0 35 116 A V E + 0 0 0 22,-2.7 20,-1.7 323,-0.1 22,-0.4 -0.783 54.8 166.2 -73.3 124.5 44.4 10.8 -25.6 36 117 A I E +E 54 0C 2 -2,-0.6 323,-1.2 18,-0.2 2,-0.3 -0.905 27.4 177.4-138.4 166.5 41.7 13.5 -25.8 37 118 A R E +E 53 0C 23 16,-1.5 16,-1.9 -2,-0.3 321,-0.0 -0.940 63.0 45.0-154.6 174.6 38.0 14.3 -26.1 38 119 A E E S+ 0 0 9 -2,-0.3 -1,-0.1 14,-0.2 2,-0.1 0.937 71.8 176.5 53.9 52.0 35.9 17.4 -26.1 39 120 A P E + 0 0 1 0, 0.0 2,-0.3 0, 0.0 13,-0.3 -0.458 3.4 175.2 -78.4 159.4 38.2 19.4 -28.3 40 121 A F E -E 51 0C 2 11,-2.7 11,-3.7 -2,-0.1 2,-0.3 -0.975 23.5-125.8-159.2 159.6 37.2 22.9 -29.3 41 122 A I E +E 50 0C 2 -2,-0.3 108,-0.5 9,-0.2 2,-0.3 -0.834 25.7 168.3-109.4 145.8 38.6 25.9 -31.2 42 123 A S E -E 49 0C 0 7,-2.0 7,-2.9 -2,-0.3 2,-0.3 -0.976 16.7-148.1-151.9 146.0 39.0 29.5 -30.1 43 124 A b E -E 48 0C 12 283,-0.4 61,-0.5 -2,-0.3 5,-0.3 -0.848 5.2-158.4-120.2 150.3 40.9 32.4 -31.6 44 125 A S - 0 0 11 3,-3.5 284,-0.1 -2,-0.3 63,-0.0 -0.517 50.5 -88.3-104.1-177.3 42.6 35.6 -30.4 45 126 A P S S+ 0 0 36 0, 0.0 3,-0.1 0, 0.0 62,-0.0 0.630 129.4 33.9 -65.1 -10.1 43.3 38.7 -32.4 46 127 A L S S+ 0 0 161 1,-0.3 2,-0.3 0, 0.0 -3,-0.0 0.765 123.6 3.9-114.4 -40.2 46.6 36.9 -33.4 47 128 A E - 0 0 73 2,-0.0 -3,-3.5 34,-0.0 2,-0.4 -0.965 55.1-124.8-149.1 161.4 46.0 33.1 -33.6 48 129 A b E -E 43 0C 9 -2,-0.3 34,-1.9 -5,-0.3 2,-0.3 -0.909 30.3-168.1-108.8 140.3 43.5 30.3 -33.4 49 130 A R E -EF 42 81C 13 -7,-2.9 -7,-2.0 -2,-0.4 2,-0.6 -0.929 21.4-128.1-129.4 150.4 44.1 27.4 -31.0 50 131 A T E -EF 41 80C 3 30,-3.3 30,-1.9 -2,-0.3 2,-0.3 -0.885 25.1-163.3 -96.4 119.3 42.7 24.0 -30.4 51 132 A F E +EF 40 79C 0 -11,-3.7 -11,-2.7 -2,-0.6 2,-0.3 -0.720 16.7 167.7 -95.2 154.3 41.7 23.4 -26.8 52 133 A F E - F 0 78C 1 26,-2.1 26,-2.3 -2,-0.3 2,-0.8 -0.991 38.8-116.8-163.7 154.5 41.1 19.9 -25.5 53 134 A L E -EF 37 77C 1 -16,-1.9 -16,-1.5 -2,-0.3 24,-0.2 -0.872 34.7-156.1 -99.0 107.1 40.6 17.7 -22.4 54 135 A T E -E 36 0C 0 22,-2.7 22,-0.4 -2,-0.8 -18,-0.2 -0.261 19.3-139.1 -70.8 166.4 43.4 15.2 -22.1 55 136 A Q E - 0 0 9 -20,-1.7 20,-0.2 2,-0.4 -19,-0.1 0.082 50.4-107.6-106.5 17.6 43.0 11.9 -20.3 56 137 A G E S+ 0 0 0 -21,-0.3 2,-0.3 1,-0.2 19,-0.1 0.828 92.2 88.8 59.6 33.8 46.5 12.5 -18.9 57 138 A A E S- 0 0 0 -22,-0.4 -22,-2.7 7,-0.1 -2,-0.4 -0.953 72.4-115.8-152.3 166.1 47.8 9.7 -21.2 58 139 A L E > -E 34 0C 0 356,-0.3 3,-1.2 -2,-0.3 -24,-0.2 -0.788 37.3 -95.6-109.0 153.7 49.1 9.1 -24.7 59 140 A L T 3 S+ 0 0 0 -26,-2.8 -26,-0.2 -2,-0.3 3,-0.1 -0.336 107.9 20.5 -62.3 143.8 47.6 7.0 -27.5 60 141 A N T 3 S+ 0 0 28 1,-0.3 2,-0.3 -28,-0.1 -1,-0.2 0.707 100.8 113.1 67.2 21.5 48.8 3.4 -27.8 61 142 A D S X S- 0 0 12 -3,-1.2 3,-2.2 1,-0.1 -1,-0.3 -0.904 79.2-115.7-119.1 154.3 50.0 3.4 -24.2 62 143 A K G > S+ 0 0 65 -2,-0.3 3,-1.9 1,-0.3 -1,-0.1 0.777 110.7 68.1 -59.6 -27.1 48.5 1.3 -21.4 63 144 A H G 3 S+ 0 0 12 1,-0.3 -1,-0.3 351,-0.2 -4,-0.1 0.579 83.8 72.5 -72.8 -6.0 47.4 4.4 -19.5 64 145 A S G X S+ 0 0 0 -3,-2.2 3,-1.5 -6,-0.2 293,-0.3 0.506 73.4 121.9 -79.4 -5.0 44.9 5.0 -22.3 65 146 A N T < S+ 0 0 106 -3,-1.9 291,-0.2 1,-0.2 290,-0.0 -0.380 78.1 7.6 -61.0 128.8 43.0 2.1 -20.8 66 147 A G T > S+ 0 0 39 289,-2.4 3,-1.9 -2,-0.1 -1,-0.2 0.625 78.5 144.8 78.6 15.8 39.5 2.9 -19.7 67 148 A T T < + 0 0 7 -3,-1.5 289,-0.1 288,-0.6 -2,-0.1 0.377 50.4 87.4 -74.9 7.5 39.5 6.4 -21.3 68 149 A I T 3 + 0 0 85 287,-0.3 -1,-0.3 282,-0.0 288,-0.1 0.779 68.5 106.5 -66.1 -24.2 35.8 6.1 -22.2 69 150 A K < - 0 0 129 -3,-1.9 288,-0.1 1,-0.1 3,-0.1 -0.297 65.6-150.6 -61.7 133.7 35.4 7.5 -18.6 70 151 A D + 0 0 81 1,-0.1 2,-0.4 -2,-0.0 -1,-0.1 0.869 69.8 35.2 -76.6 -39.6 34.3 11.1 -18.6 71 152 A R + 0 0 61 3,-0.0 -1,-0.1 -16,-0.0 44,-0.1 -0.946 59.6 136.1-130.0 139.1 35.8 12.4 -15.4 72 153 A S > - 0 0 17 -2,-0.4 3,-0.7 -3,-0.1 44,-0.1 -0.965 59.4-103.4-165.0 166.9 38.9 11.9 -13.4 73 154 A P T 3 S+ 0 0 21 0, 0.0 -17,-0.0 0, 0.0 24,-0.0 0.589 114.8 62.7 -72.3 -10.2 41.7 13.8 -11.5 74 155 A Y T 3 S+ 0 0 47 -19,-0.1 2,-0.1 22,-0.1 -20,-0.1 0.680 75.1 104.3 -92.1 -20.4 44.0 13.2 -14.4 75 156 A R < - 0 0 2 -3,-0.7 22,-1.3 -20,-0.2 2,-0.3 -0.387 49.1-177.4 -67.8 136.5 42.1 15.1 -17.1 76 157 A T E - G 0 96C 3 -22,-0.4 -22,-2.7 20,-0.3 2,-0.6 -0.985 28.3-123.4-136.0 146.2 43.6 18.5 -18.0 77 158 A L E +FG 53 95C 0 18,-3.4 17,-2.4 -2,-0.3 18,-1.9 -0.796 43.8 159.6 -85.9 123.7 42.6 21.3 -20.3 78 159 A M E -FG 52 93C 7 -26,-2.3 -26,-2.1 -2,-0.6 2,-0.3 -0.846 20.6-153.7-134.7 172.8 45.5 22.1 -22.7 79 160 A S E +FG 51 92C 0 13,-2.0 13,-3.2 -2,-0.3 -28,-0.2 -0.992 10.4 179.6-148.9 155.2 45.8 23.8 -26.1 80 161 A C E -F 50 0C 1 -30,-1.9 -30,-3.3 -2,-0.3 11,-0.1 -0.937 48.2 -69.3-144.9 167.4 47.9 23.9 -29.2 81 162 A P E > -F 49 0C 34 0, 0.0 3,-1.7 0, 0.0 -32,-0.3 -0.298 69.2 -88.1 -57.1 145.8 48.0 25.8 -32.5 82 163 A I T 3 S+ 0 0 37 -34,-1.9 3,-0.1 1,-0.2 -34,-0.1 -0.266 111.4 21.0 -60.9 138.1 45.0 24.9 -34.7 83 164 A G T 3 S+ 0 0 26 1,-0.3 -1,-0.2 -3,-0.1 2,-0.2 0.244 97.2 112.3 90.9 -13.8 45.6 21.9 -37.0 84 165 A E S < S- 0 0 85 -3,-1.7 -1,-0.3 1,-0.1 -62,-0.1 -0.636 76.1-102.6 -89.8 151.0 48.5 20.5 -35.0 85 166 A V - 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