==== 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 3TI8 . 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, . 788 2 16 16 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29043.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 461 58.5 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 . 272 34.5 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 . 52 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 2.0 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 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 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 . 4 0 2 6 6 12 6 2 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 P 0 0 144 0, 0.0 2,-0.3 0, 0.0 106,-0.1 0.000 360.0 360.0 360.0 133.5 8.8 -8.7 -21.9 2 83 A E - 0 0 167 104,-0.3 2,-0.1 105,-0.0 153,-0.1 -0.890 360.0 -93.5-124.5 157.3 10.7 -11.8 -20.8 3 84 A F - 0 0 53 -2,-0.3 2,-0.4 103,-0.1 103,-0.3 -0.436 43.0-113.7 -66.6 141.7 12.9 -14.2 -22.7 4 85 A L - 0 0 17 101,-2.4 150,-1.4 1,-0.2 151,-0.7 -0.631 17.0-150.5 -72.8 129.6 11.2 -17.3 -24.0 5 86 A N + 0 0 89 -2,-0.4 149,-0.8 148,-0.2 -1,-0.2 0.986 20.2 177.2 -61.5 -60.7 12.4 -20.4 -22.3 6 87 A N + 0 0 16 147,-0.2 199,-0.4 1,-0.1 -1,-0.1 0.808 39.7 120.7 58.5 33.0 11.8 -22.7 -25.3 7 88 A T + 0 0 48 197,-0.1 -1,-0.1 198,-0.1 199,-0.1 0.293 39.3 115.5-107.3 5.9 13.2 -25.6 -23.4 8 89 A E S S- 0 0 45 196,-0.2 196,-2.1 1,-0.1 197,-0.5 -0.275 75.4 -93.6 -70.4 160.0 10.1 -27.8 -23.7 9 90 A P - 0 0 57 0, 0.0 333,-2.6 0, 0.0 2,-0.2 -0.403 44.5-101.5 -68.1 152.9 10.0 -31.1 -25.6 10 91 A L B -a 342 0A 10 331,-0.2 333,-0.2 1,-0.1 193,-0.1 -0.572 44.6-107.1 -69.6 137.4 9.0 -31.0 -29.2 11 92 A a - 0 0 3 331,-3.1 2,-0.5 -2,-0.2 -1,-0.1 -0.355 23.0-125.0 -61.6 143.5 5.4 -32.2 -29.6 12 93 A N - 0 0 119 265,-0.1 2,-0.3 -3,-0.1 265,-0.1 -0.833 36.5-169.5 -84.2 127.6 4.7 -35.6 -31.1 13 94 A V - 0 0 8 -2,-0.5 361,-0.2 1,-0.1 3,-0.1 -0.906 28.8-163.9-124.6 150.9 2.4 -35.1 -34.1 14 95 A S S S+ 0 0 45 359,-2.3 2,-0.3 -2,-0.3 363,-0.3 0.446 75.9 6.6-109.5 -5.4 0.4 -37.4 -36.3 15 96 A G E -B 373 0B 0 358,-1.3 358,-2.6 361,-0.2 2,-0.4 -0.981 64.1-119.8-165.7 171.0 -0.3 -35.1 -39.2 16 97 A F E -B 372 0B 8 361,-0.3 2,-0.4 -2,-0.3 356,-0.2 -0.988 21.2-160.2-129.5 124.4 0.4 -31.6 -40.7 17 98 A A E -B 371 0B 30 354,-2.8 354,-2.6 -2,-0.4 2,-0.2 -0.830 28.5-108.0-105.1 139.8 -2.4 -29.1 -41.4 18 99 A I E +B 370 0B 58 -2,-0.4 352,-0.3 352,-0.2 3,-0.1 -0.449 36.0 174.8 -69.2 133.7 -2.0 -26.2 -43.8 19 100 A V E - 0 0 75 350,-3.6 2,-0.3 1,-0.4 351,-0.2 0.729 58.6 -2.4-109.2 -36.4 -1.7 -22.9 -42.0 20 101 A S E -B 369 0B 16 349,-1.5 349,-2.2 64,-0.0 -1,-0.4 -0.997 41.1-170.0-156.9 159.0 -1.0 -20.4 -44.8 21 102 A K E -B 368 0B 46 -2,-0.3 347,-0.2 347,-0.2 64,-0.1 -0.917 8.8-164.2-149.6 124.7 -0.4 -19.8 -48.5 22 103 A D - 0 0 7 345,-1.5 5,-0.1 -2,-0.3 346,-0.1 0.704 10.9-156.0 -91.1 -18.3 0.7 -16.4 -49.7 23 104 A N > + 0 0 54 344,-0.5 4,-2.5 1,-0.1 5,-0.2 0.799 33.9 159.1 51.4 31.7 -0.0 -16.7 -53.5 24 105 A G H > + 0 0 2 1,-0.2 4,-2.3 2,-0.2 -1,-0.1 0.811 64.3 46.1 -61.3 -37.3 2.7 -14.1 -53.9 25 106 A I H 4 S+ 0 0 1 2,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.912 112.0 50.7 -76.3 -40.9 3.5 -14.8 -57.6 26 107 A R H >4 S+ 0 0 133 358,-0.3 3,-1.2 1,-0.2 4,-0.3 0.943 115.5 43.9 -54.4 -48.9 -0.2 -14.9 -58.7 27 108 A I H >X S+ 0 0 80 -4,-2.5 4,-3.1 1,-0.2 3,-1.9 0.911 107.1 61.0 -63.5 -41.0 -0.7 -11.6 -56.9 28 109 A G T 3< S+ 0 0 1 -4,-2.3 -1,-0.2 1,-0.3 5,-0.2 0.475 79.8 84.2 -69.7 -3.8 2.5 -10.2 -58.3 29 110 A S T <4 S- 0 0 51 -3,-1.2 -1,-0.3 -4,-0.4 362,-0.2 0.823 122.7 -2.2 -63.3 -29.5 1.2 -10.6 -61.9 30 111 A R T <4 S+ 0 0 233 -3,-1.9 -2,-0.2 -4,-0.3 -3,-0.1 0.604 123.7 74.9-130.2 -37.8 -0.5 -7.3 -61.2 31 112 A G S < S- 0 0 29 -4,-3.1 2,-1.0 -5,-0.2 28,-0.1 -0.161 91.8 -95.4 -74.4 174.7 0.3 -6.2 -57.7 32 113 A H + 0 0 96 26,-0.1 56,-2.6 -3,-0.0 2,-0.4 -0.792 60.2 157.4 -99.4 96.4 3.6 -4.9 -56.5 33 114 A V B -E 87 0C 2 -2,-1.0 26,-3.0 54,-0.3 54,-0.3 -0.962 40.5-112.0-127.0 134.0 5.4 -7.9 -55.1 34 115 A F E -F 58 0D 30 52,-2.5 2,-0.4 -2,-0.4 24,-0.3 -0.325 24.5-120.4 -61.9 142.1 9.1 -8.5 -54.6 35 116 A V E + 0 0 0 22,-2.8 20,-1.9 329,-0.1 22,-0.4 -0.738 55.2 160.9 -70.1 130.3 11.0 -11.0 -56.6 36 117 A I E -F 54 0D 3 -2,-0.4 2,-0.3 18,-0.2 18,-0.2 -0.804 29.5-176.3-138.2 176.7 12.3 -13.3 -53.9 37 118 A R E +F 53 0D 23 16,-1.2 16,-2.0 -2,-0.2 328,-0.1 -0.912 63.1 48.0-161.3 179.4 13.7 -16.7 -53.0 38 119 A E E + 0 0 8 -2,-0.3 2,-0.1 14,-0.2 -1,-0.1 0.931 69.3 180.0 53.7 52.4 14.7 -18.5 -49.8 39 120 A P E + 0 0 2 0, 0.0 2,-0.3 0, 0.0 13,-0.3 -0.431 2.9 171.7 -73.9 158.0 11.6 -17.6 -47.8 40 121 A F E -F 51 0D 1 11,-2.4 11,-3.6 -2,-0.1 2,-0.4 -0.975 25.2-126.0-158.8 165.2 11.2 -18.9 -44.2 41 122 A V E +F 50 0D 1 -2,-0.3 108,-0.5 9,-0.2 2,-0.3 -0.910 22.4 175.0-116.4 142.0 9.0 -18.5 -41.2 42 123 A A E -F 49 0D 2 7,-2.0 7,-2.8 -2,-0.4 2,-0.4 -0.990 17.2-143.2-141.6 146.0 9.9 -17.6 -37.6 43 124 A b E -F 48 0D 16 -2,-0.3 61,-0.5 288,-0.3 5,-0.3 -0.909 10.0-168.8-116.7 139.5 7.6 -17.0 -34.6 44 125 A G - 0 0 1 3,-3.2 292,-0.0 -2,-0.4 63,-0.0 -0.395 52.0 -77.5-102.7-171.2 7.8 -14.5 -31.8 45 126 A P S S+ 0 0 31 0, 0.0 3,-0.1 0, 0.0 62,-0.0 0.803 127.3 16.7 -57.5 -31.4 5.7 -14.5 -28.6 46 127 A T S S+ 0 0 124 1,-0.3 2,-0.3 290,-0.0 -3,-0.0 0.496 125.6 24.9-127.5 -9.8 2.6 -13.1 -30.4 47 128 A E - 0 0 74 2,-0.0 -3,-3.2 34,-0.0 2,-0.4 -0.995 56.9-135.3-155.5 152.1 3.0 -13.5 -34.1 48 129 A b E -F 43 0D 22 -2,-0.3 34,-1.9 -5,-0.3 2,-0.3 -0.871 26.2-163.3-103.8 146.0 4.7 -15.5 -36.8 49 130 A R E -FG 42 81D 21 -7,-2.8 -7,-2.0 -2,-0.4 2,-0.6 -0.952 18.3-129.2-129.2 147.6 6.3 -13.7 -39.8 50 131 A T E -FG 41 80D 5 30,-2.6 30,-2.2 -2,-0.3 2,-0.3 -0.877 26.2-164.5 -94.6 121.9 7.5 -14.8 -43.2 51 132 A F E +FG 40 79D 0 -11,-3.6 -11,-2.4 -2,-0.6 2,-0.3 -0.682 13.2 170.5 -98.3 158.1 11.1 -13.7 -44.0 52 133 A F E - G 0 78D 0 26,-2.0 26,-2.3 -13,-0.3 2,-0.7 -0.986 36.8-116.4-163.1 155.9 12.5 -13.7 -47.5 53 134 A L E -FG 37 77D 1 -16,-2.0 -16,-1.2 -2,-0.3 24,-0.2 -0.893 35.7-156.5 -98.2 109.8 15.5 -12.6 -49.6 54 135 A T E -F 36 0D 2 22,-2.9 22,-0.3 -2,-0.7 -18,-0.2 -0.286 20.8-137.4 -72.5 168.0 14.4 -10.1 -52.1 55 136 A Q E - 0 0 17 -20,-1.9 20,-0.2 2,-0.4 -19,-0.1 0.091 49.6-109.2-104.6 16.7 16.2 -9.4 -55.4 56 137 A G E S+ 0 0 44 -21,-0.3 2,-0.3 1,-0.2 19,-0.1 0.836 92.3 88.5 60.6 33.5 15.7 -5.7 -54.7 57 138 A A E S- 0 0 9 -22,-0.4 -22,-2.8 7,-0.1 -2,-0.4 -0.974 73.7-114.9-156.7 158.6 13.2 -5.7 -57.6 58 139 A L E > -F 34 0D 47 -2,-0.3 3,-1.3 -24,-0.3 -24,-0.2 -0.721 35.8 -96.3-103.8 153.0 9.5 -6.3 -58.3 59 140 A L T 3 S+ 0 0 9 -26,-3.0 -26,-0.2 -2,-0.3 3,-0.1 -0.321 108.2 21.7 -60.6 145.8 7.8 -9.1 -60.3 60 141 A N T 3 S+ 0 0 33 1,-0.3 2,-0.3 -28,-0.1 -1,-0.2 0.642 100.9 113.8 67.0 17.6 6.8 -8.2 -63.9 61 142 A D S X S- 0 0 64 -3,-1.3 3,-2.2 1,-0.1 -1,-0.3 -0.863 79.4-115.8-114.3 155.0 9.5 -5.4 -63.9 62 143 A K G > S+ 0 0 145 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.780 111.6 68.1 -59.2 -27.6 12.6 -5.2 -66.1 63 144 A H G 3 S+ 0 0 120 1,-0.3 -1,-0.3 -5,-0.1 -4,-0.1 0.572 83.7 73.8 -71.4 -5.9 14.8 -5.4 -62.9 64 145 A S G X S+ 0 0 0 -3,-2.2 3,-1.3 -6,-0.2 299,-0.3 0.538 71.4 119.8 -79.6 -6.5 13.6 -8.9 -62.4 65 146 A N T < S+ 0 0 99 -3,-1.8 297,-0.2 1,-0.2 296,-0.0 -0.341 80.3 7.0 -58.7 136.2 15.8 -9.9 -65.3 66 147 A N T > S+ 0 0 96 295,-1.8 3,-1.4 1,-0.1 -1,-0.2 0.733 78.7 144.8 65.6 26.7 18.5 -12.5 -64.4 67 148 A T T < + 0 0 9 -3,-1.3 295,-0.1 294,-0.5 -1,-0.1 0.394 51.5 86.0 -80.8 6.3 17.1 -13.1 -60.9 68 149 A V T 3 + 0 0 55 293,-0.3 -1,-0.3 287,-0.0 294,-0.1 0.770 69.4 105.6 -67.1 -23.4 18.1 -16.7 -61.1 69 150 A K < - 0 0 108 -3,-1.4 294,-0.1 1,-0.1 3,-0.1 -0.296 67.5-147.4 -62.0 137.6 21.5 -15.3 -59.8 70 151 A D S S+ 0 0 81 1,-0.1 2,-0.4 -2,-0.0 -1,-0.1 0.822 70.2 35.4 -79.6 -35.7 22.1 -16.1 -56.1 71 152 A R + 0 0 70 3,-0.0 -1,-0.1 -16,-0.0 27,-0.1 -0.973 58.7 138.7-133.6 135.3 24.1 -13.1 -54.8 72 153 A S > - 0 0 13 -2,-0.4 3,-0.9 -3,-0.1 44,-0.1 -0.962 58.5-105.7-159.8 166.4 24.0 -9.3 -55.5 73 154 A P T 3 S+ 0 0 93 0, 0.0 24,-0.1 0, 0.0 -17,-0.0 0.553 114.1 64.2 -73.7 -6.7 24.3 -6.0 -53.6 74 155 A Y T 3 S+ 0 0 166 -19,-0.1 2,-0.2 22,-0.1 -20,-0.1 0.521 75.6 105.1 -96.5 -8.0 20.5 -5.5 -54.1 75 156 A R < + 0 0 3 -3,-0.9 22,-1.8 -20,-0.2 2,-0.3 -0.545 47.1 179.8 -78.0 138.8 19.3 -8.5 -52.1 76 157 A A E - H 0 96D 10 -22,-0.3 -22,-2.9 20,-0.3 2,-0.5 -0.990 31.0-122.9-137.7 145.2 17.8 -7.8 -48.7 77 158 A L E +GH 53 95D 0 18,-2.9 17,-2.7 -2,-0.3 18,-1.8 -0.783 45.2 161.9 -81.2 124.3 16.2 -9.8 -45.9 78 159 A M E -GH 52 93D 20 -26,-2.3 -26,-2.0 -2,-0.5 2,-0.3 -0.882 21.1-148.4-135.2 171.5 12.7 -8.5 -45.3 79 160 A S E -GH 51 92D 0 13,-1.8 13,-3.0 -2,-0.3 -28,-0.2 -0.978 10.6-175.4-142.9 156.1 9.6 -9.8 -43.6 80 161 A V E -G 50 0D 0 -30,-2.2 -30,-2.6 -2,-0.3 3,-0.1 -0.922 46.5 -77.4-137.2 164.5 5.8 -9.7 -43.7 81 162 A P E > -G 49 0D 42 0, 0.0 3,-2.3 0, 0.0 -32,-0.2 -0.342 69.5 -80.1 -59.4 147.8 3.0 -11.1 -41.5 82 163 A L T 3 S+ 0 0 49 -34,-1.9 3,-0.1 1,-0.3 -34,-0.1 -0.254 118.9 20.2 -53.2 125.9 2.5 -14.8 -42.0 83 164 A G T 3 S+ 0 0 28 1,-0.4 -1,-0.3 -3,-0.1 2,-0.1 0.177 94.6 119.9 100.9 -17.7 0.4 -15.4 -45.1 84 164AA S S < S- 0 0 27 -3,-2.3 -1,-0.4 1,-0.1 -60,-0.1 -0.487 70.5-107.6 -77.6 149.5 1.0 -12.0 -46.8 85 165 A S - 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