==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 03-JUN-11 3SAN . COMPND 2 MOLECULE: NEURAMINIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: INFLUENZA A VIRUS; . AUTHOR M.Y.WANG,J.X.QI,Y.LIU,C.J.VAVRICKA,Y.WU,Q.LI,G.F.GAO . 788 2 16 16 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29050.0 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 . 53 6.7 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 0 149 0, 0.0 2,-0.3 0, 0.0 106,-0.1 0.000 360.0 360.0 360.0 120.3 -8.7 8.6 21.9 2 83 A E - 0 0 166 104,-0.3 2,-0.1 105,-0.0 153,-0.1 -0.906 360.0 -90.5-129.1 159.3 -11.7 10.6 20.8 3 84 A F - 0 0 55 -2,-0.3 2,-0.3 103,-0.1 103,-0.3 -0.422 42.8-114.3 -66.9 141.3 -14.2 12.8 22.6 4 85 A L - 0 0 17 101,-2.2 150,-1.4 1,-0.2 151,-0.7 -0.626 16.4-150.0 -71.0 130.8 -17.3 11.1 24.0 5 86 A N + 0 0 93 -2,-0.3 149,-0.8 148,-0.2 -1,-0.2 0.986 20.7 177.7 -62.1 -59.7 -20.4 12.3 22.2 6 87 A N + 0 0 14 147,-0.2 199,-0.4 1,-0.1 -1,-0.1 0.808 40.1 120.4 58.7 32.0 -22.6 11.8 25.2 7 88 A T + 0 0 48 197,-0.1 -1,-0.1 198,-0.1 3,-0.1 0.295 39.7 115.2-106.4 6.0 -25.6 13.2 23.2 8 89 A E S S- 0 0 42 196,-0.2 196,-2.1 1,-0.1 197,-0.5 -0.251 75.8 -93.1 -70.8 161.2 -27.7 10.1 23.5 9 90 A P - 0 0 55 0, 0.0 333,-2.5 0, 0.0 2,-0.3 -0.416 44.5-102.3 -68.5 153.9 -31.0 10.0 25.4 10 91 A L B -a 342 0A 11 331,-0.2 333,-0.2 1,-0.1 193,-0.1 -0.592 44.3-107.0 -70.9 137.9 -30.9 9.0 29.0 11 92 A a - 0 0 3 331,-3.1 2,-0.5 -2,-0.3 -1,-0.1 -0.348 22.6-125.5 -62.2 144.1 -32.1 5.4 29.5 12 93 A N - 0 0 119 265,-0.1 2,-0.3 -3,-0.0 265,-0.1 -0.830 36.5-170.4 -84.1 129.2 -35.5 4.7 31.0 13 94 A V - 0 0 7 -2,-0.5 361,-0.2 1,-0.1 3,-0.1 -0.916 28.7-162.1-127.3 152.9 -35.0 2.4 33.9 14 95 A S S S+ 0 0 44 359,-2.3 2,-0.3 -2,-0.3 363,-0.3 0.450 75.5 6.2-110.3 -5.6 -37.3 0.4 36.2 15 96 A G E -B 373 0B 4 358,-1.3 358,-2.5 361,-0.2 2,-0.4 -0.981 64.4-119.1-166.4 169.9 -35.0 -0.3 39.1 16 97 A F E -B 372 0B 3 361,-0.3 2,-0.4 -2,-0.3 356,-0.2 -0.987 21.4-160.4-128.5 124.9 -31.6 0.3 40.6 17 98 A A E -B 371 0B 30 354,-2.8 354,-2.6 -2,-0.4 2,-0.2 -0.823 28.6-107.4-105.1 140.0 -29.0 -2.4 41.3 18 99 A I E +B 370 0B 60 -2,-0.4 352,-0.3 352,-0.2 3,-0.1 -0.446 35.5 175.6 -69.4 134.8 -26.1 -2.0 43.7 19 100 A V E - 0 0 75 350,-3.5 2,-0.3 1,-0.4 351,-0.2 0.743 59.0 -5.8-108.1 -39.2 -22.8 -1.7 41.9 20 101 A S E -B 369 0B 17 349,-1.4 349,-2.2 64,-0.0 -1,-0.4 -0.992 41.1-167.1-156.2 161.4 -20.3 -1.0 44.7 21 102 A K E -B 368 0B 43 -2,-0.3 347,-0.2 347,-0.2 64,-0.1 -0.913 9.3-162.6-150.2 124.8 -19.8 -0.4 48.4 22 103 A D - 0 0 7 345,-1.5 5,-0.1 -2,-0.3 346,-0.1 0.719 10.5-156.2 -89.0 -19.3 -16.4 0.8 49.7 23 104 A N > + 0 0 52 344,-0.5 4,-2.4 1,-0.1 5,-0.2 0.807 33.9 159.1 51.0 33.2 -16.7 -0.0 53.4 24 105 A G H > + 0 0 1 1,-0.2 4,-2.3 2,-0.2 -1,-0.1 0.813 63.9 45.9 -61.6 -38.2 -14.1 2.7 53.9 25 106 A I H 4 S+ 0 0 2 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.911 111.9 50.8 -76.3 -40.9 -14.8 3.5 57.5 26 107 A R H >4 S+ 0 0 135 358,-0.3 3,-1.1 1,-0.2 4,-0.3 0.945 115.2 44.4 -54.7 -48.9 -14.9 -0.2 58.6 27 108 A I H >X S+ 0 0 79 -4,-2.4 4,-3.1 1,-0.2 3,-1.8 0.908 106.8 60.6 -63.3 -41.8 -11.6 -0.7 56.8 28 109 A G T 3< S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.3 5,-0.2 0.476 79.7 84.7 -69.7 -3.1 -10.2 2.5 58.3 29 110 A S T <4 S- 0 0 53 -3,-1.1 -1,-0.3 -4,-0.5 362,-0.2 0.820 122.8 -2.6 -62.2 -29.8 -10.6 1.2 61.8 30 111 A R T <4 S+ 0 0 233 -3,-1.8 -2,-0.2 -4,-0.3 -3,-0.1 0.606 123.9 75.3-129.7 -39.5 -7.2 -0.5 61.2 31 112 A G S < S- 0 0 30 -4,-3.1 2,-1.0 -5,-0.2 28,-0.1 -0.140 91.7 -96.0 -73.8 174.4 -6.2 0.3 57.6 32 113 A H + 0 0 97 26,-0.1 56,-2.7 -3,-0.0 2,-0.4 -0.796 60.4 156.9-100.4 96.1 -4.8 3.6 56.4 33 114 A V B -E 87 0C 2 -2,-1.0 26,-3.0 54,-0.3 54,-0.3 -0.962 40.6-111.7-128.3 134.3 -7.9 5.4 55.0 34 115 A F E -F 58 0D 32 52,-2.6 2,-0.4 -2,-0.4 24,-0.3 -0.326 23.9-121.0 -63.1 141.6 -8.5 9.1 54.5 35 116 A V E + 0 0 0 22,-2.7 20,-1.9 329,-0.1 22,-0.4 -0.741 54.7 162.1 -69.5 130.7 -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 -0.819 29.4-175.5-138.2 174.6 -13.3 12.3 53.8 37 118 A R E +F 53 0D 23 16,-1.3 16,-2.0 -2,-0.3 328,-0.1 -0.913 63.5 46.7-158.5 178.9 -16.7 13.7 52.9 38 119 A E E + 0 0 8 -2,-0.3 2,-0.1 14,-0.2 -1,-0.1 0.928 68.9 179.8 54.0 53.3 -18.5 14.7 49.7 39 120 A P E + 0 0 2 0, 0.0 2,-0.3 0, 0.0 13,-0.3 -0.437 2.9 170.7 -74.4 158.1 -17.6 11.6 47.7 40 121 A F E -F 51 0D 2 11,-2.4 11,-3.4 -2,-0.1 2,-0.4 -0.974 25.6-125.2-159.2 167.5 -18.9 11.2 44.1 41 122 A V E +F 50 0D 1 -2,-0.3 108,-0.5 9,-0.2 2,-0.3 -0.930 22.3 174.8-119.1 140.9 -18.5 9.0 41.1 42 123 A A E -F 49 0D 1 7,-2.0 7,-2.8 -2,-0.4 2,-0.4 -0.990 17.7-141.9-140.2 148.2 -17.6 9.9 37.5 43 124 A b E -F 48 0D 16 -2,-0.3 61,-0.5 288,-0.3 5,-0.3 -0.925 9.2-167.0-117.0 134.9 -17.0 7.7 34.5 44 125 A G - 0 0 2 3,-3.4 63,-0.0 -2,-0.4 65,-0.0 -0.331 52.0 -79.8 -94.4-171.9 -14.5 7.8 31.7 45 126 A P S S+ 0 0 26 0, 0.0 3,-0.1 0, 0.0 62,-0.0 0.776 126.7 14.0 -60.6 -28.6 -14.7 5.7 28.5 46 127 A T S S+ 0 0 122 1,-0.3 2,-0.3 290,-0.0 -3,-0.0 0.425 125.7 37.3-130.7 -5.0 -13.2 2.7 30.2 47 128 A E - 0 0 72 2,-0.0 -3,-3.4 34,-0.0 2,-0.4 -0.995 55.9-144.9-152.8 142.1 -13.3 3.2 33.9 48 129 A b E -F 43 0D 21 -2,-0.3 34,-2.0 -5,-0.3 2,-0.3 -0.901 25.1-165.4-102.6 142.3 -15.5 4.7 36.7 49 130 A R E -FG 42 81D 23 -7,-2.8 -7,-2.0 -2,-0.4 2,-0.6 -0.947 19.5-129.0-127.8 147.8 -13.7 6.3 39.6 50 131 A T E -FG 41 80D 4 30,-2.7 30,-2.2 -2,-0.3 2,-0.3 -0.864 26.2-164.8 -93.3 122.4 -14.8 7.5 43.1 51 132 A F E +FG 40 79D 0 -11,-3.4 -11,-2.4 -2,-0.6 2,-0.3 -0.687 13.1 169.6 -99.4 156.8 -13.7 11.0 43.9 52 133 A F E - G 0 78D 0 26,-2.0 26,-2.2 -13,-0.3 2,-0.7 -0.988 36.9-116.6-162.8 156.2 -13.7 12.5 47.4 53 134 A L E -FG 37 77D 0 -16,-2.0 -16,-1.3 -2,-0.3 24,-0.2 -0.893 35.4-156.5 -98.8 110.1 -12.6 15.5 49.5 54 135 A T E -F 36 0D 3 22,-2.8 22,-0.3 -2,-0.7 -18,-0.2 -0.263 20.6-137.7 -73.1 169.2 -10.1 14.4 52.0 55 136 A Q E - 0 0 18 -20,-1.9 20,-0.2 2,-0.4 -19,-0.1 0.106 49.0-109.6-105.8 16.2 -9.4 16.2 55.3 56 137 A G E S+ 0 0 44 -21,-0.3 2,-0.3 1,-0.2 19,-0.1 0.837 92.1 88.7 59.4 33.9 -5.6 15.6 54.7 57 138 A A E S- 0 0 9 -22,-0.4 -22,-2.7 7,-0.1 -2,-0.4 -0.974 73.5-115.3-155.8 159.8 -5.7 13.2 57.6 58 139 A L E > -F 34 0D 44 -2,-0.3 3,-1.3 -24,-0.3 6,-0.2 -0.732 35.3 -95.9-105.5 151.6 -6.4 9.5 58.3 59 140 A L T 3 S+ 0 0 8 -26,-3.0 -26,-0.2 -2,-0.3 3,-0.1 -0.309 108.8 21.0 -59.0 144.4 -9.1 7.7 60.2 60 141 A N T 3 S+ 0 0 34 1,-0.3 2,-0.3 -28,-0.1 -1,-0.2 0.661 101.1 114.3 66.2 19.2 -8.2 6.8 63.8 61 142 A D S X S- 0 0 63 -3,-1.3 3,-2.2 1,-0.1 -1,-0.3 -0.871 79.2-115.8-115.2 154.9 -5.4 9.5 63.9 62 143 A K G > S+ 0 0 149 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.769 111.8 67.8 -59.5 -25.8 -5.2 12.6 66.0 63 144 A H G 3 S+ 0 0 123 1,-0.3 -1,-0.3 -5,-0.1 -4,-0.1 0.588 84.2 73.0 -72.8 -6.9 -5.4 14.8 62.9 64 145 A S G X S+ 0 0 0 -3,-2.2 3,-1.4 -6,-0.2 299,-0.3 0.552 71.8 118.7 -80.3 -6.8 -9.0 13.5 62.4 65 146 A N T < S+ 0 0 100 -3,-1.7 297,-0.2 1,-0.2 296,-0.0 -0.346 80.8 7.7 -59.5 137.5 -10.0 15.8 65.3 66 147 A N T > S+ 0 0 88 295,-1.9 3,-1.6 1,-0.1 -1,-0.2 0.687 79.2 144.2 64.4 24.0 -12.5 18.5 64.3 67 148 A T T < + 0 0 8 -3,-1.4 295,-0.1 294,-0.5 -1,-0.1 0.416 50.6 86.7 -76.8 4.8 -13.0 17.1 60.8 68 149 A V T 3 + 0 0 55 293,-0.3 -1,-0.3 287,-0.0 294,-0.1 0.777 69.2 105.3 -65.5 -24.5 -16.7 18.1 61.0 69 150 A K < - 0 0 114 -3,-1.6 294,-0.1 1,-0.1 3,-0.1 -0.301 67.7-147.2 -61.4 139.4 -15.3 21.4 59.7 70 151 A D + 0 0 78 1,-0.1 2,-0.4 5,-0.0 -1,-0.1 0.811 69.9 35.3 -81.6 -34.5 -16.0 22.1 56.0 71 152 A R + 0 0 71 3,-0.0 -1,-0.1 -16,-0.0 27,-0.1 -0.971 58.3 137.7-134.0 138.1 -13.1 24.0 54.7 72 153 A S > - 0 0 25 -2,-0.4 3,-0.9 -3,-0.1 44,-0.1 -0.961 59.1-103.7-162.5 167.2 -9.3 24.0 55.4 73 154 A P T 3 S+ 0 0 97 0, 0.0 24,-0.1 0, 0.0 -17,-0.0 0.555 114.3 63.9 -73.9 -6.5 -6.0 24.3 53.5 74 155 A Y T 3 S+ 0 0 166 -19,-0.1 2,-0.2 22,-0.1 -20,-0.1 0.515 75.8 104.6 -97.8 -7.6 -5.5 20.5 54.0 75 156 A R < + 0 0 4 -3,-0.9 22,-1.7 -20,-0.2 2,-0.3 -0.541 46.9 178.7 -78.1 140.2 -8.5 19.2 52.0 76 157 A A E - H 0 96D 11 -22,-0.3 -22,-2.8 20,-0.3 2,-0.5 -0.993 31.6-121.9-139.5 145.5 -7.8 17.7 48.6 77 158 A L E +GH 53 95D 0 18,-2.9 17,-2.7 -2,-0.3 18,-1.9 -0.785 45.0 161.7 -80.0 124.4 -9.8 16.2 45.8 78 159 A M E -GH 52 93D 22 -26,-2.2 -26,-2.0 -2,-0.5 2,-0.3 -0.862 20.6-149.1-134.2 172.8 -8.5 12.6 45.2 79 160 A S E -GH 51 92D 0 13,-1.8 13,-2.9 -2,-0.3 -28,-0.2 -0.979 10.7-174.7-144.2 157.2 -9.8 9.5 43.5 80 161 A V E -G 50 0D 0 -30,-2.2 -30,-2.7 -2,-0.3 3,-0.1 -0.932 46.7 -77.3-137.4 164.0 -9.7 5.7 43.6 81 162 A P E > S-G 49 0D 42 0, 0.0 3,-2.3 0, 0.0 -32,-0.2 -0.344 70.2 -78.9 -59.4 149.1 -11.1 3.0 41.3 82 163 A L T 3 S+ 0 0 49 -34,-2.0 3,-0.1 1,-0.3 -34,-0.1 -0.232 119.0 19.4 -53.8 125.1 -14.9 2.5 41.9 83 164 A G T 3 S+ 0 0 25 1,-0.4 -1,-0.3 -3,-0.1 -62,-0.2 0.182 94.4 120.6 101.2 -17.8 -15.4 0.4 45.0 84 164AA S S < S- 0 0 28 -3,-2.3 -1,-0.4 1,-0.1 -60,-0.1 -0.472 70.1-107.1 -75.7 150.4 -12.0 1.0 46.6 85 165 A S - 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