==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 20-AUG-11 3TI6 . 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) . 25378.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 463 59.8 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 . 260 33.6 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 . 48 6.2 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 6 16 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 0 137 0, 0.0 2,-0.4 0, 0.0 106,-0.1 0.000 360.0 360.0 360.0 136.2 -46.0 45.4 27.5 2 83 A V - 0 0 113 104,-0.5 3,-0.1 328,-0.0 2,-0.0 -0.993 360.0-108.8-134.0 140.0 -42.3 46.4 27.7 3 84 A K - 0 0 100 -2,-0.4 103,-0.3 1,-0.1 2,-0.1 -0.343 43.1 -97.5 -67.8 147.1 -39.2 44.5 26.5 4 85 A L - 0 0 4 101,-2.2 150,-1.4 1,-0.1 151,-0.6 -0.408 24.8-150.5 -64.6 135.5 -36.9 43.0 29.1 5 86 A A - 0 0 33 148,-0.2 149,-0.5 149,-0.2 -1,-0.1 0.960 12.8-172.0 -71.5 -53.4 -33.9 45.1 30.0 6 87 A G + 0 0 2 147,-0.2 199,-2.4 1,-0.1 197,-0.2 0.740 48.2 117.2 65.6 25.0 -31.5 42.3 30.9 7 88 A N + 0 0 104 197,-0.2 2,-0.1 198,-0.1 -1,-0.1 0.474 47.7 89.5-103.6 -4.2 -29.0 44.8 32.1 8 89 A S S S- 0 0 21 1,-0.1 196,-2.8 196,-0.1 197,-0.3 -0.438 78.4-104.3 -89.3 167.4 -28.8 43.8 35.8 9 90 A S - 0 0 69 326,-0.3 328,-2.8 194,-0.2 2,-0.1 -0.382 42.0 -84.7 -86.1 165.5 -26.4 41.3 37.3 10 91 A L B -a 337 0A 9 326,-0.2 328,-0.2 261,-0.1 -1,-0.1 -0.452 48.5-109.2 -64.4 140.5 -27.2 37.7 38.5 11 92 A a - 0 0 11 326,-2.6 2,-0.1 -2,-0.1 -1,-0.1 -0.583 33.0-119.1 -68.8 127.1 -28.6 37.5 42.0 12 93 A P - 0 0 85 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.485 37.6-164.9 -62.5 141.6 -26.0 35.9 44.3 13 94 A V - 0 0 16 -2,-0.1 355,-0.2 1,-0.1 3,-0.1 -0.984 29.5-169.1-136.6 145.8 -27.5 32.7 45.8 14 95 A S S S- 0 0 54 353,-2.3 2,-0.3 -2,-0.3 354,-0.2 0.561 75.4 -10.1-105.7 -13.8 -26.5 30.5 48.7 15 96 A G E -B 367 0B 1 352,-1.5 352,-2.5 355,-0.1 2,-0.5 -0.977 68.5 -96.8-172.6 177.5 -28.8 27.6 47.8 16 97 A W E -B 366 0B 2 -2,-0.3 356,-0.5 350,-0.2 2,-0.4 -0.946 22.4-158.2-122.9 124.9 -31.7 26.2 45.7 17 98 A A E -B 365 0B 39 348,-2.7 348,-2.5 -2,-0.5 2,-0.1 -0.828 33.1-105.9-100.3 136.6 -35.4 26.1 46.7 18 99 A I E +B 364 0B 70 -2,-0.4 346,-0.3 346,-0.2 3,-0.1 -0.380 39.3 174.0 -67.5 137.2 -37.6 23.6 44.9 19 100 A Y E - 0 0 105 344,-3.4 2,-0.3 1,-0.4 345,-0.2 0.764 55.0 -1.5-114.7 -42.8 -39.9 25.3 42.4 20 101 A S E -B 363 0B 15 343,-1.6 343,-2.1 63,-0.0 -1,-0.4 -0.992 40.5-177.8-152.6 158.6 -41.8 22.6 40.5 21 102 A K E -B 362 0B 53 -2,-0.3 341,-0.2 341,-0.2 357,-0.0 -0.868 4.6-172.4-155.4 125.9 -42.3 18.9 40.0 22 103 A D - 0 0 7 339,-1.6 63,-0.1 -2,-0.3 5,-0.1 0.684 18.9-149.8 -97.9 -18.8 -44.7 17.5 37.4 23 104 A N > + 0 0 54 338,-0.5 4,-2.3 1,-0.1 5,-0.3 0.829 35.4 162.7 54.4 34.7 -44.7 13.8 38.1 24 105 A S H > + 0 0 2 1,-0.2 4,-2.3 2,-0.2 336,-0.1 0.847 65.2 44.2 -57.3 -45.1 -45.4 13.3 34.4 25 106 A V H > S+ 0 0 0 2,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.901 112.7 51.3 -72.4 -40.7 -44.5 9.6 34.1 26 107 A R H >4 S+ 0 0 139 352,-0.3 3,-0.8 1,-0.2 4,-0.3 0.936 116.3 41.6 -57.1 -47.7 -46.3 8.5 37.3 27 108 A I H >X S+ 0 0 79 -4,-2.3 4,-2.9 1,-0.2 3,-1.6 0.865 105.6 64.0 -70.7 -36.2 -49.5 10.2 36.1 28 109 A G H 3< S+ 0 0 0 -4,-2.3 5,-0.3 1,-0.3 -1,-0.2 0.590 80.3 83.3 -66.3 -11.0 -49.1 9.0 32.5 29 110 A S T << S- 0 0 54 -3,-0.8 -1,-0.3 -4,-0.6 -2,-0.2 0.873 121.1 -0.4 -58.3 -37.3 -49.5 5.5 33.7 30 111 A K T <4 S+ 0 0 188 -3,-1.6 -2,-0.2 -4,-0.3 -1,-0.1 0.681 123.2 75.4-117.7 -42.3 -53.2 6.1 33.6 31 112 A G S < S- 0 0 26 -4,-2.9 2,-1.3 -5,-0.1 28,-0.1 -0.164 91.7 -96.8 -73.9 167.3 -53.7 9.7 32.4 32 113 A D + 0 0 28 26,-0.1 2,-0.4 386,-0.0 57,-0.3 -0.688 61.1 157.9 -88.1 89.9 -53.2 11.0 28.8 33 114 A V - 0 0 2 -2,-1.3 26,-2.8 -5,-0.3 54,-0.2 -0.945 41.0-113.2-120.0 133.5 -49.7 12.3 29.0 34 115 A F E -E 58 0C 4 52,-3.0 2,-0.6 -2,-0.4 24,-0.3 -0.298 23.9-120.1 -60.2 142.0 -47.3 12.9 26.1 35 116 A V E + 0 0 0 22,-2.6 20,-1.5 323,-0.1 22,-0.4 -0.775 54.4 167.0 -72.5 124.0 -44.2 10.9 25.7 36 117 A I E +E 54 0C 2 -2,-0.6 323,-1.3 18,-0.2 2,-0.3 -0.926 27.5 177.8-138.8 163.4 -41.6 13.6 25.8 37 118 A R E +E 53 0C 26 16,-1.6 16,-2.0 -2,-0.3 321,-0.0 -0.933 62.9 44.7-150.7 176.4 -37.9 14.4 26.2 38 119 A E E S+ 0 0 9 -2,-0.3 -1,-0.1 14,-0.2 2,-0.1 0.933 71.2 177.6 53.1 53.0 -35.8 17.5 26.1 39 120 A P E + 0 0 2 0, 0.0 2,-0.3 0, 0.0 13,-0.3 -0.479 2.6 174.6 -78.4 157.8 -38.0 19.5 28.4 40 121 A F E -E 51 0C 1 11,-2.5 11,-3.7 -2,-0.1 2,-0.4 -0.977 24.3-125.0-158.4 159.2 -37.1 23.1 29.4 41 122 A I E +E 50 0C 1 -2,-0.3 108,-0.5 9,-0.2 2,-0.3 -0.833 26.1 169.2-107.3 143.4 -38.5 26.0 31.3 42 123 A S E -E 49 0C 0 7,-2.1 7,-2.9 -2,-0.4 2,-0.3 -0.982 15.8-149.8-149.4 146.0 -38.8 29.6 30.1 43 124 A b E -E 48 0C 12 283,-0.4 61,-0.5 -2,-0.3 5,-0.3 -0.838 6.0-158.7-120.5 152.3 -40.7 32.6 31.6 44 125 A S - 0 0 10 3,-3.4 284,-0.1 -2,-0.3 63,-0.0 -0.501 51.0 -88.0-105.9-176.4 -42.4 35.7 30.4 45 126 A P S S+ 0 0 33 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 0.605 129.5 34.0 -67.3 -6.6 -43.1 38.9 32.5 46 127 A L S S+ 0 0 158 1,-0.3 2,-0.3 0, 0.0 -3,-0.0 0.729 123.1 3.3-117.3 -36.6 -46.3 37.1 33.5 47 128 A E - 0 0 77 2,-0.0 -3,-3.4 34,-0.0 2,-0.4 -0.968 55.2-122.4-151.8 164.1 -45.8 33.3 33.7 48 129 A b E -E 43 0C 9 -2,-0.3 34,-1.9 -5,-0.3 2,-0.3 -0.926 29.6-167.9-111.9 138.7 -43.4 30.4 33.5 49 130 A R E -EF 42 81C 14 -7,-2.9 -7,-2.1 -2,-0.4 2,-0.6 -0.922 20.9-129.7-127.0 150.0 -44.0 27.6 31.0 50 131 A T E -EF 41 80C 3 30,-3.2 30,-2.0 -2,-0.3 2,-0.3 -0.892 25.0-163.9 -96.0 119.7 -42.5 24.1 30.5 51 132 A F E +EF 40 79C 0 -11,-3.7 -11,-2.5 -2,-0.6 2,-0.3 -0.714 16.1 167.9 -96.0 154.9 -41.5 23.5 26.8 52 133 A F E - F 0 78C 1 26,-2.1 26,-2.3 -2,-0.3 2,-0.7 -0.990 38.5-116.5-163.5 155.4 -40.9 20.0 25.6 53 134 A L E -EF 37 77C 0 -16,-2.0 -16,-1.6 -2,-0.3 24,-0.2 -0.887 34.8-157.0 -99.6 109.0 -40.4 17.8 22.5 54 135 A T E -E 36 0C 0 22,-2.8 22,-0.4 -2,-0.7 -18,-0.2 -0.275 19.4-139.1 -73.7 167.9 -43.3 15.3 22.2 55 136 A Q E - 0 0 11 -20,-1.5 20,-0.2 2,-0.4 -19,-0.1 0.082 49.9-107.2-108.6 17.7 -43.0 12.1 20.3 56 137 A G E S+ 0 0 1 -21,-0.3 2,-0.3 1,-0.2 19,-0.1 0.828 92.4 88.6 60.0 32.9 -46.5 12.6 18.9 57 138 A A E S- 0 0 0 -22,-0.4 -22,-2.6 358,-0.1 -2,-0.4 -0.963 72.2-115.9-152.9 165.1 -47.7 9.8 21.2 58 139 A L E > -E 34 0C 0 -2,-0.3 3,-1.2 356,-0.3 -24,-0.2 -0.772 36.6 -96.5-107.9 152.9 -49.0 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 -0.337 108.0 21.2 -61.6 145.2 -47.5 7.1 27.6 60 141 A N T 3 S+ 0 0 24 1,-0.3 2,-0.3 -28,-0.1 -1,-0.2 0.703 101.2 112.4 65.4 22.3 -48.8 3.5 27.9 61 142 A D S X S- 0 0 13 -3,-1.2 3,-2.2 1,-0.1 -1,-0.3 -0.914 79.6-115.9-120.3 153.6 -49.9 3.5 24.3 62 143 A K G > S+ 0 0 54 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.760 110.4 68.7 -59.9 -25.5 -48.4 1.4 21.4 63 144 A H G 3 S+ 0 0 14 1,-0.3 -1,-0.3 351,-0.2 -4,-0.1 0.571 83.8 72.2 -73.4 -6.2 -47.3 4.5 19.6 64 145 A S G X S+ 0 0 0 -3,-2.2 3,-1.5 -6,-0.2 293,-0.3 0.515 73.5 121.5 -79.7 -5.8 -44.7 5.1 22.4 65 146 A N T < S+ 0 0 104 -3,-1.8 291,-0.2 1,-0.2 290,-0.0 -0.367 78.1 8.2 -60.7 129.7 -42.9 2.1 20.9 66 147 A G T > S+ 0 0 39 289,-2.2 3,-2.0 1,-0.1 -1,-0.2 0.657 77.5 146.3 77.2 18.8 -39.3 3.0 19.8 67 148 A T T < + 0 0 9 -3,-1.5 289,-0.1 288,-0.6 -2,-0.1 0.359 51.7 86.5 -76.4 8.8 -39.3 6.5 21.3 68 149 A I T 3 + 0 0 88 287,-0.3 -1,-0.3 282,-0.0 2,-0.1 0.725 68.8 105.5 -69.5 -21.4 -35.6 6.1 22.1 69 150 A K < - 0 0 126 -3,-2.0 3,-0.1 1,-0.1 288,-0.1 -0.383 64.0-154.6 -63.0 132.9 -35.3 7.5 18.5 70 151 A D + 0 0 82 1,-0.2 2,-0.4 -2,-0.1 -1,-0.1 0.880 67.7 37.9 -81.3 -42.3 -34.3 11.1 18.5 71 152 A R + 0 0 68 3,-0.0 -1,-0.2 44,-0.0 47,-0.1 -0.947 61.6 137.3-125.5 132.3 -35.6 12.5 15.2 72 153 A S > - 0 0 10 -2,-0.4 3,-0.8 -3,-0.1 44,-0.1 -0.967 59.6-106.4-159.3 164.6 -38.8 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 0.543 113.7 63.5 -73.0 -6.4 -41.5 13.9 11.5 74 155 A Y T 3 S+ 0 0 46 -19,-0.1 2,-0.2 22,-0.1 -20,-0.1 0.628 75.0 104.9 -95.2 -16.4 -43.9 13.3 14.4 75 156 A R < - 0 0 2 -3,-0.8 22,-1.4 -20,-0.2 2,-0.3 -0.451 48.4-178.4 -70.8 134.9 -42.0 15.2 17.1 76 157 A T E - G 0 96C 3 -22,-0.4 -22,-2.8 20,-0.3 2,-0.5 -0.985 28.7-123.8-135.0 145.6 -43.4 18.6 18.0 77 158 A L E +FG 53 95C 0 18,-3.0 17,-2.4 -2,-0.3 18,-1.9 -0.784 43.1 161.1 -84.2 124.6 -42.5 21.4 20.4 78 159 A M E -FG 52 93C 9 -26,-2.3 -26,-2.1 -2,-0.5 2,-0.3 -0.866 20.3-152.3-135.3 170.8 -45.3 22.2 22.8 79 160 A S E +FG 51 92C 0 13,-2.1 13,-3.0 -2,-0.3 -28,-0.2 -0.984 10.9 178.7-145.3 156.3 -45.7 24.0 26.1 80 161 A C E -F 50 0C 1 -30,-2.0 -30,-3.2 -2,-0.3 11,-0.1 -0.944 47.3 -70.3-146.5 166.4 -47.8 24.0 29.3 81 162 A P E > -F 49 0C 36 0, 0.0 3,-1.7 0, 0.0 -32,-0.2 -0.312 68.4 -88.3 -57.7 146.0 -47.8 25.9 32.6 82 163 A I T 3 S+ 0 0 39 -34,-1.9 3,-0.1 1,-0.2 -34,-0.1 -0.266 111.4 20.7 -59.9 137.0 -44.9 25.0 34.8 83 164 A G T 3 S+ 0 0 26 1,-0.3 2,-0.2 -3,-0.1 -1,-0.2 0.241 97.6 111.9 91.7 -14.1 -45.5 22.0 37.1 84 165 A E S < S- 0 0 86 -3,-1.7 -1,-0.3 1,-0.1 -62,-0.1 -0.641 75.6-103.1 -90.6 150.8 -48.4 20.6 35.0 85 166 A V - 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