==== 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 3TIC . 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) . 45115.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 926 59.7 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 . 542 34.9 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 . 124 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 92 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 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 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 . 4 0 4 12 12 24 10 2 8 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 0 151 0, 0.0 2,-0.2 0, 0.0 105,-0.0 0.000 360.0 360.0 360.0 131.4 2.8 -15.4 16.7 2 83 A E - 0 0 163 1,-0.1 152,-0.1 103,-0.1 2,-0.0 -0.588 360.0 -95.1-100.7 157.7 0.5 -18.4 17.4 3 84 A Y - 0 0 51 -2,-0.2 102,-0.3 1,-0.1 2,-0.3 -0.380 44.2-108.4 -64.2 148.2 -0.3 -20.3 20.6 4 85 A R + 0 0 18 100,-2.5 149,-2.7 1,-0.1 150,-0.5 -0.593 36.4 173.2 -75.1 139.2 1.7 -23.4 21.3 5 86 A N - 0 0 52 -2,-0.3 -1,-0.1 147,-0.3 3,-0.1 0.544 29.6-144.7-116.5 -19.0 -0.2 -26.7 21.0 6 87 A W + 0 0 8 1,-0.2 2,-1.6 196,-0.1 197,-0.5 0.799 41.4 158.0 56.7 30.3 2.7 -29.1 21.3 7 88 A S + 0 0 70 195,-0.1 -1,-0.2 197,-0.1 145,-0.0 -0.355 32.4 99.3 -88.1 56.1 0.9 -31.3 18.8 8 89 A K S S- 0 0 67 -2,-1.6 195,-0.2 -3,-0.1 328,-0.2 -0.953 80.3 -95.6-132.1 154.5 3.8 -33.3 17.6 9 90 A P - 0 0 94 0, 0.0 328,-2.4 0, 0.0 2,-0.2 -0.278 48.9 -93.0 -65.4 157.1 4.9 -36.8 18.6 10 91 A Q B -a 337 0A 31 326,-0.2 328,-0.2 1,-0.1 192,-0.0 -0.518 47.2-105.1 -68.3 134.9 7.5 -37.2 21.4 11 92 A a - 0 0 16 326,-2.8 2,-0.5 -2,-0.2 328,-0.1 -0.360 31.4-122.0 -58.5 137.0 11.0 -37.5 20.0 12 93 A Q - 0 0 117 -3,-0.1 2,-0.3 355,-0.1 -1,-0.1 -0.752 39.4-167.6 -82.0 125.0 12.3 -41.1 20.1 13 94 A I - 0 0 15 -2,-0.5 356,-0.3 1,-0.1 3,-0.1 -0.817 35.7-162.9-121.2 158.9 15.5 -41.0 22.1 14 95 A T S S- 0 0 52 354,-2.9 2,-0.3 1,-0.3 355,-0.1 0.324 76.3 -59.1-112.4 -0.6 18.5 -43.3 22.9 15 96 A G E S-B 368 0A 0 353,-0.7 353,-2.2 281,-0.1 -1,-0.3 -0.978 71.7 -58.5 149.8-156.4 19.6 -41.3 26.0 16 97 A F E -B 367 0A 0 -2,-0.3 351,-0.2 351,-0.3 324,-0.1 -0.917 32.6-154.3-129.7 151.6 20.7 -37.7 26.7 17 98 A A E -B 366 0A 0 349,-2.9 349,-2.6 -2,-0.3 502,-0.1 -0.927 37.9 -85.4-124.9 150.0 23.5 -35.4 25.5 18 99 A P E +B 365 0A 3 0, 0.0 347,-0.2 0, 0.0 483,-0.1 -0.215 49.2 161.9 -52.9 134.4 25.2 -32.4 27.2 19 100 A F E - 0 0 11 345,-2.8 2,-0.3 1,-0.4 346,-0.2 0.694 53.7 -11.2-123.8 -46.2 23.3 -29.1 26.7 20 101 A S E -B 364 0A 3 344,-2.1 344,-2.9 463,-0.2 -1,-0.4 -0.991 41.6-179.3-158.6 161.3 24.3 -26.5 29.2 21 102 A K E -B 363 0A 0 -2,-0.3 342,-0.2 460,-0.3 462,-0.1 -0.898 8.8-165.8-164.0 135.5 26.2 -25.7 32.4 22 103 A D - 0 0 1 340,-1.5 5,-0.1 -2,-0.3 341,-0.1 0.631 20.1-146.1-107.8 -14.2 26.6 -22.4 34.3 23 104 A N > + 0 0 0 339,-0.6 4,-2.1 1,-0.1 5,-0.2 0.838 34.6 165.5 56.6 35.6 29.5 -23.0 36.7 24 105 A S H > + 0 0 0 1,-0.2 4,-1.6 2,-0.2 337,-0.1 0.866 66.7 44.0 -53.6 -47.0 27.7 -20.6 39.2 25 106 A I H > S+ 0 0 1 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.901 110.8 51.9 -74.7 -42.1 29.7 -21.5 42.3 26 107 A R H >4 S+ 0 0 20 353,-0.3 3,-0.8 1,-0.2 421,-0.3 0.912 113.7 47.3 -55.0 -42.6 33.2 -21.6 40.8 27 108 A L H >< S+ 0 0 0 -4,-2.1 3,-2.3 1,-0.2 -2,-0.2 0.838 99.6 67.2 -68.2 -33.3 32.4 -18.1 39.4 28 109 A S H >< S+ 0 0 0 -4,-1.6 3,-0.6 1,-0.3 -1,-0.2 0.693 91.3 64.0 -62.6 -19.5 31.1 -16.9 42.8 29 110 A A T << S+ 0 0 18 -3,-0.8 422,-0.4 -4,-0.7 -1,-0.3 0.476 117.7 24.7 -82.4 -4.1 34.6 -17.2 44.1 30 111 A G T < S+ 0 0 6 -3,-2.3 2,-0.3 420,-0.2 -1,-0.2 -0.265 124.9 27.6-155.5 56.0 35.8 -14.5 41.7 31 112 A G S < S- 0 0 5 -3,-0.6 2,-0.8 2,-0.1 29,-0.3 -0.870 89.1 -79.5 160.6 164.5 32.8 -12.4 40.9 32 113 A D + 0 0 36 -2,-0.3 56,-0.5 27,-0.1 2,-0.4 -0.813 56.7 165.3 -97.4 105.9 29.5 -11.1 42.1 33 114 A I - 0 0 0 -2,-0.8 26,-2.1 -5,-0.2 54,-0.2 -0.964 37.7-104.4-128.8 136.4 27.0 -13.9 41.6 34 115 A W E -E 58 0B 0 52,-2.8 2,-0.5 -2,-0.4 24,-0.3 -0.224 26.8-125.3 -56.8 139.7 23.5 -14.4 43.0 35 116 A V E + 0 0 0 22,-2.9 20,-1.8 324,-0.1 22,-0.4 -0.786 48.5 163.3 -80.8 129.6 22.9 -17.0 45.8 36 117 A T E +E 54 0B 1 -2,-0.5 2,-0.3 18,-0.2 18,-0.2 -0.812 27.0 177.5-137.3 172.7 20.1 -19.3 44.5 37 118 A R E +E 53 0B 24 16,-0.9 16,-2.4 -2,-0.2 323,-0.1 -0.910 63.2 47.0-163.3 175.5 18.3 -22.6 44.9 38 119 A E E S+ 0 0 9 -2,-0.3 61,-0.1 14,-0.2 -1,-0.1 0.929 73.6 178.6 54.2 53.0 15.3 -24.3 43.2 39 120 A P E + 0 0 1 0, 0.0 2,-0.3 0, 0.0 13,-0.3 -0.339 6.9 170.5 -78.1 164.2 16.5 -23.6 39.6 40 121 A Y E -E 51 0B 1 11,-2.2 11,-3.4 107,-0.1 2,-0.4 -0.965 24.2-125.7-158.5 176.9 14.8 -24.6 36.4 41 122 A V E +E 50 0B 0 -2,-0.3 107,-0.5 9,-0.2 2,-0.3 -0.975 24.9 165.3-129.5 142.9 14.8 -24.2 32.6 42 123 A S E -E 49 0B 0 7,-1.9 7,-2.6 -2,-0.4 2,-0.4 -0.969 18.2-148.7-153.3 148.0 12.0 -23.2 30.2 43 124 A b E -E 48 0B 5 287,-0.3 60,-0.3 -2,-0.3 5,-0.3 -0.925 7.2-142.9-124.0 141.2 12.2 -22.1 26.6 44 125 A D - 0 0 24 3,-2.4 62,-0.0 -2,-0.4 64,-0.0 -0.335 56.3 -81.0 -81.5 178.8 10.1 -19.7 24.4 45 126 A P S S+ 0 0 65 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.708 129.8 32.4 -59.0 -14.8 9.7 -20.8 20.8 46 127 A G S S+ 0 0 36 1,-0.3 2,-0.3 471,-0.0 -3,-0.0 0.823 122.1 8.3-107.5 -44.3 13.1 -19.4 20.0 47 128 A K - 0 0 89 -5,-0.0 -3,-2.4 471,-0.0 -1,-0.3 -0.950 63.6-112.6-145.9 160.9 15.5 -19.8 23.0 48 129 A b E -E 43 0B 10 -2,-0.3 34,-2.7 -5,-0.3 2,-0.3 -0.675 23.1-161.4 -98.9 149.1 15.9 -21.3 26.4 49 130 A Y E -EF 42 81B 43 -7,-2.6 -7,-1.9 32,-0.3 2,-0.4 -0.948 12.7-136.9-125.8 145.2 16.2 -19.5 29.8 50 131 A Q E -EF 41 80B 1 30,-2.3 30,-2.3 -2,-0.3 2,-0.3 -0.884 23.7-170.2-101.2 137.1 17.4 -20.5 33.2 51 132 A F E +EF 40 79B 0 -11,-3.4 -11,-2.2 -2,-0.4 2,-0.3 -0.844 10.7 162.0-118.6 157.7 15.4 -19.6 36.2 52 133 A A E - F 0 78B 0 26,-1.3 26,-3.3 -2,-0.3 2,-0.8 -0.969 41.4-103.8-165.6 162.2 16.1 -19.8 40.0 53 134 A L E -EF 37 77B 0 -16,-2.4 -16,-0.9 -2,-0.3 24,-0.2 -0.839 38.8-148.4 -92.8 111.2 15.0 -18.4 43.3 54 135 A G E -E 36 0B 0 22,-2.9 -18,-0.2 -2,-0.8 22,-0.2 -0.264 12.7-140.0 -68.7 163.4 17.5 -15.8 44.5 55 136 A Q E - 0 0 4 -20,-1.8 20,-0.2 2,-0.5 -19,-0.1 0.024 51.0-102.7-109.0 22.8 18.1 -15.3 48.2 56 137 A G E S+ 0 0 0 -21,-0.2 2,-0.3 18,-0.2 19,-0.1 0.785 95.5 71.0 64.1 29.5 18.3 -11.5 47.8 57 138 A T E S- 0 0 0 -22,-0.4 -22,-2.9 1137,-0.1 -2,-0.5 -0.987 78.1-112.4-164.5 158.4 22.1 -11.5 47.9 58 139 A T E -E 34 0B 0 -2,-0.3 -24,-0.3 -24,-0.3 3,-0.2 -0.450 36.1-113.6 -88.2 173.3 25.3 -12.5 46.1 59 140 A L S S+ 0 0 1 -26,-2.1 2,-1.9 1,-0.2 5,-0.2 0.934 109.9 57.7 -78.9 -47.1 27.5 -15.2 47.5 60 141 A D S S+ 0 0 78 -29,-0.3 2,-0.3 -27,-0.2 -1,-0.2 -0.581 93.6 95.2 -82.9 78.9 30.6 -13.2 48.4 61 142 A N S > S- 0 0 10 -2,-1.9 3,-2.4 -3,-0.2 4,-0.2 -0.925 83.8-121.3-172.2 131.1 28.4 -11.0 50.7 62 143 A K G > S+ 0 0 132 1134,-0.4 3,-1.6 1,-0.3 1491,-0.1 0.772 110.1 68.9 -59.7 -23.0 27.8 -11.2 54.4 63 144 A H G 3 S+ 0 0 11 1,-0.3 -1,-0.3 1130,-0.2 -4,-0.1 0.583 80.8 76.5 -72.1 -7.9 24.0 -11.5 53.6 64 145 A S G X S+ 0 0 3 -3,-2.4 3,-1.2 -5,-0.2 294,-0.4 0.660 70.0 114.7 -73.2 -15.6 24.8 -15.0 52.2 65 146 A N T < S+ 0 0 78 -3,-1.6 292,-0.2 1,-0.2 323,-0.0 -0.361 85.2 1.9 -60.3 127.2 25.1 -16.2 55.8 66 147 A D T > S+ 0 0 85 290,-2.4 3,-0.8 1,-0.1 -1,-0.2 0.831 77.1 146.5 66.4 38.2 22.3 -18.7 56.7 67 148 A T T < + 0 0 7 -3,-1.2 290,-0.1 289,-0.5 -1,-0.1 0.229 43.9 98.8 -87.3 13.9 20.7 -18.9 53.3 68 149 A V T 3 + 0 0 53 288,-0.3 -1,-0.2 282,-0.0 289,-0.1 0.790 60.5 103.9 -65.7 -24.7 19.9 -22.5 53.9 69 150 A H < - 0 0 105 -3,-0.8 3,-0.1 1,-0.1 289,-0.1 -0.258 67.8-144.5 -66.6 145.8 16.4 -21.3 54.9 70 151 A D S S+ 0 0 80 1,-0.2 2,-0.5 5,-0.0 -1,-0.1 0.826 74.8 41.1 -82.1 -35.1 13.6 -21.8 52.3 71 152 A R + 0 0 84 43,-0.0 -1,-0.2 3,-0.0 46,-0.1 -0.936 55.9 142.6-132.8 112.1 11.4 -18.7 52.7 72 153 A I > - 0 0 46 -2,-0.5 3,-1.6 -3,-0.1 24,-0.1 -0.958 55.3-113.0-135.7 158.7 12.3 -15.1 53.2 73 154 A P T 3 S+ 0 0 40 0, 0.0 -17,-0.1 0, 0.0 23,-0.1 0.642 110.8 63.5 -64.4 -12.7 10.6 -11.9 51.8 74 155 A H T 3 S+ 0 0 16 -19,-0.1 2,-0.3 21,-0.1 -18,-0.2 0.491 71.3 112.5 -97.5 -3.3 13.7 -11.2 49.7 75 156 A R < + 0 0 1 -3,-1.6 21,-2.1 -20,-0.2 2,-0.3 -0.528 44.1 177.0 -70.1 131.1 13.6 -14.2 47.5 76 157 A T E - G 0 95B 0 19,-0.3 -22,-2.9 -2,-0.3 2,-0.5 -0.950 35.1-102.6-133.4 155.0 12.8 -13.3 43.9 77 158 A L E -FG 53 94B 0 17,-2.4 16,-2.8 -2,-0.3 17,-0.6 -0.681 36.7-154.7 -80.5 123.5 12.6 -15.2 40.6 78 159 A L E -FG 52 92B 0 -26,-3.3 -26,-1.3 -2,-0.5 2,-0.3 -0.746 10.5-172.3 -98.8 147.7 15.7 -14.8 38.5 79 160 A M E +FG 51 91B 13 12,-1.4 12,-0.7 -2,-0.3 2,-0.3 -0.921 14.4 152.3-147.4 113.7 15.6 -15.2 34.7 80 161 A N E -F 50 0B 17 -30,-2.3 -30,-2.3 -2,-0.3 3,-0.1 -0.888 54.0 -84.2-126.8 162.8 18.6 -15.2 32.2 81 162 A E E > -F 49 0B 69 -2,-0.3 3,-2.3 -32,-0.3 -32,-0.3 -0.419 68.0 -83.8 -58.2 145.6 19.2 -16.8 28.9 82 163 A L T 3 S+ 0 0 14 -34,-2.7 -1,-0.1 1,-0.3 -34,-0.1 -0.331 119.1 24.7 -57.5 127.2 20.4 -20.4 29.4 83 164 A G T 3 S+ 0 0 0 1,-0.3 398,-1.8 397,-0.1 -1,-0.3 0.286 90.9 113.8 98.6 -10.9 24.1 -20.4 30.1 84 165 A V < - 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