==== 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 3TIB . 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) . 45740.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 933 60.1 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 . 546 35.2 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 . 38 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 . 137 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 93 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 1.7 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 . 7 0 4 12 12 26 8 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 0 153 0, 0.0 2,-0.2 0, 0.0 105,-0.0 0.000 360.0 360.0 360.0 129.6 33.5 -9.3 27.5 2 83 A E - 0 0 171 1,-0.1 2,-0.1 103,-0.1 152,-0.1 -0.603 360.0 -91.8-104.4 161.5 35.9 -12.2 26.6 3 84 A Y - 0 0 54 -2,-0.2 102,-0.3 1,-0.1 2,-0.2 -0.404 45.9-108.8 -65.5 146.0 36.6 -14.2 23.5 4 85 A R + 0 0 20 100,-2.4 149,-2.9 1,-0.1 150,-0.5 -0.547 34.2 176.1 -73.2 141.4 34.6 -17.3 22.9 5 86 A N - 0 0 59 147,-0.2 -1,-0.1 -2,-0.2 3,-0.1 0.558 26.2-147.4-115.7 -20.0 36.5 -20.6 23.4 6 87 A W + 0 0 10 1,-0.2 2,-1.6 196,-0.1 197,-0.6 0.790 42.0 155.1 54.6 28.6 33.6 -23.1 22.9 7 88 A S + 0 0 67 195,-0.1 -1,-0.2 197,-0.1 195,-0.0 -0.393 30.8 100.6 -90.2 59.7 35.5 -25.3 25.4 8 89 A K S S- 0 0 66 -2,-1.6 195,-0.2 -3,-0.1 328,-0.2 -0.948 79.9 -92.9-132.9 156.6 32.5 -27.2 26.6 9 90 A P - 0 0 93 0, 0.0 328,-2.6 0, 0.0 2,-0.2 -0.342 48.2 -99.5 -65.4 151.5 31.3 -30.7 25.8 10 91 A Q B -a 337 0A 33 326,-0.2 328,-0.2 1,-0.1 192,-0.0 -0.513 45.1-101.8 -69.6 137.2 28.7 -31.1 23.0 11 92 A a - 0 0 20 326,-2.7 2,-0.6 -2,-0.2 -1,-0.1 -0.335 30.9-119.8 -58.7 137.8 25.1 -31.5 24.3 12 93 A Q - 0 0 125 -3,-0.1 2,-0.3 355,-0.1 -1,-0.1 -0.736 41.0-164.6 -77.5 122.7 23.8 -35.1 24.2 13 94 A I - 0 0 13 -2,-0.6 356,-0.3 1,-0.1 3,-0.1 -0.851 34.6-168.9-119.9 150.6 20.8 -34.9 22.0 14 95 A T S S- 0 0 55 354,-3.0 2,-0.3 -2,-0.3 355,-0.2 0.355 74.7 -60.2-108.0 -0.8 17.8 -37.2 21.2 15 96 A G E S-B 368 0A 0 353,-0.8 353,-2.3 281,-0.1 2,-0.3 -0.985 70.8 -57.0 149.7-156.2 16.7 -35.2 18.2 16 97 A F E -B 367 0A 0 -2,-0.3 351,-0.2 351,-0.3 324,-0.1 -0.933 32.8-152.9-131.8 148.9 15.6 -31.6 17.5 17 98 A A E -B 366 0A 0 349,-2.8 349,-2.4 -2,-0.3 1280,-0.1 -0.898 36.3 -90.2-120.7 148.8 12.8 -29.3 18.7 18 99 A P E +B 365 0A 3 0, 0.0 347,-0.2 0, 0.0 1261,-0.1 -0.286 49.4 160.9 -56.7 136.9 11.0 -26.4 17.0 19 100 A F E - 0 0 11 345,-2.4 2,-0.3 1,-0.4 346,-0.2 0.665 52.6 -8.3-128.4 -42.4 12.8 -23.1 17.6 20 101 A S E -B 364 0A 3 344,-1.9 344,-3.0 1241,-0.2 -1,-0.4 -0.996 40.6-177.5-162.0 158.8 11.8 -20.5 15.0 21 102 A K E -B 363 0A 0 -2,-0.3 342,-0.2 342,-0.2 1240,-0.1 -0.921 9.8-163.4-160.9 133.1 9.9 -19.7 11.8 22 103 A D - 0 0 1 340,-1.6 341,-0.1 -2,-0.3 5,-0.1 0.638 17.3-149.6-103.6 -11.7 9.7 -16.3 9.9 23 104 A N > + 0 0 0 339,-0.5 4,-2.0 1,-0.1 5,-0.2 0.781 35.3 160.7 55.2 30.2 6.8 -16.8 7.5 24 105 A S H > + 0 0 3 1,-0.2 4,-1.5 2,-0.2 337,-0.1 0.871 65.3 45.5 -53.5 -49.8 8.4 -14.4 5.0 25 106 A I H > S+ 0 0 1 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.910 111.6 51.1 -67.5 -43.9 6.6 -15.4 1.9 26 107 A R H >4 S+ 0 0 20 353,-0.3 3,-0.8 1,-0.2 1199,-0.3 0.900 112.9 47.7 -57.0 -41.4 3.1 -15.5 3.4 27 108 A L H >< S+ 0 0 0 -4,-2.0 3,-1.8 1,-0.2 -1,-0.2 0.787 100.2 66.9 -70.3 -28.4 3.8 -12.0 4.8 28 109 A S H >< S+ 0 0 1 -4,-1.5 3,-0.6 1,-0.3 -1,-0.2 0.692 88.9 66.4 -67.2 -20.0 5.0 -10.8 1.4 29 110 A A T << S+ 0 0 18 -3,-0.8 1200,-0.4 -4,-0.7 -1,-0.3 0.468 117.5 23.9 -79.9 -2.3 1.5 -11.2 0.0 30 111 A G T < S+ 0 0 8 -3,-1.8 2,-0.2 1,-0.2 -1,-0.2 -0.189 124.3 25.9-158.0 54.4 0.4 -8.4 2.4 31 112 A G S < S- 0 0 7 -3,-0.6 2,-0.9 2,-0.1 29,-0.3 -0.882 89.3 -75.4 163.3 166.6 3.4 -6.2 3.3 32 113 A D + 0 0 41 -2,-0.2 56,-0.5 27,-0.1 2,-0.4 -0.783 57.2 164.0 -93.6 107.1 6.8 -5.0 2.1 33 114 A I B -E 87 0B 1 -2,-0.9 26,-2.0 -5,-0.2 54,-0.2 -0.954 38.5-104.3-127.7 139.8 9.3 -7.8 2.6 34 115 A W E -F 58 0C 2 52,-2.9 2,-0.5 -2,-0.4 24,-0.3 -0.285 26.1-126.3 -60.3 139.2 12.8 -8.3 1.2 35 116 A V E + 0 0 0 22,-2.8 20,-1.4 324,-0.1 22,-0.3 -0.784 48.7 162.7 -78.5 129.4 13.3 -10.8 -1.6 36 117 A T E -F 54 0C 2 -2,-0.5 2,-0.3 18,-0.2 18,-0.2 -0.859 27.0-179.7-140.0 171.9 16.1 -13.1 -0.4 37 118 A R E +F 53 0C 25 16,-1.2 16,-2.3 -2,-0.3 323,-0.1 -0.935 62.4 44.7-161.7 172.3 18.0 -16.4 -0.7 38 119 A E E S+ 0 0 10 -2,-0.3 -1,-0.1 14,-0.2 2,-0.1 0.950 72.0 179.8 54.8 57.5 20.9 -18.2 1.0 39 120 A P E + 0 0 3 0, 0.0 2,-0.3 0, 0.0 13,-0.3 -0.365 6.8 171.3 -79.6 164.5 19.8 -17.5 4.6 40 121 A Y E -F 51 0C 2 11,-1.8 11,-3.3 107,-0.1 2,-0.4 -0.964 23.5-125.3-160.1 174.8 21.6 -18.6 7.8 41 122 A V E +F 50 0C 0 -2,-0.3 107,-0.4 9,-0.2 2,-0.3 -0.968 24.4 167.1-128.1 140.8 21.6 -18.1 11.5 42 123 A S E -F 49 0C 0 7,-2.0 7,-2.5 -2,-0.4 2,-0.4 -0.983 17.9-147.0-148.6 151.4 24.4 -17.1 14.0 43 124 A b E -F 48 0C 4 -2,-0.3 60,-0.3 287,-0.3 5,-0.2 -0.924 5.9-147.0-123.3 141.1 24.3 -16.0 17.6 44 125 A D - 0 0 28 3,-2.3 62,-0.0 -2,-0.4 60,-0.0 -0.442 55.1 -84.1 -85.9 176.6 26.2 -13.7 19.8 45 126 A P S S+ 0 0 69 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 0.730 128.7 36.0 -59.0 -16.8 26.6 -14.7 23.4 46 127 A G S S+ 0 0 34 1,-0.3 2,-0.3 1249,-0.0 -3,-0.0 0.878 121.4 1.4-100.0 -50.7 23.2 -13.2 24.1 47 128 A K - 0 0 95 -5,-0.0 -3,-2.3 1249,-0.0 -1,-0.3 -0.928 63.7-105.9-145.3 164.5 20.8 -13.7 21.2 48 129 A b E -F 43 0C 11 -2,-0.3 34,-2.3 -5,-0.2 2,-0.4 -0.626 25.2-163.9 -94.4 149.8 20.3 -15.2 17.7 49 130 A Y E -FG 42 81C 44 -7,-2.5 -7,-2.0 32,-0.3 2,-0.4 -0.977 12.3-139.4-129.3 142.4 20.2 -13.4 14.4 50 131 A Q E -FG 41 80C 1 30,-2.0 30,-2.2 -2,-0.4 2,-0.3 -0.829 21.5-167.9 -98.9 143.6 19.0 -14.5 11.0 51 132 A F E +FG 40 79C 0 -11,-3.3 -11,-1.8 -2,-0.4 2,-0.3 -0.856 11.5 163.2-122.5 160.2 21.0 -13.5 7.9 52 133 A A E - G 0 78C 0 26,-1.3 26,-3.5 -2,-0.3 2,-0.8 -0.959 40.8-105.0-167.3 161.3 20.2 -13.6 4.2 53 134 A L E -FG 37 77C 0 -16,-2.3 -16,-1.2 -2,-0.3 24,-0.2 -0.848 39.1-148.1 -93.0 110.6 21.3 -12.3 0.9 54 135 A G E -F 36 0C 0 22,-2.8 -18,-0.2 -2,-0.8 22,-0.2 -0.160 12.4-140.5 -65.7 168.1 18.9 -9.6 -0.3 55 136 A Q E - 0 0 4 -20,-1.4 20,-0.2 2,-0.5 19,-0.1 0.089 49.4-104.4-115.4 17.8 18.1 -9.1 -4.0 56 137 A G E S+ 0 0 0 -21,-0.2 2,-0.3 1,-0.2 19,-0.1 0.802 94.5 73.0 64.9 30.8 18.0 -5.3 -3.5 57 138 A T E S- 0 0 0 -22,-0.3 -22,-2.8 748,-0.1 -2,-0.5 -0.985 76.8-115.4-163.8 157.8 14.2 -5.3 -3.8 58 139 A T E -F 34 0C 0 746,-0.3 -24,-0.2 -2,-0.3 3,-0.2 -0.474 36.1-112.4 -90.4 174.6 11.0 -6.3 -1.9 59 140 A L S S+ 0 0 1 -26,-2.0 2,-2.0 1,-0.2 5,-0.2 0.926 109.6 57.3 -81.0 -47.1 8.7 -9.0 -3.3 60 141 A D S S+ 0 0 86 -29,-0.3 2,-0.3 -27,-0.2 -1,-0.2 -0.556 93.6 97.6 -82.3 76.4 5.6 -7.0 -4.3 61 142 A N S > S- 0 0 10 -2,-2.0 3,-2.6 -3,-0.2 4,-0.2 -0.946 82.8-122.7-168.2 130.3 7.8 -4.9 -6.6 62 143 A K G > S+ 0 0 133 745,-0.4 3,-1.4 -2,-0.3 1102,-0.1 0.758 110.1 68.2 -58.9 -22.4 8.5 -5.0 -10.3 63 144 A H G 3 S+ 0 0 12 1,-0.2 -1,-0.3 741,-0.2 -4,-0.1 0.597 80.8 76.2 -71.9 -9.5 12.2 -5.4 -9.5 64 145 A S G X S+ 0 0 3 -3,-2.6 3,-1.2 -5,-0.2 294,-0.3 0.645 70.6 115.0 -74.3 -12.3 11.5 -8.8 -8.0 65 146 A N T < S+ 0 0 76 -3,-1.4 292,-0.2 1,-0.3 323,-0.0 -0.359 84.7 2.7 -60.9 128.7 11.2 -10.1 -11.6 66 147 A D T > S+ 0 0 87 290,-2.0 3,-0.8 1,-0.1 -1,-0.3 0.848 77.4 146.9 65.9 37.6 14.0 -12.6 -12.5 67 148 A T T < + 0 0 7 -3,-1.2 290,-0.1 289,-0.5 -1,-0.1 0.294 44.1 98.2 -85.8 10.5 15.6 -12.7 -9.1 68 149 A V T 3 + 0 0 52 288,-0.3 -1,-0.2 2,-0.0 289,-0.1 0.772 60.1 104.9 -64.9 -23.7 16.4 -16.4 -9.7 69 150 A H < - 0 0 103 -3,-0.8 3,-0.1 1,-0.1 289,-0.1 -0.309 66.4-146.1 -65.5 141.2 19.9 -15.1 -10.6 70 151 A D S S+ 0 0 80 1,-0.2 2,-0.5 -2,-0.0 -1,-0.1 0.786 74.9 41.0 -79.4 -32.4 22.7 -15.7 -8.1 71 152 A R + 0 0 80 43,-0.0 -1,-0.2 3,-0.0 46,-0.1 -0.927 56.8 140.0-136.6 109.7 24.9 -12.6 -8.5 72 153 A I > - 0 0 46 -2,-0.5 3,-1.4 -3,-0.1 24,-0.1 -0.946 56.3-111.4-135.7 161.3 24.1 -9.0 -9.1 73 154 A P T 3 S+ 0 0 40 0, 0.0 -17,-0.1 0, 0.0 23,-0.1 0.686 111.0 63.3 -63.8 -18.1 25.7 -5.8 -7.7 74 155 A H T 3 S+ 0 0 18 -19,-0.1 2,-0.2 21,-0.1 -18,-0.2 0.497 72.3 112.4 -92.8 -3.6 22.6 -5.0 -5.6 75 156 A R < + 0 0 2 -3,-1.4 21,-1.4 -20,-0.2 2,-0.3 -0.486 44.1 177.1 -69.4 136.5 22.7 -8.1 -3.4 76 157 A T E - H 0 95C 0 19,-0.3 -22,-2.8 -22,-0.2 2,-0.6 -0.965 35.5-102.6-138.0 154.9 23.5 -7.2 0.2 77 158 A L E -GH 53 94C 0 17,-2.7 16,-3.2 -2,-0.3 17,-0.6 -0.703 37.3-154.5 -81.0 121.5 23.8 -9.1 3.5 78 159 A L E -GH 52 92C 0 -26,-3.5 -26,-1.3 -2,-0.6 2,-0.4 -0.736 9.8-169.6 -96.3 145.6 20.7 -8.6 5.6 79 160 A M E +GH 51 91C 14 12,-1.5 12,-0.8 -2,-0.3 2,-0.3 -0.945 15.4 151.3-143.1 117.8 20.7 -9.0 9.4 80 161 A N E -G 50 0C 18 -30,-2.2 -30,-2.0 -2,-0.4 2,-0.1 -0.892 52.9 -85.9-131.0 163.8 17.8 -9.1 11.9 81 162 A E E > -G 49 0C 74 -2,-0.3 3,-2.3 -32,-0.3 -32,-0.3 -0.501 67.2 -85.8 -62.4 142.2 17.1 -10.7 15.3 82 163 A L T 3 S+ 0 0 13 -34,-2.3 -1,-0.1 1,-0.3 -34,-0.1 -0.290 117.8 25.8 -54.7 127.9 15.9 -14.2 14.7 83 164 A G T 3 S+ 0 0 0 1,-0.3 1176,-2.3 1175,-0.1 -1,-0.3 0.309 89.8 114.4 98.7 -10.0 12.2 -14.2 14.1 84 165 A V < - 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