==== 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 3TI4 . 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) . 25126.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 452 58.4 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 . 54 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 2.3 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 0 135 0, 0.0 2,-0.4 0, 0.0 106,-0.1 0.000 360.0 360.0 360.0 139.3 46.3 45.2 -27.3 2 83 A V - 0 0 115 104,-0.5 3,-0.1 328,-0.0 153,-0.1 -0.993 360.0-103.6-133.9 142.0 42.6 46.2 -27.6 3 84 A K - 0 0 99 -2,-0.4 103,-0.3 1,-0.1 2,-0.3 -0.277 42.3-106.3 -55.4 140.5 39.3 44.6 -26.4 4 85 A L - 0 0 5 101,-2.4 150,-1.4 1,-0.1 151,-0.6 -0.549 24.7-148.0 -65.0 132.2 37.2 42.8 -29.0 5 86 A A - 0 0 36 -2,-0.3 149,-0.4 148,-0.2 -1,-0.1 0.945 13.2-169.7 -70.5 -49.5 34.2 45.0 -29.8 6 87 A G + 0 0 2 147,-0.2 199,-2.3 1,-0.1 197,-0.2 0.709 50.1 115.1 66.9 22.4 31.8 42.2 -30.6 7 88 A N + 0 0 102 197,-0.2 2,-0.1 198,-0.1 -1,-0.1 0.533 46.6 88.7-104.5 -8.0 29.3 44.7 -31.9 8 89 A S S S- 0 0 23 1,-0.1 196,-2.8 196,-0.1 197,-0.4 -0.404 81.6 -99.3 -83.5 167.0 29.1 43.8 -35.6 9 90 A S - 0 0 63 326,-0.4 328,-2.5 194,-0.2 2,-0.2 -0.427 41.3 -88.5 -85.3 160.4 26.7 41.2 -37.0 10 91 A L B -a 337 0A 5 326,-0.2 328,-0.2 261,-0.1 -1,-0.1 -0.489 50.1-110.3 -63.3 130.7 27.4 37.6 -37.8 11 92 A a - 0 0 10 326,-2.9 2,-0.2 -2,-0.2 -1,-0.1 -0.482 28.8-125.3 -64.0 125.9 28.6 37.3 -41.4 12 93 A P - 0 0 82 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.539 34.9-169.0 -67.3 142.8 26.0 35.6 -43.6 13 94 A V - 0 0 16 -2,-0.2 355,-0.2 1,-0.1 3,-0.1 -0.975 29.7-161.6-138.7 150.8 27.5 32.6 -45.4 14 95 A S S S- 0 0 55 353,-2.0 2,-0.3 -2,-0.3 354,-0.2 0.530 75.8 -0.7-105.9 -10.4 26.5 30.3 -48.2 15 96 A G E -B 367 0B 0 352,-1.5 352,-2.4 355,-0.1 2,-0.5 -0.978 68.1-103.3-170.3 173.8 29.0 27.5 -47.6 16 97 A W E -B 366 0B 3 -2,-0.3 356,-0.5 350,-0.2 2,-0.4 -0.954 21.6-159.1-124.3 122.0 31.8 26.1 -45.5 17 98 A A E -B 365 0B 38 348,-2.8 348,-2.5 -2,-0.5 2,-0.1 -0.821 33.2-105.7 -98.4 135.5 35.4 26.0 -46.5 18 99 A I E +B 364 0B 72 -2,-0.4 346,-0.3 346,-0.2 3,-0.1 -0.375 39.7 173.8 -66.8 136.0 37.7 23.5 -44.8 19 100 A Y E - 0 0 106 344,-3.3 2,-0.3 1,-0.4 345,-0.2 0.773 55.3 -2.1-113.1 -44.1 40.1 25.2 -42.3 20 101 A S E -B 363 0B 14 343,-1.6 343,-2.1 63,-0.0 -1,-0.4 -0.993 40.9-176.9-151.9 157.7 42.0 22.5 -40.4 21 102 A K E -B 362 0B 52 -2,-0.3 341,-0.2 341,-0.2 357,-0.0 -0.880 4.5-172.7-153.3 126.3 42.5 18.8 -39.9 22 103 A D - 0 0 10 339,-1.7 63,-0.1 -2,-0.3 5,-0.1 0.707 17.8-151.0 -97.6 -20.4 44.9 17.4 -37.3 23 104 A N > + 0 0 55 338,-0.5 4,-2.4 1,-0.1 5,-0.2 0.815 35.1 161.4 55.5 33.3 44.9 13.7 -38.0 24 105 A S H > + 0 0 1 1,-0.2 4,-2.3 2,-0.2 336,-0.1 0.840 65.4 45.1 -57.7 -43.1 45.7 13.2 -34.3 25 106 A V H > S+ 0 0 0 2,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.917 112.9 50.1 -73.2 -41.9 44.7 9.5 -34.0 26 107 A R H >4 S+ 0 0 139 352,-0.3 3,-0.8 1,-0.2 4,-0.3 0.929 116.3 43.2 -56.0 -47.0 46.5 8.4 -37.2 27 108 A I H >X S+ 0 0 78 -4,-2.4 4,-3.0 1,-0.2 3,-1.6 0.866 105.4 62.4 -70.3 -35.9 49.6 10.2 -36.0 28 109 A G H 3< S+ 0 0 0 -4,-2.3 5,-0.2 1,-0.3 -1,-0.2 0.583 80.3 83.6 -68.8 -10.9 49.3 8.9 -32.4 29 110 A S T << S- 0 0 54 -3,-0.8 -1,-0.3 -4,-0.6 356,-0.2 0.840 121.6 -0.1 -58.3 -32.7 49.7 5.4 -33.6 30 111 A K T <4 S+ 0 0 188 -3,-1.6 -2,-0.2 -4,-0.3 -1,-0.1 0.666 122.9 74.5-120.7 -44.2 53.4 6.1 -33.5 31 112 A G S < S- 0 0 25 -4,-3.0 2,-1.3 -5,-0.1 28,-0.1 -0.110 91.4 -96.2 -73.7 170.3 53.9 9.7 -32.3 32 113 A D + 0 0 27 26,-0.1 2,-0.4 386,-0.0 57,-0.4 -0.693 61.6 157.4 -91.3 88.1 53.5 11.0 -28.8 33 114 A V - 0 0 1 -2,-1.3 26,-2.8 -5,-0.2 54,-0.2 -0.934 41.0-113.3-118.3 133.1 49.9 12.3 -29.0 34 115 A F E -E 58 0C 5 52,-3.0 2,-0.5 -2,-0.4 24,-0.3 -0.320 23.1-120.1 -60.4 141.3 47.6 12.9 -26.0 35 116 A V E + 0 0 0 22,-2.7 20,-1.7 323,-0.1 22,-0.4 -0.759 54.6 165.3 -70.3 126.6 44.5 10.8 -25.6 36 117 A I E +E 54 0C 5 -2,-0.5 323,-1.2 18,-0.2 2,-0.3 -0.945 27.1 179.2-140.9 162.3 41.9 13.6 -25.6 37 118 A R E +E 53 0C 24 16,-1.7 16,-2.0 -2,-0.3 309,-0.0 -0.933 63.1 44.7-149.5 176.3 38.2 14.3 -26.0 38 119 A E E S+ 0 0 8 -2,-0.3 -1,-0.1 14,-0.2 2,-0.1 0.930 70.9 177.0 55.3 52.0 36.0 17.4 -26.0 39 120 A P E + 0 0 2 0, 0.0 2,-0.3 0, 0.0 13,-0.3 -0.461 3.3 172.2 -77.8 158.2 38.3 19.5 -28.2 40 121 A F E -E 51 0C 2 11,-2.6 11,-3.6 -2,-0.1 2,-0.4 -0.976 23.7-128.2-156.2 161.5 37.3 23.0 -29.3 41 122 A I E +E 50 0C 1 -2,-0.3 108,-0.5 9,-0.2 2,-0.3 -0.873 24.0 170.6-116.4 149.8 38.8 25.9 -31.0 42 123 A S E -E 49 0C 0 7,-2.1 7,-2.9 -2,-0.4 2,-0.3 -0.982 16.6-144.7-151.7 146.2 39.0 29.6 -30.0 43 124 A b E -E 48 0C 12 283,-0.4 61,-0.6 -2,-0.3 5,-0.3 -0.827 5.5-157.6-118.7 153.2 40.9 32.5 -31.4 44 125 A S - 0 0 10 3,-3.5 284,-0.2 -2,-0.3 63,-0.0 -0.385 51.4 -87.3-102.2-171.0 42.6 35.6 -30.2 45 126 A P S S+ 0 0 31 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 0.619 129.4 33.0 -70.9 -8.5 43.2 38.8 -32.3 46 127 A L S S+ 0 0 160 1,-0.3 2,-0.3 0, 0.0 -3,-0.0 0.703 123.2 5.2-117.9 -31.8 46.4 37.0 -33.5 47 128 A E - 0 0 72 2,-0.0 -3,-3.5 34,-0.0 2,-0.4 -0.970 56.0-121.9-153.4 164.7 45.9 33.3 -33.7 48 129 A b E -E 43 0C 10 -2,-0.3 34,-2.0 -5,-0.3 2,-0.3 -0.943 28.9-167.9-114.2 138.0 43.5 30.3 -33.4 49 130 A R E -EF 42 81C 11 -7,-2.9 -7,-2.1 -2,-0.4 2,-0.6 -0.898 20.3-131.2-124.7 150.4 44.1 27.5 -30.9 50 131 A T E -EF 41 80C 5 30,-3.2 30,-2.1 -2,-0.3 2,-0.3 -0.913 24.2-164.0 -97.4 122.4 42.7 24.0 -30.3 51 132 A F E +EF 40 79C 0 -11,-3.6 -11,-2.6 -2,-0.6 2,-0.3 -0.745 15.8 168.3 -98.8 154.7 41.8 23.4 -26.7 52 133 A F E - F 0 78C 1 26,-2.1 26,-2.2 -2,-0.3 2,-0.8 -0.990 38.4-116.1-163.6 154.1 41.2 19.9 -25.4 53 134 A L E -EF 37 77C 1 -16,-2.0 -16,-1.7 -2,-0.3 24,-0.2 -0.876 35.0-156.1 -97.6 108.8 40.7 17.7 -22.3 54 135 A T E -E 36 0C 0 22,-3.0 22,-0.4 -2,-0.8 -18,-0.2 -0.283 18.5-139.7 -71.9 167.5 43.6 15.3 -22.1 55 136 A Q E - 0 0 11 -20,-1.7 20,-0.2 2,-0.4 -19,-0.1 0.038 49.0-107.9-109.3 19.7 43.3 12.0 -20.2 56 137 A G E S+ 0 0 0 -21,-0.3 2,-0.3 1,-0.2 19,-0.1 0.834 92.2 88.3 57.8 34.1 46.8 12.5 -18.8 57 138 A A E S- 0 0 0 -22,-0.4 -22,-2.7 7,-0.1 -2,-0.4 -0.968 72.4-117.2-153.9 162.8 48.0 9.7 -21.1 58 139 A L E > -E 34 0C 0 356,-0.3 3,-1.1 -2,-0.3 6,-0.2 -0.772 37.1 -95.2-106.4 152.8 49.3 9.1 -24.6 59 140 A L T 3 S+ 0 0 0 -26,-2.8 -26,-0.2 -2,-0.3 3,-0.1 -0.314 107.6 20.9 -60.2 145.0 47.8 7.1 -27.5 60 141 A N T 3 S+ 0 0 25 1,-0.3 2,-0.3 -28,-0.1 -1,-0.2 0.701 101.1 111.4 65.4 22.8 49.0 3.5 -27.8 61 142 A D S X S- 0 0 13 -3,-1.1 3,-2.2 1,-0.1 -1,-0.3 -0.914 80.2-114.8-121.2 154.2 50.2 3.4 -24.2 62 143 A K G > S+ 0 0 66 -2,-0.3 3,-1.9 1,-0.3 -2,-0.1 0.760 110.6 68.9 -60.0 -25.6 48.7 1.3 -21.4 63 144 A H G 3 S+ 0 0 13 1,-0.3 -1,-0.3 351,-0.2 -4,-0.1 0.587 83.4 72.8 -73.4 -5.8 47.6 4.5 -19.5 64 145 A S G X S+ 0 0 0 -3,-2.2 3,-1.5 -6,-0.2 293,-0.3 0.542 73.3 121.0 -78.2 -7.6 45.1 5.0 -22.3 65 146 A N T < S+ 0 0 106 -3,-1.9 291,-0.2 1,-0.2 290,-0.1 -0.335 77.2 9.6 -58.9 130.9 43.2 2.1 -20.7 66 147 A G T > S+ 0 0 39 289,-2.2 3,-2.1 1,-0.1 -1,-0.2 0.588 78.2 143.4 80.5 12.6 39.7 2.9 -19.5 67 148 A T T < + 0 0 9 -3,-1.5 289,-0.1 288,-0.6 -2,-0.1 0.411 50.8 86.1 -74.4 5.2 39.6 6.4 -21.1 68 149 A I T 3 S+ 0 0 89 287,-0.3 -1,-0.3 282,-0.0 288,-0.1 0.773 70.2 105.9 -64.5 -23.4 35.9 6.0 -22.0 69 150 A K < - 0 0 129 -3,-2.1 288,-0.1 1,-0.1 3,-0.1 -0.329 65.8-151.1 -62.4 134.2 35.6 7.4 -18.5 70 151 A D + 0 0 80 1,-0.1 2,-0.4 -2,-0.1 -1,-0.1 0.860 69.1 33.6 -79.3 -39.3 34.5 11.0 -18.4 71 152 A R + 0 0 63 3,-0.0 -1,-0.1 -16,-0.0 47,-0.1 -0.960 60.5 138.9-130.2 137.0 35.9 12.5 -15.2 72 153 A S > - 0 0 15 -2,-0.4 3,-0.7 -3,-0.1 44,-0.1 -0.962 58.8-104.9-161.1 166.6 39.2 11.8 -13.3 73 154 A P T 3 S+ 0 0 21 0, 0.0 -17,-0.0 0, 0.0 24,-0.0 0.522 114.0 63.8 -75.2 -4.3 41.9 13.8 -11.4 74 155 A Y T 3 S+ 0 0 46 -19,-0.1 2,-0.2 22,-0.1 -18,-0.1 0.644 75.0 106.0 -94.4 -17.1 44.2 13.2 -14.4 75 156 A R < - 0 0 2 -3,-0.7 22,-1.5 -20,-0.2 2,-0.4 -0.422 48.2-177.7 -70.3 134.0 42.3 15.2 -17.0 76 157 A T E - G 0 96C 3 -22,-0.4 -22,-3.0 20,-0.3 2,-0.5 -0.980 28.3-125.5-133.1 145.0 43.8 18.5 -17.9 77 158 A L E +FG 53 95C 0 18,-3.0 17,-2.3 -2,-0.4 18,-1.9 -0.791 43.1 160.2 -84.3 124.9 42.8 21.4 -20.2 78 159 A M E -FG 52 93C 8 -26,-2.2 -26,-2.1 -2,-0.5 2,-0.3 -0.866 20.8-151.9-136.2 171.7 45.6 22.1 -22.7 79 160 A S E +FG 51 92C 0 13,-2.1 13,-3.1 -2,-0.3 -28,-0.2 -0.989 11.5 178.1-146.8 156.4 45.9 23.9 -26.0 80 161 A C E -F 50 0C 2 -30,-2.1 -30,-3.2 -2,-0.3 11,-0.1 -0.939 47.7 -69.9-146.6 167.5 48.0 23.9 -29.2 81 162 A P E > -F 49 0C 35 0, 0.0 3,-1.8 0, 0.0 -32,-0.2 -0.328 68.4 -87.1 -60.5 146.5 48.0 25.8 -32.4 82 163 A I T 3 S+ 0 0 38 -34,-2.0 3,-0.1 1,-0.2 -34,-0.1 -0.225 111.9 19.9 -57.4 137.5 45.1 24.9 -34.7 83 164 A G T 3 S+ 0 0 26 1,-0.3 2,-0.2 -3,-0.1 -1,-0.2 0.240 96.8 112.3 90.0 -14.3 45.7 21.9 -36.9 84 165 A E S < S- 0 0 87 -3,-1.8 -1,-0.3 1,-0.1 -62,-0.1 -0.638 75.6-105.0 -88.6 149.1 48.6 20.5 -34.9 85 166 A V - 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