==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (SINGLE-CHAIN ANTIBODY/ANTIGEN) 21-DEC-97 1NMC . COMPND 2 MOLECULE: NEURAMINIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: INFLUENZA A VIRUS; . AUTHOR R.L.MALBY,A.J.MCCOY,A.A.KORTT,P.J.HUDSON,P.M.COLMAN . 1238 6 22 22 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 49195.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 749 60.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 434 35.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 104 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 90 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 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 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 0 PARALLEL BRIDGES PER LADDER . 8 8 8 12 2 28 4 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 14 2 0 0 0 0 0 0 0 0 2 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 N R 0 0 184 0, 0.0 2,-0.2 0, 0.0 106,-0.1 0.000 360.0 360.0 360.0 154.4 64.7 12.8 42.8 2 83 N D - 0 0 139 104,-0.1 2,-0.3 1,-0.1 153,-0.1 -0.571 360.0 -80.2-103.3 177.9 63.1 16.1 41.9 3 84 N F - 0 0 28 -2,-0.2 103,-0.3 103,-0.1 2,-0.1 -0.581 51.4-111.9 -80.3 138.1 61.8 18.8 44.2 4 85 N N - 0 0 30 101,-2.0 150,-3.4 -2,-0.3 151,-0.4 -0.446 28.6-156.5 -71.0 143.3 58.4 18.1 45.7 5 86 N N - 0 0 62 148,-0.2 2,-2.1 149,-0.1 3,-0.3 -0.970 23.1-121.6-123.1 137.2 55.5 20.3 44.6 6 87 N L + 0 0 3 -2,-0.4 199,-2.2 1,-0.2 200,-0.2 -0.513 53.9 148.8 -77.1 78.3 52.3 20.9 46.7 7 88 N T + 0 0 95 -2,-2.1 -1,-0.2 197,-0.2 2,-0.2 0.757 46.5 68.6 -86.0 -25.4 49.9 19.6 44.0 8 89 N K - 0 0 49 -3,-0.3 196,-2.3 1,-0.1 2,-0.2 -0.490 66.8-135.6 -98.7 164.8 47.1 18.2 46.3 9 90 N G - 0 0 8 327,-0.4 329,-2.5 194,-0.2 2,-0.1 -0.502 43.1 -76.1-103.8 176.9 44.5 19.6 48.6 10 91 N L B -a 338 0A 20 327,-0.2 329,-0.2 -2,-0.2 -1,-0.1 -0.365 43.6-118.9 -74.1 154.9 43.6 18.3 52.1 11 92 N a - 0 0 20 327,-2.6 2,-0.4 1,-0.1 329,-0.1 -0.441 43.0 -83.9 -86.9 167.4 41.5 15.1 52.6 12 93 N T - 0 0 81 -2,-0.1 2,-0.9 1,-0.1 -1,-0.1 -0.587 40.8-144.0 -74.3 125.6 38.2 15.3 54.4 13 94 N I + 0 0 0 -2,-0.4 357,-0.2 1,-0.2 3,-0.1 -0.813 38.6 150.8 -97.0 104.5 38.7 15.2 58.2 14 95 N N S S- 0 0 29 355,-2.6 2,-0.3 -2,-0.9 356,-0.2 0.620 72.2 -19.7-103.4 -21.2 35.9 13.2 59.8 15 96 N S E -B 369 0B 2 354,-1.3 354,-2.7 357,-0.1 -1,-0.3 -0.946 64.1-107.5-170.5 175.4 37.9 12.0 62.8 16 97 N W E -B 368 0B 5 -2,-0.3 2,-0.3 352,-0.3 352,-0.2 -0.941 24.2-167.8-120.1 144.0 41.5 11.4 64.1 17 98 N H E -B 367 0B 50 350,-2.6 350,-2.0 -2,-0.3 2,-0.1 -0.919 36.6 -87.0-127.0 152.1 43.3 8.0 64.6 18 99 N I E +B 366 0B 79 -2,-0.3 348,-0.3 348,-0.2 3,-0.1 -0.360 41.7 169.8 -64.0 141.6 46.6 7.2 66.5 19 100 N Y E - 0 0 71 346,-3.1 2,-0.3 1,-0.4 347,-0.2 0.746 62.6 -13.1-114.5 -52.9 49.7 7.5 64.4 20 101 N G E +B 365 0B 4 345,-1.3 345,-2.6 63,-0.0 -1,-0.4 -0.993 48.5 175.7-157.1 151.8 52.6 7.3 67.0 21 102 N K E -B 364 0B 34 -2,-0.3 343,-0.2 343,-0.2 -3,-0.0 -0.915 8.7-167.9-156.3 133.1 53.3 7.4 70.7 22 103 N D - 0 0 3 341,-1.3 5,-0.1 -2,-0.3 342,-0.1 0.635 18.0-147.9-104.2 -16.7 56.7 6.8 72.4 23 104 N N > + 0 0 53 340,-0.5 4,-2.3 1,-0.1 3,-0.4 0.828 34.8 164.6 51.3 37.6 56.0 6.4 76.2 24 105 N A H > + 0 0 2 1,-0.2 4,-2.4 2,-0.2 338,-0.1 0.848 66.2 47.5 -55.3 -43.1 59.4 8.0 76.9 25 106 N V H 4 S+ 0 0 0 2,-0.2 4,-0.5 1,-0.1 -1,-0.2 0.832 111.7 50.3 -74.7 -27.9 58.9 8.8 80.6 26 107 N R H >4 S+ 0 0 128 -3,-0.4 3,-1.4 354,-0.3 4,-0.2 0.989 117.9 38.4 -67.9 -57.9 57.5 5.3 81.4 27 108 N I H >< S+ 0 0 74 -4,-2.3 3,-1.8 1,-0.3 -2,-0.2 0.874 109.6 63.3 -60.2 -39.0 60.4 3.5 79.7 28 109 N G G >< S+ 0 0 0 -4,-2.4 3,-0.9 -5,-0.3 32,-0.3 0.576 80.3 79.7 -64.8 -13.2 62.9 6.1 80.9 29 110 N E G < S+ 0 0 65 -3,-1.4 -1,-0.3 -4,-0.5 -2,-0.2 0.737 117.0 15.8 -64.7 -21.0 62.3 5.2 84.6 30 111 N D G < S+ 0 0 133 -3,-1.8 2,-0.3 -4,-0.2 -1,-0.3 -0.380 121.1 63.4-148.8 58.9 64.6 2.3 83.9 31 112 N S S < S- 0 0 56 -3,-0.9 2,-1.7 2,-0.1 29,-0.3 -0.964 89.6 -88.7-171.1 165.9 66.5 3.0 80.6 32 113 N D + 0 0 68 -2,-0.3 56,-2.6 26,-0.1 2,-0.4 -0.473 62.9 154.8 -89.7 68.0 68.9 5.4 79.0 33 114 N V B -E 87 0C 1 -2,-1.7 26,-2.3 -5,-0.2 27,-0.3 -0.816 40.5-123.4-100.5 128.9 66.4 7.9 77.7 34 115 N L E -F 58 0D 23 52,-2.8 2,-0.4 -2,-0.4 24,-0.3 -0.423 21.4-116.1 -69.9 142.2 67.4 11.5 77.2 35 116 N V E + 0 0 0 22,-2.6 20,-2.2 -2,-0.1 21,-0.3 -0.658 52.0 162.6 -75.0 130.8 65.6 14.5 78.9 36 117 N T E +F 54 0D 3 -2,-0.4 2,-0.2 18,-0.2 18,-0.2 -0.716 22.5 177.4-137.3-173.9 63.9 16.5 76.1 37 118 N R E +F 53 0D 28 16,-0.5 16,-2.0 -2,-0.2 324,-0.1 -0.828 58.1 51.2 173.0 157.7 61.2 19.1 75.3 38 119 N E E S+ 0 0 13 -2,-0.2 2,-0.1 14,-0.2 -1,-0.1 0.972 73.8 176.5 64.0 62.6 59.8 21.1 72.3 39 120 N P E + 0 0 1 0, 0.0 13,-0.3 0, 0.0 2,-0.3 -0.386 14.1 166.0 -92.3 171.1 59.2 18.1 70.0 40 121 N Y E -F 51 0D 0 11,-2.4 11,-2.4 -2,-0.1 2,-0.3 -0.909 27.4-118.6-164.4-176.8 57.8 17.6 66.5 41 122 N V E +F 50 0D 1 -2,-0.3 108,-0.4 9,-0.2 2,-0.3 -0.965 26.3 175.6-135.4 151.0 57.5 15.1 63.6 42 123 N S E -F 49 0D 0 7,-1.6 7,-2.1 -2,-0.3 2,-0.2 -0.968 16.7-135.8-160.1 139.1 58.7 15.4 60.0 43 124 N b E -F 48 0D 2 286,-0.4 61,-0.5 -2,-0.3 5,-0.3 -0.648 7.0-162.3-104.2 159.3 58.8 13.1 57.0 44 125 N D - 0 0 20 3,-2.5 288,-0.2 -2,-0.2 3,-0.2 -0.746 48.0 -94.4-121.1 169.5 61.3 12.2 54.3 45 126 N P S S+ 0 0 36 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 0.800 126.9 30.6 -61.0 -20.2 60.4 10.6 51.0 46 127 N D S S+ 0 0 111 1,-0.3 2,-0.3 0, 0.0 -3,-0.0 0.554 127.5 5.1-114.8 -13.4 61.2 7.3 52.7 47 128 N E - 0 0 72 -3,-0.2 -3,-2.5 2,-0.0 2,-0.3 -0.969 54.3-133.4-167.3 154.8 60.4 7.6 56.4 48 129 N b E -F 43 0D 13 -2,-0.3 34,-0.8 -5,-0.3 2,-0.3 -0.902 30.1-173.3-112.6 147.8 58.9 9.9 59.1 49 130 N R E -FG 42 81D 19 -7,-2.1 -7,-1.6 -2,-0.3 2,-0.3 -0.855 26.0-106.6-138.4 167.2 60.7 10.5 62.4 50 131 N F E -FG 41 80D 0 30,-2.2 30,-1.4 -2,-0.3 2,-0.3 -0.698 34.5-169.3 -94.3 146.9 60.4 12.1 65.8 51 132 N Y E +FG 40 79D 0 -11,-2.4 -11,-2.4 -2,-0.3 2,-0.3 -0.959 14.6 148.4-135.4 153.8 62.4 15.3 66.6 52 133 N A E - G 0 78D 0 26,-1.8 26,-3.1 -2,-0.3 2,-0.7 -0.966 47.3 -95.1-174.1 168.9 63.0 17.2 69.8 53 134 N L E -FG 37 77D 0 -16,-2.0 -16,-0.5 -2,-0.3 24,-0.2 -0.911 41.8-145.6-103.8 109.7 65.5 19.4 71.7 54 135 N S E -F 36 0D 10 22,-2.2 22,-0.5 -2,-0.7 -18,-0.2 -0.222 10.4-147.5 -68.6 161.4 67.6 17.4 74.1 55 136 N Q E - 0 0 16 -20,-2.2 20,-0.1 2,-0.4 -19,-0.1 0.220 43.0-110.8-114.7 11.0 68.9 18.6 77.4 56 137 N G E S+ 0 0 51 -21,-0.3 2,-0.3 1,-0.2 19,-0.1 0.846 87.3 74.0 65.4 35.3 72.2 16.6 77.5 57 138 N T E S- 0 0 16 -22,-0.3 -22,-2.6 7,-0.1 -2,-0.4 -0.938 79.5-108.5-162.4 164.9 71.4 14.1 80.3 58 139 N T E > -F 34 0D 36 -2,-0.3 3,-1.0 -24,-0.3 -24,-0.3 -0.633 36.9-111.6 -96.8 155.8 69.3 11.0 80.8 59 140 N I T 3 S+ 0 0 3 -26,-2.3 5,-0.1 1,-0.2 -25,-0.1 0.867 117.5 45.5 -54.8 -43.2 66.1 11.3 83.0 60 141 N R T 3 S+ 0 0 111 -29,-0.3 -1,-0.2 -32,-0.3 2,-0.1 0.550 94.1 104.4 -81.6 -6.8 67.5 9.2 85.8 61 142 N G S X S- 0 0 19 -3,-1.0 3,-2.3 1,-0.1 4,-0.3 -0.448 80.3-118.7 -79.1 149.7 70.9 10.9 85.8 62 143 N K G > S+ 0 0 199 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.791 110.0 65.4 -56.3 -27.6 72.1 13.4 88.4 63 144 N H G 3 S+ 0 0 158 1,-0.3 -1,-0.3 -5,-0.1 -4,-0.1 0.456 79.7 82.2 -76.0 0.8 72.4 16.2 85.8 64 145 N S G X + 0 0 12 -3,-2.3 3,-1.8 -6,-0.1 2,-0.4 0.699 65.7 104.2 -75.8 -19.0 68.7 16.1 85.2 65 146 N N T < S+ 0 0 97 -3,-1.3 293,-0.2 -4,-0.3 -3,-0.0 -0.493 86.0 21.3 -64.3 118.8 68.3 18.3 88.3 66 147 N G T > S+ 0 0 31 291,-2.1 3,-1.2 -2,-0.4 -1,-0.3 0.531 76.9 136.5 98.3 11.3 67.6 21.8 86.9 67 148 N T T < + 0 0 11 -3,-1.8 291,-0.1 290,-0.4 -2,-0.1 0.381 47.2 90.2 -73.9 6.9 66.3 20.9 83.5 68 149 N I T 3 + 0 0 74 289,-0.3 -1,-0.2 290,-0.0 290,-0.1 0.911 67.2 94.1 -69.9 -33.1 63.4 23.3 83.7 69 150 N H < - 0 0 136 -3,-1.2 290,-0.1 1,-0.1 3,-0.1 -0.204 64.0-155.4 -59.0 144.5 65.7 26.0 82.1 70 151 N D + 0 0 70 1,-0.1 2,-0.5 5,-0.0 -1,-0.1 0.636 65.9 58.6-100.3 -16.8 65.4 26.3 78.3 71 152 N R + 0 0 103 3,-0.0 2,-0.3 44,-0.0 -1,-0.1 -0.943 61.1 121.4-125.4 119.0 68.7 27.7 77.0 72 153 N S > - 0 0 36 -2,-0.5 3,-0.8 -3,-0.1 44,-0.1 -0.954 67.1-104.1-157.3 172.8 72.1 26.2 77.4 73 154 N Q T 3 S+ 0 0 157 -2,-0.3 -2,-0.0 1,-0.2 42,-0.0 0.444 109.6 72.2 -85.2 7.4 75.1 24.9 75.6 74 155 N Y T 3 S+ 0 0 163 -19,-0.1 2,-0.3 22,-0.0 -1,-0.2 0.187 79.4 92.2-105.9 14.0 74.0 21.4 76.4 75 156 N R < + 0 0 6 -3,-0.8 22,-0.5 -20,-0.1 2,-0.3 -0.729 43.8 165.5-106.4 162.3 71.0 21.2 74.0 76 157 N A - 0 0 11 -22,-0.5 -22,-2.2 -2,-0.3 2,-0.6 -0.973 42.1 -99.0-165.5 157.7 70.8 20.0 70.4 77 158 N L E -GH 53 95D 0 18,-2.6 17,-3.4 -2,-0.3 18,-1.0 -0.785 47.1-175.8 -86.2 121.9 68.2 19.0 67.9 78 159 N I E -GH 52 93D 4 -26,-3.1 -26,-1.8 -2,-0.6 2,-0.4 -0.842 15.5-160.6-117.9 160.5 67.8 15.2 67.8 79 160 N S E +GH 51 92D 0 13,-1.4 13,-2.6 -2,-0.3 -28,-0.2 -0.997 10.4 177.2-137.4 132.4 65.8 12.7 65.8 80 161 N W E -G 50 0D 1 -30,-1.4 -30,-2.2 -2,-0.4 3,-0.1 -0.850 42.8 -76.2-125.7 167.3 64.9 9.1 66.6 81 162 N P E > -G 49 0D 49 0, 0.0 3,-1.8 0, 0.0 -32,-0.2 -0.315 67.0 -75.9 -67.9 152.0 62.8 6.5 64.7 82 163 N L T 3 S- 0 0 58 -34,-0.8 -33,-0.1 1,-0.2 -41,-0.0 -0.151 111.5 -0.1 -51.0 119.5 59.0 6.8 64.8 83 164 N S T 3 S+ 0 0 46 1,-0.3 -1,-0.2 -3,-0.1 280,-0.0 0.289 99.9 109.6 84.0 -4.1 57.6 5.6 68.2 84 165 N S S < S- 0 0 39 -3,-1.8 -1,-0.3 1,-0.1 -60,-0.1 -0.444 76.2-101.1 -89.9 166.9 60.7 4.6 70.0 85 166 N P - 0 0 21 0, 0.0 2,-1.3 0, 0.0 -1,-0.1 -0.438 41.0 -92.0 -86.5 168.0 61.9 6.7 72.9 86 167 N P - 0 0 1 0, 0.0 -52,-2.8 0, 0.0 2,-0.2 -0.717 59.5-173.2 -81.0 95.5 64.7 9.3 72.5 87 168 N T B > -E 33 0C 23 -2,-1.3 4,-1.5 -54,-0.3 3,-0.4 -0.628 38.5-128.1 -94.7 148.8 67.6 7.1 73.6 88 169 N V T 4 S+ 0 0 67 -56,-2.6 3,-0.2 -2,-0.2 -1,-0.1 0.956 113.7 41.3 -56.8 -42.8 71.3 7.8 74.2 89 169AN Y T 4 S+ 0 0 179 -57,-0.3 -1,-0.2 1,-0.2 -56,-0.1 0.598 120.8 37.3 -81.9 -15.7 72.1 5.0 71.8 90 170 N N T 4 S+ 0 0 61 -3,-0.4 2,-0.2 -5,-0.1 -1,-0.2 0.493 87.8 102.8-120.2 3.8 69.6 5.5 69.0 91 171 N S < - 0 0 26 -4,-1.5 2,-0.5 -3,-0.2 -11,-0.2 -0.586 56.1-147.2 -86.6 144.9 69.2 9.3 68.6 92 172 N R E -H 79 0D 89 -13,-2.6 -13,-1.4 -2,-0.2 2,-0.4 -0.950 16.3-131.9-115.5 117.0 70.9 11.1 65.7 93 173 N V E -H 78 0D 78 -2,-0.5 -15,-0.3 -15,-0.2 3,-0.1 -0.522 21.7-176.7 -67.0 120.9 72.1 14.7 66.5 94 174 N E E - 0 0 12 -17,-3.4 2,-0.3 -2,-0.4 -1,-0.2 0.848 61.5 -38.3 -87.0 -38.5 70.9 17.1 63.7 95 175 N c E -H 77 0D 4 -18,-1.0 -18,-2.6 2,-0.1 2,-0.5 -0.967 61.5 -88.8-173.3 172.6 72.6 20.3 65.0 96 176 N I + 0 0 101 -2,-0.3 2,-0.3 -20,-0.2 -20,-0.2 -0.872 67.8 82.1-103.4 124.8 73.5 22.3 68.1 97 177 N G - 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