==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-JUN-96 1KIT . COMPND 2 MOLECULE: SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR G.L.TAYLOR,S.J.CRENNELL,E.F.GARMAN,E.R.VIMR,W.G.LAVER . 757 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29436.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 523 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 323 42.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.3 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 . 97 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.1 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 3 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 3 6 10 4 8 10 5 2 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 5 1 0 1 2 0 1 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 25 A A 0 0 28 0, 0.0 188,-2.8 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 139.8 26.3 56.4 110.0 2 26 A L E +A 188 0A 52 186,-0.2 2,-0.3 244,-0.1 186,-0.2 -0.652 360.0 176.6 -98.9 154.2 28.6 55.0 112.8 3 27 A F E +A 187 0A 24 184,-1.5 184,-2.4 -2,-0.2 2,-0.3 -0.878 28.6 137.4-154.3 110.4 28.2 54.9 116.5 4 28 A D E -A 186 0A 42 -2,-0.3 2,-0.3 182,-0.2 182,-0.2 -0.887 38.4-145.9-149.0 180.0 30.9 53.2 118.5 5 29 A Y E -A 185 0A 0 180,-1.7 180,-2.4 -2,-0.3 2,-0.3 -0.952 20.6-178.0-145.7 153.2 33.2 53.2 121.5 6 30 A N E -A 184 0A 48 -2,-0.3 2,-1.3 178,-0.2 178,-0.2 -0.983 35.6-102.5-159.8 148.5 36.8 51.9 121.8 7 31 A A + 0 0 15 176,-1.8 7,-0.1 -2,-0.3 8,-0.1 -0.521 36.3 172.6 -71.9 91.8 39.6 51.5 124.3 8 32 A T - 0 0 85 -2,-1.3 -1,-0.2 2,-0.1 2,-0.1 0.645 40.2-128.9 -75.9 -14.7 42.0 54.3 123.7 9 33 A G S S+ 0 0 52 1,-0.3 -1,-0.1 2,-0.1 5,-0.1 -0.134 72.7 108.2 95.6 -42.6 44.2 53.6 126.7 10 34 A D - 0 0 70 -2,-0.1 4,-0.4 1,-0.1 -1,-0.3 -0.203 69.3-124.7 -65.3 164.8 44.2 57.2 128.1 11 35 A T S >> S+ 0 0 112 2,-0.1 3,-2.5 1,-0.1 4,-0.6 0.946 94.3 39.3 -72.7 -91.9 42.2 58.0 131.3 12 36 A E T 34 S+ 0 0 115 1,-0.3 3,-0.3 2,-0.1 -1,-0.1 0.678 122.8 39.2 -31.2 -45.1 39.8 60.8 130.8 13 37 A F T 34 S+ 0 0 113 1,-0.2 -1,-0.3 5,-0.1 -2,-0.1 0.404 92.7 76.9 -98.2 3.4 38.6 59.8 127.3 14 38 A D T <4 S+ 0 0 6 -3,-2.5 -1,-0.2 -4,-0.4 -2,-0.1 0.609 72.3 108.5 -85.7 -9.6 38.4 56.0 127.4 15 39 A S S >X S- 0 0 31 -4,-0.6 3,-3.3 -3,-0.3 4,-1.4 -0.502 74.9-136.1 -69.8 125.9 35.1 56.4 129.3 16 40 A P T 34>S+ 0 0 0 0, 0.0 5,-1.9 0, 0.0 -1,-0.2 0.773 107.1 68.4 -53.9 -23.3 32.1 55.5 127.2 17 41 A A T 345S+ 0 0 52 1,-0.2 3,-0.1 3,-0.2 -2,-0.1 0.398 100.7 48.0 -76.6 2.8 30.6 58.6 128.8 18 42 A K T <45S+ 0 0 98 -3,-3.3 2,-0.8 -5,-0.1 -1,-0.2 0.732 103.5 58.5-105.6 -41.9 33.2 60.5 126.7 19 43 A Q T <5S- 0 0 46 -4,-1.4 -15,-0.1 1,-0.1 -2,-0.1 -0.076 127.3 -92.0 -80.2 34.2 32.5 58.8 123.5 20 44 A G T 5S+ 0 0 41 -2,-0.8 -3,-0.2 1,-0.2 -1,-0.1 0.271 83.7 129.7 79.4 -14.4 28.8 59.9 123.6 21 45 A W < - 0 0 8 -5,-1.9 2,-0.4 -6,-0.1 34,-0.2 -0.226 50.1-124.1 -74.8 166.0 27.2 56.8 125.4 22 46 A M E -H 54 0B 96 32,-2.9 32,-1.8 2,-0.0 2,-0.3 -0.878 14.4-123.3-113.6 149.4 24.9 56.8 128.5 23 47 A Q E +H 53 0B 135 -2,-0.4 30,-0.2 30,-0.2 28,-0.0 -0.634 28.9 171.8 -87.0 137.1 25.2 55.1 131.8 24 48 A D + 0 0 43 28,-1.1 2,-0.2 -2,-0.3 -1,-0.1 -0.426 23.3 139.3-147.5 66.4 22.4 52.8 132.8 25 49 A N - 0 0 54 26,-0.2 2,-0.4 4,-0.1 26,-0.2 -0.690 38.2-147.0-109.7 166.6 23.2 50.9 136.0 26 50 A T > - 0 0 34 24,-2.1 3,-1.7 -2,-0.2 -2,-0.0 -0.993 57.9 -48.4-133.5 133.0 21.5 49.8 139.2 27 51 A N T 3 S+ 0 0 123 -2,-0.4 -1,-0.2 1,-0.3 3,-0.1 0.563 128.3 9.9 2.0 131.4 23.3 49.6 142.6 28 52 A N T 3 S+ 0 0 120 1,-0.3 2,-0.4 -3,-0.1 19,-0.4 -0.003 96.5 126.7 74.1 -29.7 26.7 47.7 142.8 29 53 A G < + 0 0 11 -3,-1.7 -1,-0.3 19,-0.4 2,-0.3 -0.467 41.0 163.6 -61.3 112.9 26.4 47.8 139.0 30 54 A S E -B 45 0A 59 15,-2.8 15,-3.3 -2,-0.4 2,-0.3 -0.822 29.0-159.6-133.4 173.6 29.8 49.3 138.0 31 55 A G E +B 44 0A 20 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.986 12.9 167.1-151.2 155.7 32.3 49.9 135.2 32 56 A V E -B 43 0A 66 11,-2.2 11,-2.8 -2,-0.3 2,-0.5 -0.950 40.6 -95.6-170.9 148.0 35.9 50.7 134.9 33 57 A L E -B 42 0A 76 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.549 42.8-175.4 -70.4 119.6 38.8 50.9 132.5 34 58 A T E -B 41 0A 49 7,-2.4 7,-1.9 -2,-0.5 -2,-0.0 -0.821 17.7-174.4-110.9 155.3 40.9 47.7 132.7 35 59 A N E > -B 40 0A 91 -2,-0.3 3,-2.3 5,-0.2 4,-0.2 -0.228 12.8-171.8-143.4 48.6 44.2 47.1 130.9 36 60 A A E > S-B 39 0A 46 3,-0.6 3,-2.4 1,-0.3 -2,-0.0 -0.180 78.8 -16.8 -47.4 122.3 45.1 43.4 131.6 37 61 A D T 3 S- 0 0 160 1,-0.3 -1,-0.3 2,-0.1 0, 0.0 0.862 136.5 -45.7 43.3 42.0 48.5 42.7 130.3 38 62 A G T < S+ 0 0 50 -3,-2.3 -1,-0.3 1,-0.2 -2,-0.3 0.612 103.4 139.7 78.8 13.9 48.2 45.9 128.2 39 63 A M E < -B 36 0A 94 -3,-2.4 -3,-0.6 -4,-0.2 -1,-0.2 -0.727 40.4-156.8 -91.8 89.2 44.7 44.9 127.1 40 64 A P E +B 35 0A 30 0, 0.0 2,-0.3 0, 0.0 -33,-0.3 -0.473 34.3 124.5 -68.1 133.9 42.9 48.3 127.2 41 65 A A E -B 34 0A 4 -7,-1.9 -7,-2.4 -2,-0.2 2,-0.6 -0.982 60.6 -91.7-176.2 168.4 39.1 48.0 127.5 42 66 A W E -BC 33 182A 17 140,-2.0 140,-2.2 -2,-0.3 2,-0.6 -0.858 34.1-149.4 -99.4 121.8 36.0 48.8 129.4 43 67 A L E -BC 32 181A 22 -11,-2.8 -11,-2.2 -2,-0.6 2,-0.4 -0.802 7.0-154.9 -92.4 126.0 35.1 46.4 132.1 44 68 A V E -BC 31 180A 2 136,-2.3 136,-1.3 -2,-0.6 2,-0.5 -0.845 5.7-161.2 -98.4 134.1 31.4 46.2 132.7 45 69 A Q E +BC 30 179A 54 -15,-3.3 -15,-2.8 -2,-0.4 2,-0.7 -0.801 19.1 169.0-124.7 92.6 30.5 45.0 136.2 46 70 A G E + C 0 178A 0 132,-2.7 132,-1.1 -2,-0.5 2,-0.7 -0.371 26.6 142.4 -96.3 49.8 27.0 43.6 136.6 47 71 A I S S- 0 0 68 -2,-0.7 -2,-0.1 -19,-0.4 130,-0.1 -0.868 82.9 -15.6 -91.5 124.7 27.6 42.2 139.9 48 72 A G S S+ 0 0 30 -2,-0.7 -19,-0.4 -20,-0.1 -1,-0.2 0.901 137.8 35.8 48.5 52.0 24.4 42.7 142.0 49 73 A G S S- 0 0 1 125,-0.5 2,-0.3 -3,-0.4 -19,-0.2 -0.689 94.6 -83.7 151.7 158.4 23.0 45.3 139.6 50 74 A R - 0 0 80 -2,-0.2 -24,-2.1 -21,-0.1 2,-0.4 -0.659 32.0-172.2 -89.3 142.1 22.8 46.1 135.9 51 75 A A E + I 0 171B 3 120,-1.1 120,-3.9 -2,-0.3 2,-0.3 -0.990 26.4 147.4-131.6 115.8 25.7 47.9 134.3 52 76 A Q E - I 0 170B 10 -2,-0.4 -28,-1.1 118,-0.3 2,-0.5 -0.954 39.2-135.6-158.5 141.3 24.9 48.8 130.7 53 77 A W E -HI 23 169B 10 116,-3.9 116,-2.2 -2,-0.3 2,-0.2 -0.847 24.2-174.8-103.8 132.1 25.6 51.5 128.1 54 78 A T E -HI 22 168B 15 -32,-1.8 -32,-2.9 -2,-0.5 2,-0.3 -0.700 13.4-167.1-117.9 167.1 22.9 53.0 125.9 55 79 A Y E - I 0 167B 64 112,-1.6 112,-2.8 -2,-0.2 2,-0.5 -0.949 16.7-142.0-156.2 133.0 22.7 55.4 123.1 56 80 A S - 0 0 68 -2,-0.3 110,-0.1 110,-0.2 2,-0.1 -0.921 15.6-163.4-110.0 122.4 19.5 56.9 121.8 57 81 A L - 0 0 16 -2,-0.5 2,-0.1 1,-0.1 108,-0.0 -0.418 21.2-104.4 -97.5 173.5 18.7 57.6 118.1 58 82 A S > - 0 0 50 -2,-0.1 4,-1.7 1,-0.1 5,-0.2 -0.458 31.1-109.1 -93.1 165.8 16.2 59.7 116.2 59 83 A T H > S+ 0 0 119 1,-0.2 4,-2.2 2,-0.2 3,-0.2 0.934 121.7 50.5 -60.2 -42.6 13.1 58.5 114.4 60 84 A N H > S+ 0 0 127 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.837 106.1 56.7 -63.0 -33.7 14.7 59.2 111.0 61 85 A Q H > S+ 0 0 54 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.857 108.5 45.2 -65.9 -38.3 17.7 57.3 112.1 62 86 A H H X S+ 0 0 17 -4,-1.7 4,-2.2 -3,-0.2 -2,-0.2 0.878 112.0 53.9 -73.0 -35.8 15.6 54.2 112.8 63 87 A A H X S+ 0 0 51 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.950 108.8 47.3 -61.4 -48.6 13.8 54.7 109.5 64 88 A Q H X>S+ 0 0 39 -4,-2.8 4,-2.7 1,-0.2 5,-0.7 0.937 110.6 54.1 -58.1 -41.1 17.1 54.8 107.7 65 89 A A H X5S+ 0 0 0 -4,-1.8 4,-1.0 1,-0.2 -2,-0.2 0.857 111.2 44.6 -60.9 -35.0 17.9 51.7 109.7 66 90 A S H <5S+ 0 0 63 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.829 115.5 47.7 -78.7 -32.6 14.8 50.0 108.4 67 91 A S H <5S+ 0 0 41 -4,-2.8 644,-2.5 -5,-0.2 -2,-0.2 0.906 133.2 10.0 -73.5 -48.4 15.3 51.2 104.8 68 92 A F H <5S- 0 0 15 -4,-2.7 -3,-0.2 1,-0.2 -2,-0.2 0.526 104.6-127.4-112.1 -13.8 19.0 50.3 104.3 69 93 A G << - 0 0 0 -4,-1.0 121,-2.5 -5,-0.7 2,-0.3 -0.359 14.7-117.0 97.5-176.4 19.8 48.2 107.4 70 94 A W E -DE 136 189A 7 66,-0.8 66,-2.4 119,-0.3 2,-0.3 -0.937 8.9-148.3-155.2 171.2 22.4 48.1 110.1 71 95 A R E -DE 135 188A 27 117,-1.3 117,-2.2 -2,-0.3 2,-0.5 -0.989 8.3-151.2-148.1 138.7 25.2 46.0 111.5 72 96 A M E -DE 134 187A 6 62,-3.1 62,-2.7 -2,-0.3 2,-0.5 -0.976 11.3-172.3-119.4 132.3 26.5 45.7 115.1 73 97 A T E +DE 133 186A 14 113,-3.2 113,-3.5 -2,-0.5 2,-0.4 -0.970 5.9 175.0-129.9 121.2 30.0 44.8 115.9 74 98 A T E -DE 132 185A 3 58,-2.7 58,-2.3 -2,-0.5 2,-0.7 -0.985 15.2-167.1-131.0 127.5 31.3 44.0 119.3 75 99 A E E +DE 131 184A 46 109,-2.9 108,-2.6 -2,-0.4 109,-1.4 -0.920 38.1 144.6-111.1 101.5 34.8 42.8 120.4 76 100 A M E -DE 130 182A 2 54,-1.6 54,-1.8 -2,-0.7 2,-0.4 -0.830 48.1-131.7-138.9 176.5 34.6 41.7 124.0 77 101 A K E - E 0 181A 28 104,-3.3 104,-2.2 -2,-0.3 2,-1.0 -0.984 19.2-147.0-132.3 113.8 35.6 39.3 126.7 78 102 A V E + E 0 180A 3 50,-0.5 102,-0.3 -2,-0.4 3,-0.1 -0.764 19.9 178.3 -85.2 100.7 32.9 37.7 128.9 79 103 A L E - 0 0 76 100,-2.7 2,-0.3 -2,-1.0 101,-0.2 0.798 56.5 -33.5 -77.8 -31.8 34.6 37.4 132.3 80 104 A S E S+ E 0 179A 64 99,-1.8 99,-4.8 2,-0.1 2,-0.4 -0.933 96.7 27.2 179.5 159.1 31.7 35.9 134.2 81 105 A G E - E 0 178A 26 97,-0.3 20,-1.8 -2,-0.3 97,-0.3 -0.637 67.2-104.9 91.2-133.0 28.0 35.7 134.7 82 106 A G S S+ 0 0 6 95,-1.8 91,-0.2 -2,-0.4 18,-0.2 -0.940 75.0 85.8-174.0-162.3 25.4 36.3 132.1 83 107 A M + 0 0 58 -2,-0.3 89,-2.0 1,-0.2 2,-0.7 0.855 51.2 170.7 45.2 44.4 22.7 38.4 130.6 84 108 A I E -JK 99 171B 0 15,-1.8 15,-2.2 87,-0.2 2,-0.5 -0.755 14.6-167.4 -84.8 117.5 25.4 40.2 128.6 85 109 A T E +J 98 0B 3 85,-2.6 2,-0.5 -2,-0.7 13,-0.1 -0.928 21.4 164.2-119.6 103.1 23.1 42.2 126.3 86 110 A N + 0 0 11 11,-0.6 2,-0.3 -2,-0.5 83,-0.3 -0.987 34.5 117.8-118.6 115.5 24.5 44.0 123.2 87 111 A Y E -L 168 0B 10 81,-2.9 81,-3.2 -2,-0.5 2,-0.4 -0.990 53.4-111.6-169.0 174.9 21.8 45.0 120.9 88 112 A Y E -LM 167 95B 9 7,-0.6 7,-1.4 -2,-0.3 2,-0.3 -0.906 25.8-177.1-122.8 150.3 19.7 47.4 119.1 89 113 A A E -LM 166 94B 0 77,-1.3 77,-1.2 -2,-0.4 2,-0.3 -0.997 12.9-167.5-150.7 146.0 16.2 48.4 119.4 90 114 A N E > - 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0 0 96 -4,-0.9 2,-0.5 2,-0.0 0, 0.0 -0.577 54.6-157.9 -85.5 140.4 25.5 26.1 103.7 755 779 A S + 0 0 125 -2,-0.3 2,-0.3 2,-0.0 -2,-0.0 -0.967 19.4 171.8-118.5 118.6 23.6 22.9 103.1 756 780 A Q 0 0 161 -2,-0.5 -2,-0.0 0, 0.0 0, 0.0 -0.958 360.0 360.0-129.0 148.4 21.2 21.7 105.8 757 781 A N 0 0 220 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.669 360.0 360.0-143.3 360.0 18.6 18.9 106.0