==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-DEC-08 2W68 . COMPND 2 MOLECULE: SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR H.CONNARIS,P.R.CROCKER,G.L.TAYLOR . 582 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24387.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 437 75.1 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 . 271 46.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 83 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.9 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 0 0 0 0 0 3 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 . 5 10 4 4 9 8 3 1 0 0 3 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 0 0 0 0 3 1 2 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 22 A A 0 0 127 0, 0.0 193,-0.1 0, 0.0 336,-0.0 0.000 360.0 360.0 360.0 174.1 -8.4 -47.0 -19.4 2 23 A A + 0 0 30 192,-0.1 2,-0.3 190,-0.1 0, 0.0 0.270 360.0 109.2-130.5 136.8 -6.3 -46.1 -18.0 3 24 A M - 0 0 109 191,-0.1 2,-0.3 2,-0.0 190,-0.2 -0.987 27.9-165.6-141.3 158.0 -2.8 -47.5 -17.6 4 25 A A E -A 192 0A 21 188,-1.8 188,-2.9 -2,-0.3 2,-0.4 -0.995 2.7-161.3-139.7 152.0 0.7 -46.8 -18.7 5 26 A L E -A 191 0A 80 -2,-0.3 2,-0.4 186,-0.2 186,-0.2 -0.992 3.2-173.0-131.7 136.2 4.1 -48.6 -18.9 6 27 A F E +A 190 0A 18 184,-2.8 184,-2.2 -2,-0.4 2,-0.3 -0.992 21.7 163.3-129.0 128.3 7.6 -47.3 -19.1 7 28 A D E -A 189 0A 63 -2,-0.4 2,-0.4 182,-0.2 182,-0.2 -0.938 39.1-148.9-140.7 156.7 10.6 -49.6 -19.6 8 29 A Y E -A 188 0A 0 180,-1.9 180,-2.3 -2,-0.3 2,-0.5 -0.997 24.0-170.3-114.5 129.2 14.2 -50.3 -20.6 9 30 A N E -A 187 0A 75 -2,-0.4 2,-0.2 178,-0.2 178,-0.2 -0.967 25.1-123.7-120.7 113.2 14.6 -53.8 -22.1 10 31 A A + 0 0 10 176,-2.6 2,-0.3 -2,-0.5 7,-0.1 -0.376 46.5 161.2 -57.5 117.8 18.2 -54.9 -22.6 11 32 A T - 0 0 31 5,-0.4 33,-0.1 -2,-0.2 31,-0.0 -1.000 50.2-143.2-144.3 145.5 18.6 -55.8 -26.3 12 33 A G + 0 0 45 -2,-0.3 5,-0.2 31,-0.0 -1,-0.1 0.705 66.0 122.0 -68.4 -25.9 21.3 -56.4 -28.9 13 34 A D > - 0 0 90 3,-0.2 3,-0.8 1,-0.1 4,-0.1 -0.079 65.3-135.9 -36.7 131.8 19.0 -54.7 -31.6 14 35 A T G > S+ 0 0 111 1,-0.2 3,-1.3 2,-0.2 -1,-0.1 0.925 100.7 57.4 -59.1 -44.9 20.8 -51.8 -33.1 15 36 A E G 3 S+ 0 0 134 1,-0.3 -1,-0.2 2,-0.1 3,-0.1 0.710 124.4 21.6 -61.5 -21.2 17.7 -49.5 -33.0 16 37 A F G < S+ 0 0 75 -3,-0.8 -5,-0.4 1,-0.1 -1,-0.3 0.004 80.1 130.6-137.4 31.2 17.4 -50.0 -29.2 17 38 A D S < S+ 0 0 45 -3,-1.3 19,-0.1 -5,-0.2 -2,-0.1 0.296 71.6 36.0 -86.8 8.5 20.9 -51.1 -28.0 18 39 A S S S- 0 0 18 -4,-0.1 3,-0.3 1,-0.1 4,-0.1 -0.930 85.6-112.9-136.8 168.6 21.2 -48.6 -25.2 19 40 A P S > >S+ 0 0 0 0, 0.0 3,-2.3 0, 0.0 5,-1.9 0.849 115.3 66.9 -61.9 -36.3 18.8 -47.1 -22.7 20 41 A A G > 5S+ 0 0 57 1,-0.3 3,-1.0 3,-0.2 -3,-0.0 0.835 99.5 52.0 -53.6 -31.5 19.3 -43.7 -24.5 21 42 A K G 3 5S+ 0 0 94 -3,-0.3 -1,-0.3 1,-0.2 -4,-0.1 0.491 103.5 56.8 -87.4 -2.1 17.6 -45.3 -27.5 22 43 A Q G < 5S- 0 0 36 -3,-2.3 -1,-0.2 2,-0.1 -15,-0.2 0.111 129.5 -90.5-109.0 22.4 14.6 -46.4 -25.4 23 44 A G T < 5S+ 0 0 51 -3,-1.0 36,-0.4 1,-0.3 2,-0.2 0.506 87.1 128.7 84.7 8.2 13.8 -42.8 -24.2 24 45 A W < - 0 0 4 -5,-1.9 2,-0.5 34,-0.1 -1,-0.3 -0.667 53.4-127.6 -92.4 151.9 16.0 -42.9 -21.0 25 46 A M E -H 57 0B 124 32,-3.0 32,-2.2 -2,-0.2 2,-0.2 -0.879 15.1-126.4-105.4 127.1 18.6 -40.2 -20.1 26 47 A Q E +H 56 0B 122 -2,-0.5 30,-0.2 30,-0.2 28,-0.0 -0.485 28.2 178.8 -63.0 133.8 22.2 -41.0 -19.3 27 48 A D + 0 0 51 28,-2.5 28,-0.4 -2,-0.2 2,-0.2 -0.499 21.2 141.6-143.4 66.1 23.1 -39.4 -16.0 28 49 A N - 0 0 36 26,-0.2 2,-0.3 4,-0.1 26,-0.2 -0.596 29.3-160.4 -96.7 161.0 26.7 -40.2 -15.1 29 50 A T > - 0 0 44 24,-1.9 3,-2.1 -2,-0.2 -2,-0.1 -0.945 55.9 -21.5-128.7 160.1 29.3 -38.0 -13.5 30 51 A N T 3 S- 0 0 130 -2,-0.3 22,-0.2 1,-0.3 21,-0.1 -0.155 128.9 -5.7 58.4-126.2 33.1 -38.4 -13.5 31 52 A N T 3 S+ 0 0 123 20,-2.2 19,-0.3 146,-0.1 -1,-0.3 0.344 98.9 123.3 -86.1 -0.1 34.4 -41.9 -14.2 32 53 A G < + 0 0 11 -3,-2.1 2,-0.3 19,-0.2 17,-0.2 -0.351 33.6 151.3 -68.1 148.8 31.0 -43.5 -14.2 33 54 A S E -B 48 0A 44 15,-1.8 15,-2.7 19,-0.1 2,-0.3 -0.931 25.8-154.9-158.5 178.3 30.1 -45.4 -17.4 34 55 A G E -B 47 0A 28 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.978 6.1-174.8-157.4 170.1 28.1 -48.2 -18.9 35 56 A V E -B 46 0A 76 11,-1.6 11,-2.3 -2,-0.3 2,-0.3 -0.963 35.3 -97.6-162.4 148.8 28.0 -50.5 -21.8 36 57 A L E +B 45 0A 45 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.551 48.3 178.3 -64.3 127.8 25.9 -53.2 -23.4 37 58 A T E -B 44 0A 51 7,-2.9 7,-2.0 -2,-0.3 2,-0.4 -0.797 24.0-136.7-124.8 171.5 27.1 -56.6 -22.4 38 59 A N E +B 43 0A 100 -2,-0.3 3,-0.0 5,-0.2 7,-0.0 -0.998 29.7 157.4-131.7 131.3 26.0 -60.2 -23.0 39 60 A A + 0 0 53 3,-2.9 2,-0.9 -2,-0.4 -1,-0.1 0.734 69.1 16.6-117.3 -77.4 25.9 -62.8 -20.2 40 61 A D S S- 0 0 84 2,-0.4 -1,-0.1 1,-0.1 0, 0.0 -0.480 128.0 -67.2-106.0 59.9 23.8 -65.9 -20.3 41 62 A G S S+ 0 0 77 -2,-0.9 -1,-0.1 1,-0.2 -3,-0.0 0.577 121.0 107.6 62.5 10.1 23.2 -65.7 -24.1 42 63 A M S S- 0 0 93 -31,-0.0 -3,-2.9 -30,-0.0 -2,-0.4 -0.951 74.7-117.7-127.7 133.9 21.3 -62.7 -22.9 43 64 A P E +B 38 0A 30 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.236 33.7 173.1 -60.8 150.7 21.9 -59.0 -23.2 44 65 A A E -B 37 0A 0 -7,-2.0 -7,-2.9 -35,-0.1 2,-0.6 -0.949 32.0-124.2-147.5 154.5 22.3 -56.9 -20.0 45 66 A W E -BC 36 185A 21 140,-2.7 140,-3.0 -2,-0.3 2,-0.6 -0.942 25.3-147.1-101.5 122.1 23.3 -53.3 -19.5 46 67 A L E -BC 35 184A 29 -11,-2.3 -11,-1.6 -2,-0.6 2,-0.6 -0.821 7.1-157.5 -92.5 117.4 26.3 -53.1 -17.2 47 68 A V E -BC 34 183A 1 136,-2.6 136,-1.5 -2,-0.6 2,-0.6 -0.864 5.5-165.2 -95.8 123.0 26.2 -50.0 -15.0 48 69 A Q E +BC 33 182A 64 -15,-2.7 -15,-1.8 -2,-0.6 2,-1.5 -0.783 14.1 173.7-119.5 87.7 29.7 -49.1 -13.8 49 70 A G E + C 0 181A 0 132,-2.7 132,-1.8 -2,-0.6 2,-0.7 -0.559 25.7 145.4 -93.2 66.9 29.6 -46.6 -10.9 50 71 A I S S- 0 0 88 -2,-1.5 3,-0.1 -19,-0.3 130,-0.1 -0.930 78.6 -14.8-111.1 106.6 33.3 -46.7 -10.2 51 72 A G S S+ 0 0 26 -2,-0.7 -20,-2.2 1,-0.1 2,-0.2 0.932 135.3 36.8 67.9 49.9 34.6 -43.3 -9.1 52 73 A G S S- 0 0 0 124,-0.3 2,-0.3 -3,-0.2 -22,-0.2 -0.800 96.5 -75.9 154.2 163.4 31.5 -41.4 -10.3 53 74 A R - 0 0 61 -2,-0.2 -24,-1.9 -21,-0.1 2,-0.3 -0.642 37.9-171.6 -85.9 144.5 27.7 -41.8 -10.5 54 75 A A E + I 0 174B 2 120,-2.2 120,-3.5 -2,-0.3 2,-0.3 -0.851 26.4 125.4-142.1 105.7 26.2 -44.0 -13.1 55 76 A Q E - I 0 173B 12 -28,-0.4 -28,-2.5 -2,-0.3 2,-0.4 -0.966 44.2-129.7-152.5 167.7 22.4 -44.1 -13.7 56 77 A W E -HI 26 172B 8 116,-2.5 116,-2.3 -2,-0.3 2,-0.3 -0.926 22.9-160.9-122.9 143.3 19.7 -43.7 -16.2 57 78 A T E -HI 25 171B 8 -32,-2.2 -32,-3.0 -2,-0.4 2,-0.4 -0.889 7.8-159.9-125.2 156.9 16.6 -41.5 -15.8 58 79 A Y E - I 0 170B 55 112,-2.0 112,-2.1 -2,-0.3 2,-0.6 -1.000 15.9-136.6-136.4 137.1 13.1 -41.2 -17.3 59 80 A S - 0 0 76 -36,-0.4 2,-0.2 -2,-0.4 110,-0.1 -0.843 11.5-157.2-100.6 121.6 10.7 -38.2 -17.2 60 81 A L - 0 0 16 -2,-0.6 2,-0.2 108,-0.5 -2,-0.0 -0.572 22.9-118.6 -85.0 155.5 7.1 -38.5 -16.5 61 82 A S > - 0 0 54 -2,-0.2 4,-2.8 1,-0.1 5,-0.2 -0.496 31.2 -96.1 -89.2 165.7 4.8 -35.9 -17.8 62 83 A T H > S+ 0 0 29 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.891 125.6 45.6 -43.6 -55.2 2.6 -33.8 -15.6 63 84 A N H > S+ 0 0 48 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.902 110.9 55.1 -62.8 -35.0 -0.5 -36.0 -16.0 64 85 A Q H > S+ 0 0 50 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.914 106.3 49.6 -67.7 -44.8 1.6 -39.1 -15.4 65 86 A H H X S+ 0 0 11 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.968 115.0 45.3 -51.8 -53.8 2.9 -37.9 -12.1 66 87 A A H X S+ 0 0 8 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.879 112.9 49.5 -61.2 -39.4 -0.7 -37.0 -11.1 67 88 A Q H X>S+ 0 0 18 -4,-2.9 4,-2.7 2,-0.2 5,-0.5 0.915 106.7 56.4 -65.4 -38.1 -2.0 -40.4 -12.4 68 89 A A H X5S+ 0 0 1 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.910 108.9 48.0 -57.7 -45.0 0.7 -42.2 -10.5 69 90 A S H <5S+ 0 0 15 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.847 114.7 43.9 -62.9 -41.9 -0.5 -40.5 -7.3 70 91 A S H <5S+ 0 0 21 -4,-1.9 -2,-0.2 266,-0.2 -1,-0.2 0.938 129.7 20.0 -71.1 -48.1 -4.2 -41.3 -7.8 71 92 A F H <5S- 0 0 43 -4,-2.7 -3,-0.2 1,-0.2 -2,-0.2 0.668 102.9-122.1-106.0 -16.0 -4.0 -44.9 -8.9 72 93 A G << - 0 0 1 -4,-1.9 121,-2.3 -5,-0.5 2,-0.3 -0.169 21.6-125.4 92.5 171.3 -0.7 -46.2 -7.7 73 94 A W E -DE 139 192A 9 66,-1.2 66,-2.9 119,-0.2 2,-0.4 -0.961 3.2-141.9-154.5 163.4 2.3 -47.7 -9.5 74 95 A R E -DE 138 191A 73 117,-2.5 117,-3.1 -2,-0.3 2,-0.5 -0.996 8.4-163.2-138.4 129.5 4.7 -50.6 -9.7 75 96 A M E -DE 137 190A 4 62,-3.5 62,-2.6 -2,-0.4 2,-0.5 -0.963 11.0-174.4-115.7 119.0 8.4 -50.6 -10.4 76 97 A T E -DE 136 189A 20 113,-2.3 113,-2.5 -2,-0.5 2,-0.5 -0.947 2.0-174.7-115.8 129.1 10.1 -53.9 -11.4 77 98 A T E -DE 135 188A 5 58,-2.9 58,-2.9 -2,-0.5 2,-0.7 -0.971 13.9-162.7-120.0 126.8 13.8 -54.4 -12.0 78 99 A E E +DE 134 187A 64 109,-2.9 108,-2.7 -2,-0.5 109,-1.5 -0.895 41.2 137.2 -99.3 105.8 15.6 -57.5 -13.3 79 100 A M E -DE 133 185A 0 54,-1.3 54,-2.1 -2,-0.7 2,-0.4 -0.881 46.8-138.7-139.5 171.2 19.2 -57.0 -12.3 80 101 A K E - E 0 184A 46 104,-2.3 104,-3.0 -2,-0.3 2,-0.6 -0.986 21.7-139.4-133.8 121.1 22.4 -58.7 -10.9 81 102 A V E + E 0 183A 2 50,-0.5 102,-0.3 -2,-0.4 3,-0.1 -0.733 23.3 174.3 -84.2 123.3 24.5 -56.8 -8.4 82 103 A L E - 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