==== 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 GLYCOSIDASE 23-APR-96 1DIM . COMPND 2 MOLECULE: SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM; . AUTHOR E.F.GARMAN,S.C.CRENNELL,E.R.VIMR,W.G.LAVER,G.L.TAYLOR . 381 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14520.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 238 62.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 136 35.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 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 . 1 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 . 39 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 3.1 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 1 0 0 1 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 . 1 1 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 . 4 5 0 1 3 3 3 3 0 1 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 2 1 1 0 0 1 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 2 A T 0 0 64 0, 0.0 2,-0.2 0, 0.0 75,-0.2 0.000 360.0 360.0 360.0-156.4 20.9 35.2 33.2 2 3 A V - 0 0 34 73,-1.7 3,-0.1 72,-0.2 367,-0.1 -0.538 360.0-141.5 -76.5 151.9 20.9 38.9 32.6 3 4 A E S S- 0 0 134 1,-0.3 366,-2.3 -2,-0.2 2,-0.3 0.906 77.9 -0.5 -81.7 -41.4 23.9 40.0 30.5 4 5 A K E +A 368 0A 120 364,-0.2 -1,-0.3 -3,-0.1 2,-0.3 -0.991 67.5 160.1-149.9 138.5 24.6 43.3 32.4 5 6 A S E -A 367 0A 17 362,-2.2 362,-3.0 -2,-0.3 2,-0.6 -0.965 40.0-108.8-152.2 162.7 23.0 45.1 35.3 6 7 A V E -A 366 0A 55 -2,-0.3 360,-0.3 360,-0.2 3,-0.2 -0.879 26.1-175.4 -96.7 121.8 23.8 47.7 37.9 7 8 A V E S+ 0 0 0 358,-2.9 2,-0.4 -2,-0.6 -1,-0.2 0.940 75.9 13.0 -80.7 -53.0 24.2 46.2 41.4 8 9 A F E S-A 365 0A 0 357,-1.3 357,-2.2 62,-0.1 2,-0.6 -0.997 76.8-143.5-127.6 128.6 24.6 49.4 43.4 9 10 A K > - 0 0 98 -2,-0.4 3,-2.3 355,-0.2 4,-0.4 -0.810 19.2-121.9 -99.8 121.3 24.0 52.8 41.9 10 11 A A T 3 S+ 0 0 21 -2,-0.6 23,-0.2 1,-0.3 24,-0.2 -0.367 99.7 0.6 -57.3 130.7 26.2 55.8 42.8 11 12 A E T 3 S+ 0 0 70 21,-2.2 -1,-0.3 352,-0.1 20,-0.2 0.721 120.6 85.7 58.7 26.2 23.9 58.5 44.3 12 13 A G < + 0 0 42 -3,-2.3 2,-0.4 20,-0.4 -2,-0.2 0.269 66.8 83.2-137.6 11.8 20.9 56.2 43.8 13 14 A E - 0 0 21 -4,-0.4 19,-1.9 19,-0.4 2,-0.4 -0.932 50.7-163.2-121.5 146.2 20.7 53.9 46.9 14 15 A H - 0 0 108 -2,-0.4 2,-0.3 17,-0.2 17,-0.1 -0.997 12.2-173.7-127.7 123.7 19.2 54.6 50.3 15 16 A F - 0 0 7 8,-0.5 8,-2.9 -2,-0.4 2,-0.3 -0.809 13.2-140.9-114.1 159.5 20.2 52.4 53.2 16 17 A T B -D 22 0B 73 -2,-0.3 67,-0.3 6,-0.3 6,-0.3 -0.856 17.6-124.5-117.7 153.9 18.8 52.3 56.8 17 18 A D > - 0 0 39 4,-3.1 3,-1.8 -2,-0.3 -1,-0.1 -0.200 43.4 -81.7 -85.0-172.9 20.8 51.8 60.0 18 19 A Q T 3 S+ 0 0 145 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.670 130.6 53.1 -67.1 -13.4 20.2 49.1 62.6 19 20 A K T 3 S- 0 0 183 2,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.480 120.7-105.4 -98.6 -3.0 17.4 51.2 64.1 20 21 A G S < S+ 0 0 50 -3,-1.8 2,-0.3 1,-0.3 -2,-0.1 0.457 77.0 135.4 92.7 0.0 15.6 51.6 60.9 21 22 A N - 0 0 93 1,-0.1 -4,-3.1 -5,-0.0 -1,-0.3 -0.608 61.2-107.6 -82.2 143.5 16.6 55.2 60.4 22 23 A T B -D 16 0B 75 -6,-0.3 2,-0.7 -2,-0.3 -6,-0.3 -0.406 24.5-127.4 -72.4 142.7 17.8 56.2 56.9 23 24 A I - 0 0 14 -8,-2.9 2,-1.0 -2,-0.1 -8,-0.5 -0.853 21.7-145.6 -89.9 113.8 21.5 56.8 56.5 24 25 A V - 0 0 106 -2,-0.7 7,-0.2 -10,-0.1 6,-0.1 -0.751 24.7-178.2 -87.0 104.1 21.8 60.3 54.9 25 26 A G - 0 0 8 5,-2.3 32,-0.2 -2,-1.0 7,-0.2 -0.191 40.4-101.3 -88.9-173.7 24.8 60.2 52.5 26 27 A S S S+ 0 0 70 30,-2.7 6,-0.2 4,-0.1 31,-0.1 0.383 86.1 106.3 -91.5 0.1 26.3 63.0 50.4 27 28 A G S > S- 0 0 5 4,-3.0 3,-2.0 29,-0.5 4,-0.5 -0.316 91.0 -68.5 -74.3 165.4 24.7 61.7 47.1 28 29 A S G > S+ 0 0 80 1,-0.3 3,-0.7 2,-0.2 -1,-0.2 -0.277 127.1 15.6 -56.7 132.6 21.8 63.6 45.6 29 30 A G G 3 S- 0 0 74 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.680 136.2 -67.3 75.7 17.2 18.8 63.3 47.8 30 31 A G G < S+ 0 0 15 -3,-2.0 -5,-2.3 1,-0.2 -1,-0.2 0.772 93.6 150.4 73.9 25.0 21.0 62.1 50.6 31 32 A T < - 0 0 6 -3,-0.7 -4,-3.0 -4,-0.5 2,-0.3 -0.346 60.3 -76.7 -81.8 169.7 21.9 58.8 48.9 32 33 A T - 0 0 0 -19,-1.9 -21,-2.2 -7,-0.2 -20,-0.4 -0.527 44.2-146.4 -68.4 126.5 25.1 56.9 49.3 33 34 A K + 0 0 70 23,-1.5 2,-0.3 -2,-0.3 23,-0.2 0.899 64.5 2.1 -65.5 -44.2 27.7 58.8 47.3 34 35 A Y E -E 55 0C 16 21,-1.8 21,-2.5 24,-0.2 2,-0.4 -0.998 53.7-148.2-153.4 147.2 30.1 56.1 46.0 35 36 A F E +E 54 0C 1 328,-2.1 2,-0.3 -2,-0.3 19,-0.2 -0.935 25.3 166.8-118.3 140.0 30.6 52.4 45.9 36 37 A R E +E 53 0C 17 17,-1.7 17,-3.2 -2,-0.4 63,-0.1 -0.939 41.8 33.5-145.6 167.3 33.9 50.6 45.8 37 38 A I E - 0 0 2 -2,-0.3 -1,-0.2 15,-0.2 141,-0.2 0.937 65.6-155.3 54.5 68.2 35.7 47.3 46.2 38 39 A P E - 0 0 1 0, 0.0 2,-0.4 0, 0.0 14,-0.2 -0.451 13.7-176.0 -76.2 142.9 33.2 44.7 45.0 39 40 A A E -E 51 0C 0 12,-2.3 12,-3.1 -2,-0.2 2,-0.4 -0.996 6.7-166.9-134.1 137.7 33.4 41.0 46.2 40 41 A M E +E 50 0C 2 -2,-0.4 2,-0.4 304,-0.2 10,-0.2 -0.987 12.1 178.7-134.5 142.2 31.1 38.3 44.9 41 42 A a E -E 49 0C 5 8,-2.4 8,-2.5 -2,-0.4 2,-0.4 -0.997 13.5-154.5-141.1 129.5 30.3 34.8 46.0 42 43 A T E -E 48 0C 2 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.927 15.2-143.5-108.6 133.4 27.7 32.5 44.2 43 44 A T > - 0 0 1 4,-2.6 3,-2.3 -2,-0.4 70,-0.0 -0.425 29.5-102.0 -92.4 172.5 26.0 29.7 46.2 44 45 A S T 3 S+ 0 0 58 1,-0.3 -1,-0.1 2,-0.1 303,-0.0 0.579 122.4 61.8 -66.7 -13.6 24.9 26.1 45.2 45 46 A K T 3 S- 0 0 150 2,-0.1 -1,-0.3 304,-0.0 3,-0.1 0.428 121.6-108.7 -89.7 -2.8 21.4 27.5 44.9 46 47 A G < + 0 0 26 -3,-2.3 29,-0.3 1,-0.3 2,-0.2 0.472 69.3 151.9 87.7 3.8 22.6 29.8 42.1 47 48 A T - 0 0 5 27,-0.1 -4,-2.6 28,-0.1 2,-0.5 -0.480 36.4-146.9 -73.3 134.4 22.3 32.8 44.4 48 49 A I E -EF 42 72C 0 24,-2.5 24,-2.4 -6,-0.2 2,-0.5 -0.899 14.0-172.6-105.8 122.4 24.6 35.7 43.7 49 50 A V E -EF 41 71C 1 -8,-2.5 -8,-2.4 -2,-0.5 2,-0.4 -0.980 3.0-171.7-118.8 124.0 25.7 37.7 46.7 50 51 A V E -EF 40 70C 0 20,-2.9 20,-2.5 -2,-0.5 2,-0.3 -0.967 2.3-168.8-118.2 132.2 27.7 40.9 46.1 51 52 A F E +EF 39 69C 0 -12,-3.1 -12,-2.3 -2,-0.4 2,-0.3 -0.869 13.9 161.8-115.2 152.1 29.4 43.0 48.8 52 53 A A E - F 0 68C 0 16,-1.7 16,-2.8 -2,-0.3 2,-0.4 -0.973 45.8 -92.5-164.7 153.3 30.9 46.5 48.4 53 54 A D E -EF 36 67C 0 -17,-3.2 -17,-1.7 -2,-0.3 2,-1.0 -0.628 31.0-150.6 -67.5 128.8 32.0 49.5 50.4 54 55 A A E -EF 35 66C 0 12,-3.3 12,-1.6 -2,-0.4 2,-1.5 -0.882 14.1-168.2-101.5 92.4 29.1 51.8 50.7 55 56 A R E -EF 34 65C 1 -21,-2.5 -21,-1.8 -2,-1.0 10,-0.2 -0.702 4.6-173.1 -86.7 86.9 31.2 55.0 50.9 56 57 A H S S+ 0 0 0 -2,-1.5 -30,-2.7 8,-0.9 -23,-1.5 0.759 72.3 23.0 -54.3 -35.9 28.3 57.3 52.0 57 58 A N S S- 0 0 47 7,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.756 126.2 -9.2-107.5 -33.9 30.1 60.7 51.8 58 59 A T - 0 0 59 6,-0.2 -1,-0.3 2,-0.2 -24,-0.2 -0.975 58.9-111.3-159.9 164.9 33.1 60.5 49.5 59 60 A A S S+ 0 0 15 -2,-0.3 4,-0.1 -26,-0.1 -3,-0.1 0.558 77.8 121.7 -78.5 -9.9 35.2 58.0 47.6 60 61 A S - 0 0 69 1,-0.1 -2,-0.2 2,-0.1 -3,-0.1 -0.260 67.9-132.0 -56.2 144.6 38.1 58.7 50.0 61 62 A D S S+ 0 0 64 1,-0.2 2,-1.4 35,-0.0 -1,-0.1 0.872 100.9 58.5 -64.7 -45.0 39.4 55.6 51.8 62 63 A Q S S+ 0 0 48 62,-0.1 2,-0.3 2,-0.1 -1,-0.2 -0.703 91.4 96.4 -90.2 83.0 39.4 57.4 55.2 63 64 A S S S- 0 0 4 -2,-1.4 2,-0.7 31,-0.3 31,-0.1 -0.876 86.5 -59.0-151.8-175.5 35.7 58.2 55.3 64 65 A F + 0 0 20 -2,-0.3 -8,-0.9 29,-0.3 -7,-0.6 -0.686 65.5 166.2 -80.7 112.5 32.4 57.0 56.7 65 66 A I E -Fg 55 96C 0 30,-1.5 32,-0.8 -2,-0.7 2,-0.3 -0.981 22.7-177.2-138.3 140.9 31.8 53.5 55.2 66 67 A D E -F 54 0C 0 -12,-1.6 -12,-3.3 -2,-0.4 2,-0.7 -0.886 36.6-109.1-125.7 157.5 29.5 50.5 55.7 67 68 A T E -FH 53 85C 0 18,-2.7 17,-2.7 -2,-0.3 18,-1.7 -0.814 35.1-158.5 -94.3 116.1 29.6 47.1 53.9 68 69 A A E -FH 52 83C 0 -16,-2.8 -16,-1.7 -2,-0.7 2,-0.4 -0.609 2.5-157.8 -89.3 154.0 26.6 46.8 51.6 69 70 A A E -FH 51 82C 7 13,-3.2 13,-2.2 -2,-0.2 2,-0.4 -0.990 5.3-168.2-133.6 139.2 25.3 43.4 50.4 70 71 A A E -FH 50 81C 0 -20,-2.5 -20,-2.9 -2,-0.4 2,-0.4 -0.986 6.4-163.4-127.3 136.3 23.2 42.8 47.3 71 72 A R E -FH 49 80C 53 9,-2.5 9,-2.5 -2,-0.4 2,-0.4 -0.983 5.4-173.5-125.8 133.2 21.5 39.4 46.7 72 73 A S E +F 48 0C 0 -24,-2.4 -24,-2.5 -2,-0.4 3,-0.2 -0.994 15.3 174.1-127.7 131.5 20.0 38.2 43.4 73 74 A T S S+ 0 0 84 -2,-0.4 -1,-0.1 5,-0.2 6,-0.1 0.270 77.3 64.1-114.3 8.6 18.1 35.0 42.9 74 75 A D S S- 0 0 56 4,-0.4 3,-0.3 -26,-0.1 -72,-0.2 -0.108 123.9 -83.5-123.6 33.7 17.2 35.5 39.3 75 76 A G S S- 0 0 11 -29,-0.3 -73,-1.7 1,-0.2 -2,-0.1 0.793 87.8 -52.4 73.3 28.6 20.6 35.5 37.7 76 77 A G S S+ 0 0 0 2,-0.3 -1,-0.2 -75,-0.2 291,-0.1 0.659 107.6 115.4 84.7 15.2 21.6 39.1 38.3 77 78 A K S S+ 0 0 105 -3,-0.3 2,-0.3 1,-0.3 -71,-0.2 0.901 82.8 18.9 -81.9 -45.7 18.5 40.7 36.9 78 79 A T S S- 0 0 77 -73,-0.1 -4,-0.4 2,-0.0 2,-0.4 -0.936 72.4-150.6-126.0 154.7 17.2 42.2 40.1 79 80 A W - 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0 0 18 -2,-0.3 76,-0.3 18,-0.2 78,-0.2 0.968 67.2-146.4 60.4 69.9 37.7 46.2 51.5 100 101 A P E - 0 0 0 0, 0.0 78,-2.1 0, 0.0 2,-0.4 -0.262 20.8-176.0 -70.6 148.3 35.6 43.0 51.5 101 102 A T E -jI 178 116C 0 15,-1.4 15,-2.6 76,-0.3 2,-0.3 -0.987 15.6-168.2-135.4 126.3 36.9 39.5 50.8 102 103 A a E -jI 179 115C 0 76,-2.6 78,-2.7 -2,-0.4 2,-0.4 -0.829 13.0-166.0-119.9 161.9 34.3 36.7 50.7 103 104 A I E - I 0 114C 1 11,-2.2 11,-3.1 -2,-0.3 2,-0.5 -0.994 8.8-156.9-142.1 136.5 34.2 32.9 50.6 104 105 A V E + I 0 113C 33 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.990 36.5 153.3-111.9 123.8 31.4 30.6 49.9 105 106 A A E - I 0 112C 3 7,-2.9 7,-3.7 -2,-0.5 2,-0.7 -0.942 50.8-118.7-146.7 166.9 32.1 27.2 51.5 106 107 A N E - I 0 111C 76 -2,-0.3 2,-0.8 5,-0.3 5,-0.3 -0.954 33.0-167.9-110.2 104.5 30.6 24.0 52.9 107 108 A I E > S- I 0 110C 22 3,-2.9 3,-1.8 -2,-0.7 106,-0.1 -0.882 72.4 -29.0 -99.8 105.7 31.8 24.0 56.5 108 109 A Q T 3 S- 0 0 198 -2,-0.8 -1,-0.2 1,-0.3 3,-0.1 0.914 129.9 -43.7 54.9 44.2 31.1 20.6 58.0 109 110 A G T 3 S+ 0 0 70 -3,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.256 117.4 109.8 89.3 -14.8 28.1 20.1 55.7 110 111 A R E < -I 107 0C 138 -3,-1.8 -3,-2.9 2,-0.0 2,-0.4 -0.873 66.6-133.9-100.7 119.0 26.6 23.7 56.1 111 112 A E E +I 106 0C 36 -2,-0.6 2,-0.3 -5,-0.3 38,-0.3 -0.563 37.3 178.9 -68.4 125.1 26.9 26.0 53.0 112 113 A T E -I 105 0C 7 -7,-3.7 -7,-2.9 -2,-0.4 2,-0.5 -0.948 28.4-146.4-134.6 145.7 28.2 29.2 54.5 113 114 A I E -IK 104 146C 2 33,-2.4 33,-2.0 -2,-0.3 2,-0.4 -0.971 20.1-165.7-111.9 123.4 29.1 32.6 53.1 114 115 A L E -IK 103 145C 3 -11,-3.1 -11,-2.2 -2,-0.5 2,-0.4 -0.894 5.7-172.1-110.5 141.1 31.9 34.4 55.0 115 116 A V E -IK 102 144C 0 29,-2.4 29,-2.6 -2,-0.4 2,-0.4 -0.995 2.5-168.5-133.0 128.9 32.8 38.1 54.6 116 117 A M E +IK 101 143C 0 -15,-2.6 -15,-1.4 -2,-0.4 2,-0.3 -0.967 10.9 170.6-123.2 129.3 35.9 39.7 56.1 117 118 A V E - 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