==== 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 HYDROLASE 16-AUG-05 2BZD . COMPND 2 MOLECULE: BACTERIAL SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MICROMONOSPORA VIRIDIFACIENS; . AUTHOR S.L.NEWSTEAD,G.TAYLOR . 1802 3 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 69820.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1089 60.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 656 36.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 18 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 153 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 117 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.1 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 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 3 3 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 . 15 12 3 15 18 13 17 4 4 1 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 17 4 3 0 2 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 47 A G 0 0 110 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-124.1 -1.3 40.3 95.4 2 48 A E - 0 0 161 1,-0.1 352,-0.2 352,-0.0 351,-0.2 -0.428 360.0-107.2 -72.2 133.3 -3.6 37.6 94.0 3 49 A P - 0 0 79 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.226 38.1-164.8 -48.6 138.1 -6.0 38.2 91.0 4 50 A L + 0 0 65 347,-0.2 347,-1.6 2,-0.0 2,-0.4 -0.935 20.5 160.8-139.5 115.8 -9.7 38.5 92.0 5 51 A Y E +A 350 0A 65 -2,-0.4 2,-0.3 345,-0.2 345,-0.2 -0.996 10.8 166.4-122.9 138.7 -12.8 38.3 89.8 6 52 A T E -A 349 0A 62 343,-2.1 343,-3.2 -2,-0.4 2,-0.3 -0.979 8.0-175.5-150.9 153.6 -16.3 37.6 91.3 7 53 A E E +A 348 0A 63 -2,-0.3 2,-0.3 341,-0.3 341,-0.2 -0.997 9.3 161.3-159.1 134.8 -19.8 37.9 89.9 8 54 A Q E -A 347 0A 60 339,-1.8 339,-3.2 -2,-0.3 -2,-0.0 -0.924 36.1-108.8-163.6 135.8 -23.5 37.4 91.0 9 55 A D E -A 346 0A 51 337,-0.3 337,-0.3 -2,-0.3 3,-0.1 -0.251 20.0-177.0 -64.2 151.0 -27.0 38.6 89.8 10 56 A L E S+ 0 0 8 335,-3.4 2,-0.3 1,-0.4 336,-0.2 0.476 78.2 22.3-113.3 -19.7 -29.0 41.2 91.7 11 57 A A E -A 345 0A 6 334,-2.0 334,-2.2 10,-0.1 -1,-0.4 -0.981 61.8-168.0-154.1 133.0 -32.0 41.0 89.4 12 58 A V E > -A 344 0A 41 -2,-0.3 3,-1.8 332,-0.2 2,-0.8 -0.991 39.0 -97.6-126.2 137.0 -33.3 38.3 86.9 13 59 A N T 3 S+ 0 0 55 330,-2.5 7,-0.1 -2,-0.4 3,-0.1 -0.333 108.1 13.3 -64.8 95.3 -36.1 38.9 84.3 14 60 A G T 3 S+ 0 0 53 4,-1.6 2,-0.3 -2,-0.8 -1,-0.3 0.416 107.8 103.2 117.4 10.1 -39.6 37.8 85.6 15 61 A R S X S+ 0 0 164 -3,-1.8 3,-0.9 3,-0.5 -1,-0.5 -0.916 73.7 13.0-125.2 148.2 -38.5 37.4 89.2 16 62 A E T 3 S- 0 0 159 -2,-0.3 -1,-0.1 1,-0.2 52,-0.1 0.587 132.0 -42.3 64.0 17.0 -39.0 39.5 92.3 17 63 A G T 3 S+ 0 0 66 1,-0.3 -1,-0.2 -3,-0.1 23,-0.0 0.193 118.1 70.8 125.3 -18.6 -41.7 41.8 90.8 18 64 A F < - 0 0 37 -3,-0.9 -4,-1.6 -6,-0.2 -3,-0.5 -0.946 59.5-145.3-127.9 147.0 -40.8 42.8 87.3 19 65 A P S S+ 0 0 71 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.594 91.5 33.2 -78.4 -11.4 -40.6 40.9 83.9 20 66 A N E -D 41 0B 32 21,-0.5 21,-2.5 -7,-0.1 2,-0.4 -0.987 60.7-169.9-150.3 132.0 -37.6 43.0 82.8 21 67 A Y E +D 40 0B 2 -2,-0.3 2,-0.3 19,-0.2 19,-0.2 -0.989 24.8 150.0-121.3 129.8 -34.7 44.7 84.6 22 68 A R E +D 39 0B 54 17,-1.5 17,-3.0 -2,-0.4 63,-0.1 -0.936 28.9 50.5-147.3 171.9 -32.3 47.2 82.8 23 69 A I E - 0 0 0 -2,-0.3 16,-0.3 15,-0.2 -1,-0.2 0.996 66.4-132.3 69.1 83.5 -30.0 50.2 83.0 24 70 A P E + 0 0 2 0, 0.0 2,-0.3 0, 0.0 14,-0.2 -0.341 26.6 175.9 -76.4 147.4 -27.4 49.8 85.7 25 71 A A E +D 37 0B 0 12,-1.4 12,-1.7 135,-0.1 2,-0.3 -0.970 5.8 174.4-146.1 146.4 -26.4 52.4 88.4 26 72 A L E +D 36 0B 0 135,-0.9 2,-0.3 -2,-0.3 10,-0.2 -0.955 4.4 159.0-165.2 128.1 -23.9 51.9 91.3 27 73 A T E -D 35 0B 0 8,-2.1 8,-2.8 -2,-0.3 2,-0.4 -0.952 32.4-124.1-149.4 167.9 -22.3 54.0 94.1 28 74 A V E -D 34 0B 9 -2,-0.3 6,-0.2 6,-0.2 62,-0.1 -0.947 29.4-138.2-113.8 133.7 -20.5 53.8 97.5 29 75 A T > - 0 0 3 4,-2.2 3,-1.2 -2,-0.4 67,-0.1 -0.366 32.9 -98.6 -85.1 167.9 -22.0 55.8 100.4 30 76 A P T 3 S+ 0 0 73 0, 0.0 -1,-0.1 0, 0.0 66,-0.0 0.707 127.1 58.2 -59.5 -14.1 -20.0 57.8 102.9 31 77 A D T 3 S- 0 0 130 2,-0.1 3,-0.1 103,-0.1 -3,-0.0 0.739 120.7-107.9 -74.7 -29.7 -20.6 54.6 105.1 32 78 A G S < S+ 0 0 21 -3,-1.2 2,-0.4 1,-0.3 29,-0.3 0.434 73.4 145.4 100.0 6.2 -18.9 52.2 102.7 33 79 A D - 0 0 25 27,-0.1 -4,-2.2 28,-0.1 2,-0.4 -0.636 45.7-134.1 -79.5 129.0 -22.4 50.9 101.8 34 80 A L E -DE 28 58B 1 24,-2.1 24,-2.2 -2,-0.4 2,-0.5 -0.720 17.1-161.6 -90.3 133.2 -22.8 49.9 98.2 35 81 A L E -DE 27 57B 0 -8,-2.8 -8,-2.1 -2,-0.4 2,-0.5 -0.969 5.2-168.9-118.3 122.9 -26.0 51.0 96.4 36 82 A A E -DE 26 56B 0 20,-1.9 20,-1.4 -2,-0.5 2,-0.3 -0.959 11.0-176.9-110.2 116.1 -27.2 49.3 93.2 37 83 A S E +DE 25 55B 0 -12,-1.7 -12,-1.4 -2,-0.5 2,-0.3 -0.828 11.8 149.8-113.3 154.5 -30.1 51.2 91.3 38 84 A Y E - E 0 54B 0 16,-1.3 16,-2.4 -2,-0.3 2,-0.3 -0.978 44.6 -75.4-177.5 158.9 -31.9 50.0 88.2 39 85 A D E -DE 22 53B 0 -17,-3.0 -17,-1.5 -16,-0.3 2,-0.6 -0.527 25.7-161.6 -72.8 125.7 -35.1 50.0 86.0 40 86 A G E -DE 21 52B 0 12,-2.7 12,-3.1 -2,-0.3 -19,-0.2 -0.971 19.7-165.0 -99.6 114.5 -38.0 47.8 87.1 41 87 A R E > -D 20 0B 2 -21,-2.5 3,-0.8 -2,-0.6 -21,-0.5 -0.877 20.5-176.0-115.2 100.0 -39.9 47.6 83.8 42 88 A P T 3 S+ 0 0 41 0, 0.0 -1,-0.2 0, 0.0 9,-0.0 0.875 93.2 30.9 -59.8 -38.5 -43.6 46.3 83.9 43 89 A T T 3 S- 0 0 80 2,-0.2 3,-0.1 -23,-0.1 8,-0.0 0.115 111.4-115.1-112.5 14.1 -44.0 46.4 80.1 44 90 A G S < S+ 0 0 37 -3,-0.8 2,-0.3 1,-0.2 -23,-0.1 0.617 77.2 103.8 67.1 23.1 -40.4 45.7 79.2 45 91 A I - 0 0 86 -25,-0.1 -2,-0.2 1,-0.1 -1,-0.2 -0.911 69.3-111.8-133.1 156.2 -39.5 49.1 77.5 46 92 A D S > S+ 0 0 61 -2,-0.3 3,-1.3 1,-0.2 -1,-0.1 -0.097 77.1 1.0 -68.9-179.5 -37.6 52.3 78.3 47 93 A A T 3 S+ 0 0 22 1,-0.3 62,-0.4 3,-0.0 -1,-0.2 -0.159 124.0 33.5 -45.2 134.3 -39.6 55.6 78.8 48 94 A P T 3 S+ 0 0 48 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 -0.688 88.6 108.1 -98.9 47.1 -42.6 55.9 78.6 49 95 A G S < S- 0 0 2 -3,-1.3 2,-3.4 -4,-0.1 34,-0.2 -0.616 89.2-103.2 -69.0 142.6 -43.3 52.5 80.1 50 96 A P + 0 0 11 0, 0.0 32,-0.2 0, 0.0 24,-0.2 -0.209 64.6 175.8 -67.4 56.7 -44.7 53.0 83.7 51 97 A N - 0 0 0 -2,-3.4 32,-1.5 -6,-0.1 2,-0.3 -0.150 24.2-139.3 -76.2 153.7 -41.2 52.0 85.1 52 98 A S E -E 40 0B 11 -12,-3.1 -12,-2.7 21,-0.2 2,-0.6 -0.808 10.4-131.8-108.0 150.7 -39.9 52.0 88.7 53 99 A I E -EF 39 72B 0 19,-3.4 18,-2.5 -2,-0.3 19,-1.7 -0.911 35.6-174.3 -95.9 118.2 -36.5 53.0 90.1 54 100 A L E -EF 38 70B 3 -16,-2.4 -16,-1.3 -2,-0.6 2,-0.3 -0.538 9.7-171.3-113.3 176.2 -35.2 50.3 92.4 55 101 A Q E -EF 37 69B 2 14,-1.4 14,-2.8 -18,-0.2 2,-0.3 -0.969 10.0-165.2-168.6 145.0 -32.2 49.8 94.8 56 102 A R E -E 36 0B 54 -20,-1.4 -20,-1.9 -2,-0.3 2,-0.4 -0.957 16.9-138.5-135.2 156.0 -30.4 47.2 97.0 57 103 A R E -E 35 0B 36 -2,-0.3 9,-2.0 10,-0.3 2,-0.7 -0.956 9.3-165.2-128.0 126.8 -27.8 47.7 99.7 58 104 A S E > +E 34 0B 0 -24,-2.2 -24,-2.1 -2,-0.4 3,-0.7 -0.894 9.7 174.6-105.7 104.7 -24.5 45.9 100.7 59 105 A T T 3 S+ 0 0 103 -2,-0.7 -1,-0.1 -26,-0.2 6,-0.1 0.326 80.4 57.4 -87.0 5.3 -23.4 46.7 104.2 60 106 A D T 3 S- 0 0 64 4,-0.4 3,-0.4 -26,-0.1 -1,-0.2 -0.038 124.0 -91.6-124.2 32.3 -20.6 44.1 103.9 61 107 A G S < S- 0 0 18 -3,-0.7 -2,-0.1 -29,-0.3 271,-0.1 0.721 86.8 -39.8 72.9 27.9 -18.8 45.5 100.8 62 108 A G S S+ 0 0 4 2,-0.4 -1,-0.2 -28,-0.1 3,-0.1 0.457 112.6 99.0 104.1 4.8 -20.5 43.6 97.9 63 109 A R S S+ 0 0 158 -3,-0.4 2,-0.3 1,-0.2 -2,-0.1 0.922 88.2 21.1 -81.7 -49.4 -20.9 40.1 99.4 64 110 A T - 0 0 82 0, 0.0 -4,-0.4 0, 0.0 -2,-0.4 -0.821 68.1-152.4-123.1 156.6 -24.5 40.2 100.5 65 111 A W - 0 0 33 -2,-0.3 -7,-0.2 -7,-0.1 3,-0.1 -0.989 8.2-136.5-140.9 134.2 -27.5 42.4 99.5 66 112 A G - 0 0 37 -9,-2.0 3,-0.1 -2,-0.4 -8,-0.0 0.148 51.2 -44.9 -74.0-171.6 -30.7 43.6 101.2 67 113 A E - 0 0 138 1,-0.1 2,-1.1 -11,-0.1 -10,-0.3 -0.058 59.6-104.6 -53.5 152.8 -34.3 43.8 100.0 68 114 A Q - 0 0 47 -12,-0.1 -12,-0.2 -3,-0.1 2,-0.2 -0.764 52.2-168.8 -79.6 99.1 -35.2 45.2 96.6 69 115 A Q E -F 55 0B 65 -14,-2.8 -14,-1.4 -2,-1.1 2,-0.6 -0.545 20.6-118.2 -94.4 158.9 -36.5 48.6 97.7 70 116 A V E +F 54 0B 85 -16,-0.2 -16,-0.2 -2,-0.2 3,-0.2 -0.883 30.9 168.2 -99.9 120.7 -38.4 51.2 95.7 71 117 A V E S+ 0 0 9 -18,-2.5 2,-0.4 -2,-0.6 -17,-0.2 0.833 83.8 15.9 -85.7 -52.9 -36.7 54.7 95.3 72 118 A S E S-F 53 0B 2 -19,-1.7 -19,-3.4 11,-0.1 2,-0.6 -0.978 77.5-150.9-129.1 118.1 -39.2 55.9 92.6 73 119 A A - 0 0 69 -2,-0.4 -21,-0.2 -21,-0.2 -22,-0.1 -0.792 13.7-136.2 -94.8 121.1 -42.5 54.0 92.1 74 120 A G - 0 0 17 -2,-0.6 2,-0.7 -24,-0.2 8,-0.2 -0.400 12.0-130.0 -72.2 148.2 -44.0 54.1 88.5 75 121 A Q B +G 81 0C 73 6,-1.4 6,-2.3 -24,-0.2 -24,-0.1 -0.873 27.9 173.1-102.0 105.4 -47.7 54.6 88.0 76 122 A T + 0 0 90 -2,-0.7 2,-0.4 4,-0.2 4,-0.2 0.556 60.8 79.8 -89.3 -10.9 -49.1 51.9 85.7 77 123 A T S S- 0 0 100 2,-0.2 4,-0.1 4,-0.1 -2,-0.0 -0.816 102.4 -59.6 -91.6 142.9 -52.8 53.0 86.2 78 124 A A S S+ 0 0 82 -2,-0.4 -2,-0.1 1,-0.1 2,-0.0 -0.360 126.9 52.8 -75.6 141.8 -53.7 56.0 84.1 79 125 A P S S- 0 0 95 0, 0.0 -2,-0.2 0, 0.0 -1,-0.1 0.370 98.6-149.4 -58.2 120.6 -52.4 58.8 84.1 80 126 A I - 0 0 57 -4,-0.2 2,-0.4 25,-0.1 -4,-0.2 -0.277 12.7-161.2 -67.6 150.3 -49.3 56.6 83.7 81 127 A K B -G 75 0C 52 -6,-2.3 -6,-1.4 -4,-0.1 2,-0.4 -0.971 0.9-160.8-139.1 126.0 -45.9 57.7 85.1 82 128 A G E -H 104 0D 0 22,-2.5 22,-3.1 -2,-0.4 2,-0.5 -0.886 8.3-176.6-112.2 132.6 -42.5 56.4 84.0 83 129 A F E +H 103 0D 23 -32,-1.5 2,-0.3 -2,-0.4 -43,-0.3 -0.962 27.4 144.1-126.3 112.6 -39.2 56.5 86.0 84 130 A S E +H 102 0D 0 18,-1.0 18,-3.2 -2,-0.5 -31,-0.1 -0.924 29.2 49.5-148.9 168.1 -36.2 55.2 84.2 85 131 A D E - 0 0 15 -2,-0.3 -1,-0.2 16,-0.2 2,-0.1 1.000 68.1-149.1 67.3 76.6 -32.4 55.3 83.5 86 132 A P E + 0 0 0 0, 0.0 75,-1.7 0, 0.0 2,-0.3 -0.457 22.4 174.7 -83.9 148.7 -30.9 55.6 86.9 87 133 A S E -Hi 100 161D 0 13,-1.6 13,-3.0 73,-0.3 75,-0.2 -0.878 16.6-146.6-151.7 117.9 -27.6 57.4 87.9 88 134 A Y E -Hi 99 162D 0 73,-1.4 75,-3.5 -2,-0.3 2,-0.2 -0.378 13.0-178.4 -71.2 158.5 -26.2 57.9 91.4 89 135 A L E -H 98 0D 0 9,-1.6 9,-2.1 73,-0.2 2,-0.4 -0.798 9.2-160.9-157.9 115.8 -24.1 61.0 92.6 90 136 A V E -H 97 0D 4 73,-0.4 2,-0.8 -2,-0.2 7,-0.2 -0.824 11.2-150.9 -95.7 132.0 -22.7 61.2 96.1 91 137 A D > - 0 0 0 5,-2.5 4,-3.4 -2,-0.4 5,-0.5 -0.922 14.6-173.4 -94.9 103.6 -21.6 64.5 97.6 92 138 A R T 4 S+ 0 0 87 -2,-0.8 -1,-0.1 1,-0.2 5,-0.0 0.568 78.2 62.7 -82.3 -6.1 -18.9 63.2 99.9 93 139 A E T 4 S+ 0 0 123 80,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.909 125.6 14.2 -79.4 -49.8 -18.5 66.7 101.4 94 140 A T T 4 S- 0 0 77 2,-0.1 -2,-0.2 -3,-0.1 -1,-0.1 0.708 101.7-132.0 -91.2 -25.3 -22.1 66.9 102.8 95 141 A G < + 0 0 17 -4,-3.4 39,-0.3 1,-0.3 -3,-0.2 0.572 52.5 150.4 83.9 12.9 -22.5 63.1 102.3 96 142 A T - 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