==== 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 13-JUN-08 2VW0 . COMPND 2 MOLECULE: SIALIDASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR G.XU,J.A.POTTER,R.J.M.RUSSELL,M.R.OGGIONI,P.W.ANDREW, . 657 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26252.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 391 59.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 240 36.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.2 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 . 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 . 62 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 . 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 10 6 3 2 6 9 3 0 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 . 4 1 3 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 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 40 A S 0 0 146 0, 0.0 172,-0.4 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 -30.2 39.8 59.8 36.0 2 41 A P - 0 0 53 0, 0.0 170,-0.2 0, 0.0 3,-0.1 -0.474 360.0-152.3 -76.0 149.8 38.5 62.7 38.2 3 42 A I S S+ 0 0 43 168,-3.2 2,-0.3 1,-0.3 169,-0.1 0.562 84.4 14.1 -89.6 -14.7 40.9 65.4 39.5 4 43 A F E +A 171 0A 21 167,-0.8 167,-1.7 2,-0.0 2,-0.3 -0.954 61.4 177.6-161.4 139.6 38.7 66.1 42.5 5 44 A Q E +A 170 0A 120 -2,-0.3 2,-0.3 165,-0.2 165,-0.2 -0.938 11.4 161.8-149.7 127.4 35.8 64.3 44.3 6 45 A G E -A 169 0A 14 163,-1.8 163,-2.0 -2,-0.3 2,-0.3 -0.935 11.4-169.1-141.5 165.0 34.0 65.4 47.5 7 46 A G E +A 168 0A 32 -2,-0.3 161,-0.2 161,-0.2 160,-0.2 -0.916 48.7 33.7-156.2 175.6 30.7 64.6 49.2 8 47 A S E + 0 0 112 159,-1.6 2,-0.5 -2,-0.3 159,-0.2 0.885 62.7 164.1 27.5 69.4 28.0 65.3 51.8 9 48 A Y E -A 166 0A 38 157,-2.6 157,-2.2 -3,-0.1 2,-0.5 -0.928 25.6-150.0-102.2 133.3 28.4 69.1 52.0 10 49 A Q E -A 165 0A 121 -2,-0.5 2,-0.8 155,-0.2 155,-0.2 -0.912 2.9-157.0-107.0 125.6 25.6 71.0 53.7 11 50 A L E +A 164 0A 1 153,-2.5 153,-2.2 -2,-0.5 2,-0.3 -0.871 24.3 159.6-104.1 103.2 24.9 74.5 52.5 12 51 A N E S-A 163 0A 118 -2,-0.8 151,-0.2 2,-0.5 3,-0.1 -0.568 80.2 -63.8-122.1 70.1 23.1 76.6 55.1 13 52 A N S S+ 0 0 64 149,-2.1 2,-0.3 -2,-0.3 150,-0.1 0.787 116.3 95.9 52.3 36.0 23.8 80.2 54.1 14 53 A K S S- 0 0 154 148,-0.4 -2,-0.5 135,-0.0 -1,-0.1 -0.915 71.6-128.6-150.1 123.5 27.5 79.8 54.6 15 54 A S - 0 0 29 -2,-0.3 2,-0.5 -4,-0.1 135,-0.2 -0.293 11.4-137.0 -70.4 153.1 30.0 78.9 51.8 16 55 A I E -F 149 0B 53 133,-2.5 133,-2.6 135,-0.1 2,-0.4 -0.969 16.2-140.1-109.7 125.2 32.5 76.0 52.0 17 56 A D E +F 148 0B 84 -2,-0.5 131,-0.2 131,-0.2 3,-0.0 -0.722 30.0 164.0 -85.7 131.4 36.0 76.8 50.7 18 57 A I >> + 0 0 3 129,-2.8 4,-1.8 -2,-0.4 3,-1.5 0.065 34.6 122.1-131.0 21.4 37.7 74.0 48.7 19 58 A S H 3> S+ 0 0 16 128,-0.6 4,-1.6 1,-0.3 5,-0.5 0.864 72.4 51.0 -54.3 -47.5 40.5 76.1 47.1 20 59 A S H 34 S+ 0 0 107 1,-0.2 -1,-0.3 2,-0.2 -2,-0.0 0.479 113.4 47.5 -78.3 -2.3 43.4 74.1 48.4 21 60 A L H <4 S+ 0 0 92 -3,-1.5 -1,-0.2 126,-0.1 -2,-0.2 0.761 126.3 18.1-101.5 -35.0 41.9 70.9 47.2 22 61 A L H >X S+ 0 0 0 -4,-1.8 3,-1.8 2,-0.1 4,-0.6 0.851 105.5 69.4-106.7 -45.9 40.9 71.8 43.6 23 62 A L G >< S+ 0 0 46 -4,-1.6 3,-1.0 -5,-0.3 -3,-0.1 0.821 98.4 50.7 -55.6 -44.4 42.7 74.9 42.3 24 63 A D G 34 S+ 0 0 113 -5,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.613 108.4 56.5 -71.1 -11.9 46.2 73.6 41.9 25 64 A K G <4 S+ 0 0 94 -3,-1.8 2,-0.4 2,-0.0 -1,-0.2 0.537 80.0 104.7 -93.9 -12.5 44.8 70.5 40.0 26 65 A L << + 0 0 30 -3,-1.0 2,-0.3 -4,-0.6 5,-0.1 -0.598 45.9 153.8 -76.8 126.8 43.0 72.5 37.2 27 66 A S + 0 0 74 -2,-0.4 3,-0.3 3,-0.2 113,-0.1 -0.997 30.7 21.9-154.8 151.1 44.9 72.4 33.9 28 67 A G S S- 0 0 54 -2,-0.3 111,-0.2 1,-0.2 146,-0.1 -0.046 86.1 -77.7 78.4 175.7 44.4 72.6 30.1 29 68 A E S S+ 0 0 119 144,-0.1 2,-0.4 109,-0.1 109,-0.2 0.404 101.6 71.7 -97.4 0.0 41.5 74.3 28.3 30 69 A S + 0 0 15 -3,-0.3 2,-0.3 143,-0.2 82,-0.2 -0.957 54.4 169.4-123.4 138.1 38.7 71.7 28.6 31 70 A Q E -B 111 0A 1 80,-1.8 80,-3.0 -2,-0.4 2,-0.3 -0.962 19.3-159.8-144.3 159.1 36.7 70.7 31.7 32 71 A T E -BC 110 172A 0 140,-1.6 140,-2.1 -2,-0.3 2,-0.4 -0.995 8.7-160.7-140.0 130.8 33.6 68.7 32.9 33 72 A V E -BC 109 171A 0 76,-2.2 76,-1.9 -2,-0.3 2,-0.5 -0.952 3.0-169.3-111.9 132.5 31.7 69.2 36.2 34 73 A V E +BC 108 170A 12 136,-2.4 136,-2.1 -2,-0.4 2,-0.4 -0.988 13.2 177.2-119.3 124.1 29.4 66.4 37.6 35 74 A M E -BC 107 169A 0 72,-2.4 72,-2.9 -2,-0.5 2,-0.6 -0.986 20.6-168.1-136.2 123.7 27.2 67.5 40.5 36 75 A K E +BC 106 168A 19 132,-2.8 132,-1.8 -2,-0.4 131,-1.3 -0.968 33.2 157.4-106.0 116.7 24.6 65.6 42.5 37 76 A F E -BC 105 166A 2 68,-1.8 68,-2.8 -2,-0.6 2,-0.4 -0.953 33.8-145.7-144.3 154.9 22.7 68.0 44.7 38 77 A K E + C 0 165A 67 127,-2.6 127,-2.3 -2,-0.3 2,-0.2 -0.954 16.6 169.7-119.6 141.7 19.4 68.7 46.6 39 78 A A + 0 0 2 64,-0.5 125,-0.1 -2,-0.4 64,-0.1 -0.627 13.5 152.4-152.3 95.3 17.6 72.0 47.1 40 79 A D S S+ 0 0 50 1,-0.2 124,-0.1 -2,-0.2 56,-0.1 0.401 83.6 33.6-100.5 -1.2 14.1 71.8 48.5 41 80 A K S S+ 0 0 142 122,-0.2 -1,-0.2 55,-0.1 28,-0.1 -0.252 85.6 175.6-141.6 50.7 14.1 75.3 50.1 42 81 A P - 0 0 17 0, 0.0 122,-0.1 0, 0.0 2,-0.1 -0.178 29.3-119.6 -66.6 150.9 16.3 77.4 47.7 43 82 A N - 0 0 43 120,-0.2 3,-0.2 118,-0.1 26,-0.1 -0.307 42.5 -91.1 -70.6 173.7 17.0 81.1 48.0 44 83 A S S S+ 0 0 77 1,-0.3 25,-1.7 24,-0.2 2,-0.3 0.862 110.1 1.6 -60.6 -47.0 15.9 83.4 45.1 45 84 A L E S+G 68 0B 56 23,-0.2 2,-0.3 116,-0.2 -1,-0.3 -0.960 81.6 168.2-143.5 123.0 19.1 83.2 43.2 46 85 A Q E -G 67 0B 0 21,-2.4 21,-2.5 -2,-0.3 2,-0.4 -0.998 29.7-131.7-143.8 142.6 22.0 81.0 44.5 47 86 A A E -G 66 0B 0 113,-2.4 19,-0.2 -2,-0.3 115,-0.2 -0.768 11.9-173.6 -91.3 134.7 25.3 79.7 43.3 48 87 A L E S+ 0 0 3 17,-2.8 102,-1.9 -2,-0.4 2,-0.3 0.820 77.0 16.3 -87.6 -39.4 26.1 76.0 43.8 49 88 A F E -GH 65 149B 0 16,-1.3 16,-2.1 100,-0.2 2,-0.3 -0.990 68.4-174.8-142.3 138.9 29.7 76.2 42.6 50 89 A G E -GH 64 148B 0 98,-2.2 98,-2.3 -2,-0.3 2,-0.4 -1.000 19.0-173.0-140.5 139.3 32.1 79.1 42.0 51 90 A L E +GH 63 147B 0 12,-2.8 12,-2.7 -2,-0.3 2,-0.3 -0.965 36.3 166.3-120.8 112.4 35.6 79.8 40.6 52 91 A S E -GH 62 146B 1 94,-1.6 93,-2.4 -2,-0.4 94,-1.8 -0.885 50.3-128.2-130.1 155.9 36.5 83.4 41.3 53 92 A N - 0 0 3 8,-2.4 102,-0.4 5,-0.4 8,-0.3 -0.933 33.2-174.4 -87.8 105.8 39.2 86.1 41.5 54 93 A S + 0 0 17 -2,-0.8 102,-0.3 89,-0.2 2,-0.1 0.434 41.5 113.6 -86.8 -0.0 38.4 87.2 45.0 55 94 A K S > S- 0 0 99 88,-0.3 3,-1.6 100,-0.1 100,-0.3 -0.437 79.6 -91.9 -77.1 145.9 40.8 90.2 45.0 56 95 A A T 3 S+ 0 0 81 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 -0.266 112.4 29.8 -52.8 136.6 39.6 93.8 45.2 57 96 A G T 3 S+ 0 0 62 -3,-0.1 -1,-0.2 98,-0.0 3,-0.1 0.331 105.7 78.2 92.5 -5.4 39.2 95.3 41.7 58 97 A F X + 0 0 71 -3,-1.6 3,-1.3 1,-0.1 -5,-0.4 -0.168 44.8 132.1-129.1 40.0 38.3 92.0 40.0 59 98 A K T 3 S+ 0 0 107 1,-0.3 -1,-0.1 95,-0.1 -3,-0.1 0.730 71.5 56.7 -70.3 -24.0 34.7 91.4 41.0 60 99 A N T 3 S+ 0 0 55 -3,-0.1 2,-0.5 1,-0.1 -1,-0.3 -0.008 83.5 97.1 -95.4 26.8 33.6 90.5 37.4 61 100 A N < + 0 0 1 -3,-1.3 -8,-2.4 -8,-0.3 2,-0.3 -0.782 60.8 97.9-116.0 86.8 36.2 87.7 37.0 62 101 A Y E -GI 52 78B 0 16,-0.7 16,-2.4 -2,-0.5 2,-0.4 -0.996 55.8-136.4-159.9 160.4 34.5 84.4 37.8 63 102 A F E +GI 51 77B 0 -12,-2.7 -12,-2.8 -2,-0.3 2,-0.3 -0.980 32.0 174.2-113.9 136.6 32.7 81.2 36.7 64 103 A S E -GI 50 76B 1 12,-1.7 12,-1.8 -2,-0.4 2,-0.6 -0.994 31.9-146.7-140.0 149.3 29.6 80.0 38.4 65 104 A I E -GI 49 75B 0 -16,-2.1 -17,-2.8 -2,-0.3 -16,-1.3 -0.982 39.3-178.9-107.1 116.5 26.9 77.3 38.2 66 105 A F E -GI 47 74B 13 8,-2.5 8,-2.0 -2,-0.6 2,-0.3 -0.779 19.5-166.4-121.0 158.6 23.7 79.0 39.4 67 106 A M E -GI 46 73B 0 -21,-2.5 -21,-2.4 -2,-0.3 2,-0.3 -0.950 10.3-144.9-137.2 159.2 20.0 78.1 40.0 68 107 A R E > -G 45 0B 97 4,-1.7 3,-2.3 -2,-0.3 -23,-0.2 -0.879 30.9-113.0-119.9 155.2 16.8 80.1 40.7 69 108 A D T 3 S+ 0 0 62 -25,-1.7 540,-0.1 -2,-0.3 -24,-0.1 0.528 115.7 68.1 -67.4 -2.6 13.8 79.2 43.0 70 109 A S T 3 S- 0 0 34 -26,-0.3 541,-0.6 2,-0.1 -1,-0.3 0.519 122.4-104.6 -82.7 -10.8 11.8 79.0 39.7 71 110 A G S < S+ 0 0 1 -3,-2.3 22,-2.3 1,-0.3 23,-1.1 0.445 72.4 144.4 96.8 3.6 13.8 75.9 38.7 72 111 A E - 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