==== 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 2VW2 . 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, . 658 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25448.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 399 60.6 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 . 71 10.8 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 39 A I 0 0 124 0, 0.0 174,-0.1 0, 0.0 176,-0.0 0.000 360.0 360.0 360.0 160.9 39.0 58.6 31.9 2 40 A S - 0 0 99 1,-0.1 2,-0.0 2,-0.0 0, 0.0 -0.435 360.0 -98.5 -74.8 149.9 39.2 58.9 35.7 3 41 A P - 0 0 38 0, 0.0 170,-0.2 0, 0.0 3,-0.1 -0.334 15.3-148.0 -63.4 151.8 38.0 62.1 37.4 4 42 A I S S+ 0 0 40 168,-3.0 2,-0.3 1,-0.3 169,-0.2 0.613 89.4 18.8 -89.3 -20.8 40.6 64.8 38.5 5 43 A F E +A 172 0A 16 167,-1.1 167,-2.0 2,-0.0 2,-0.3 -0.977 65.9 176.8-150.6 136.6 38.4 65.7 41.4 6 44 A Q E +A 171 0A 124 -2,-0.3 2,-0.3 165,-0.2 165,-0.2 -0.961 10.5 159.8-145.8 126.6 35.6 63.8 43.2 7 45 A G E -A 170 0A 13 163,-2.2 163,-2.8 -2,-0.3 2,-0.3 -0.952 12.0-169.5-143.3 160.9 33.7 64.9 46.3 8 46 A G E +A 169 0A 32 -2,-0.3 161,-0.3 161,-0.2 160,-0.2 -0.908 49.8 32.1-150.6 173.2 30.4 64.1 47.9 9 47 A S E + 0 0 93 159,-1.5 2,-0.5 -2,-0.3 159,-0.2 0.865 62.1 167.7 37.1 59.5 27.7 64.8 50.5 10 48 A Y E -A 167 0A 36 157,-2.9 157,-2.5 -3,-0.1 2,-0.6 -0.872 25.6-147.4 -94.2 127.4 28.1 68.6 50.6 11 49 A Q E -A 166 0A 115 -2,-0.5 2,-0.9 155,-0.2 155,-0.2 -0.853 3.9-156.3 -94.1 124.3 25.3 70.4 52.4 12 50 A L E +A 165 0A 1 153,-2.7 153,-2.7 -2,-0.6 2,-0.2 -0.851 26.0 160.0-101.6 97.0 24.5 73.8 50.9 13 51 A N E S-A 164 0A 84 -2,-0.9 151,-0.2 2,-0.4 -1,-0.1 -0.513 78.3 -69.8-115.9 60.0 22.9 75.8 53.8 14 52 A N S S+ 0 0 73 149,-2.0 2,-0.3 -2,-0.2 150,-0.1 0.852 114.0 99.3 54.9 39.9 23.4 79.4 52.6 15 53 A K S S- 0 0 151 148,-0.5 -2,-0.4 -4,-0.1 -1,-0.1 -0.862 72.9-124.5-154.5 116.0 27.1 79.1 53.2 16 54 A S - 0 0 28 -2,-0.3 2,-0.5 -4,-0.1 135,-0.2 -0.208 14.1-138.8 -62.2 148.7 29.6 78.3 50.4 17 55 A I E -F 150 0B 48 133,-2.6 133,-2.5 135,-0.1 2,-0.6 -0.960 15.6-139.2-110.4 122.3 32.1 75.4 50.6 18 56 A D E +F 149 0B 94 -2,-0.5 131,-0.2 131,-0.2 3,-0.1 -0.721 30.5 165.2 -87.1 118.5 35.6 76.2 49.4 19 57 A I >> + 0 0 4 129,-2.7 4,-1.8 -2,-0.6 3,-0.9 0.085 36.8 120.5-115.4 21.4 37.2 73.4 47.3 20 58 A S H 3> S+ 0 0 15 128,-0.7 4,-2.0 1,-0.2 5,-0.5 0.893 72.6 47.9 -52.3 -52.7 40.1 75.6 45.9 21 59 A S H 34 S+ 0 0 105 1,-0.2 -1,-0.2 2,-0.2 4,-0.1 0.658 115.1 47.1 -70.6 -16.1 43.0 73.5 47.3 22 60 A L H <4 S+ 0 0 96 -3,-0.9 -1,-0.2 126,-0.1 -2,-0.2 0.781 126.9 19.1 -91.1 -30.4 41.5 70.2 46.1 23 61 A L H >X S+ 0 0 0 -4,-1.8 3,-1.7 -3,-0.3 4,-1.1 0.824 104.1 70.5-111.2 -44.0 40.5 71.3 42.5 24 62 A L G >< S+ 0 0 44 -4,-2.0 3,-0.6 -5,-0.3 -3,-0.1 0.842 102.4 45.2 -58.4 -43.8 42.3 74.3 41.2 25 63 A D G 34 S+ 0 0 117 -5,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.538 110.8 58.9 -76.3 -5.4 45.8 72.9 40.7 26 64 A K G <4 S+ 0 0 97 -3,-1.7 2,-0.4 2,-0.0 -1,-0.2 0.658 81.8 96.0 -94.2 -21.7 44.1 69.8 39.2 27 65 A L << + 0 0 19 -4,-1.1 2,-0.3 -3,-0.6 5,-0.1 -0.582 50.7 155.8 -72.0 126.6 42.4 71.7 36.3 28 66 A S + 0 0 75 -2,-0.4 3,-0.2 3,-0.2 -3,-0.0 -0.990 34.7 23.6-153.0 149.0 44.5 71.5 33.1 29 67 A G S S- 0 0 52 -2,-0.3 111,-0.2 1,-0.2 146,-0.1 -0.110 87.0 -81.3 80.0 176.9 43.9 71.8 29.4 30 68 A E S S+ 0 0 103 144,-0.1 2,-0.4 109,-0.1 109,-0.3 0.503 101.6 72.7-101.6 -6.1 41.0 73.6 27.6 31 69 A S + 0 0 16 -3,-0.2 2,-0.3 82,-0.1 82,-0.2 -0.938 55.4 169.4-116.2 133.5 38.3 70.9 27.8 32 70 A Q E -B 112 0A 1 80,-1.8 80,-3.1 -2,-0.4 2,-0.4 -0.986 20.3-156.0-140.8 149.6 36.4 70.0 31.0 33 71 A T E -BC 111 173A 0 140,-1.9 140,-2.1 -2,-0.3 2,-0.5 -0.994 7.8-160.9-123.7 133.6 33.3 68.0 32.1 34 72 A V E -BC 110 172A 1 76,-2.4 76,-2.6 -2,-0.4 2,-0.5 -0.968 4.7-171.8-110.7 123.9 31.4 68.5 35.3 35 73 A V E +BC 109 171A 7 136,-2.8 136,-2.8 -2,-0.5 2,-0.4 -0.983 13.3 175.3-114.0 124.3 29.1 65.7 36.6 36 74 A M E -BC 108 170A 0 72,-2.9 72,-3.4 -2,-0.5 2,-0.5 -0.984 21.7-166.8-138.1 122.2 27.0 66.8 39.5 37 75 A K E +BC 107 169A 11 132,-2.9 132,-1.8 -2,-0.4 131,-1.0 -0.951 33.4 156.8-103.9 121.3 24.3 64.9 41.4 38 76 A F E -BC 106 167A 1 68,-2.0 68,-2.9 -2,-0.5 2,-0.3 -0.965 34.3-144.1-148.2 158.7 22.3 67.4 43.6 39 77 A K E + C 0 166A 69 127,-2.6 127,-2.6 -2,-0.3 66,-0.1 -0.944 18.0 166.5-123.8 144.3 19.0 68.1 45.4 40 78 A A + 0 0 1 64,-0.4 125,-0.1 -2,-0.3 64,-0.1 -0.565 12.8 152.2-158.6 89.7 17.2 71.4 45.8 41 79 A D S S+ 0 0 44 1,-0.2 124,-0.1 -2,-0.1 56,-0.1 0.464 84.8 35.3 -99.5 -5.0 13.7 71.3 47.1 42 80 A K S S+ 0 0 135 122,-0.2 -1,-0.2 55,-0.1 28,-0.1 -0.373 85.7 172.6-138.0 58.4 13.8 74.7 48.7 43 81 A P - 0 0 18 0, 0.0 122,-0.1 0, 0.0 2,-0.1 -0.292 33.1-115.4 -73.2 153.6 16.0 76.7 46.4 44 82 A N - 0 0 58 120,-0.2 3,-0.2 118,-0.2 120,-0.1 -0.367 42.8 -93.8 -70.8 165.6 16.6 80.5 46.7 45 83 A S S S+ 0 0 78 1,-0.2 25,-2.0 24,-0.2 2,-0.3 0.868 111.9 5.0 -51.5 -47.3 15.4 82.6 43.8 46 84 A L E S+G 69 0B 53 23,-0.2 2,-0.4 116,-0.2 -1,-0.2 -0.970 81.6 169.3-140.8 123.1 18.8 82.5 42.0 47 85 A Q E -G 68 0B 0 21,-2.8 21,-2.5 -2,-0.3 2,-0.5 -0.997 30.1-131.9-142.4 142.2 21.6 80.4 43.3 48 86 A A E -G 67 0B 1 113,-3.1 19,-0.3 -2,-0.4 115,-0.2 -0.775 14.4-175.5 -90.3 127.5 25.0 79.1 42.2 49 87 A L E S+ 0 0 0 17,-2.8 102,-2.3 -2,-0.5 2,-0.3 0.857 75.6 13.2 -83.7 -42.5 25.7 75.4 42.6 50 88 A F E -GH 66 150B 0 16,-1.4 16,-2.3 100,-0.3 2,-0.3 -0.995 69.8-175.3-139.4 140.4 29.4 75.5 41.5 51 89 A G E -GH 65 149B 0 98,-2.9 98,-2.9 -2,-0.3 2,-0.4 -0.998 19.6-172.6-140.7 140.9 31.8 78.4 40.9 52 90 A L E +GH 64 148B 0 12,-2.9 12,-3.2 -2,-0.3 2,-0.3 -0.979 36.2 165.7-122.0 117.1 35.3 79.1 39.6 53 91 A S E -GH 63 147B 1 94,-1.9 93,-2.9 -2,-0.4 94,-2.1 -0.921 51.4-127.0-134.6 155.1 36.1 82.7 40.2 54 92 A N - 0 0 3 8,-2.7 102,-0.5 5,-0.4 8,-0.4 -0.935 33.9-173.3 -85.8 108.6 38.8 85.4 40.3 55 93 A S + 0 0 13 -2,-0.8 102,-0.3 89,-0.3 2,-0.1 0.369 41.4 115.9 -90.2 4.6 37.8 86.6 43.8 56 94 A K S > S- 0 0 93 88,-0.3 3,-1.9 100,-0.2 100,-0.3 -0.413 78.5 -88.4 -80.4 149.2 40.2 89.5 43.8 57 95 A A T 3 S+ 0 0 86 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 -0.270 113.8 25.4 -51.7 131.7 39.2 93.2 43.9 58 96 A G T 3 S+ 0 0 62 -3,-0.1 -1,-0.2 98,-0.0 3,-0.1 0.377 106.8 78.2 93.9 -2.7 38.5 94.6 40.5 59 97 A F X + 0 0 61 -3,-1.9 3,-1.6 1,-0.1 -5,-0.4 -0.155 44.3 135.1-128.3 39.6 37.7 91.3 38.8 60 98 A K T 3 S+ 0 0 97 1,-0.3 -1,-0.1 95,-0.1 -3,-0.1 0.682 75.0 52.7 -64.8 -18.8 34.1 90.7 40.0 61 99 A N T 3 S+ 0 0 39 -3,-0.1 2,-0.6 1,-0.1 -1,-0.3 -0.029 82.2 98.0-109.1 27.9 33.1 89.6 36.5 62 100 A N < + 0 0 0 -3,-1.6 -8,-2.7 -8,-0.4 2,-0.3 -0.792 62.1 104.3-112.8 84.5 35.8 87.0 36.0 63 101 A Y E -GI 53 79B 1 -2,-0.6 16,-2.6 16,-0.5 2,-0.4 -0.996 57.0-138.1-156.5 158.4 34.1 83.7 36.8 64 102 A F E +GI 52 78B 0 -12,-3.2 -12,-2.9 -2,-0.3 2,-0.3 -0.975 32.9 175.3-113.7 138.4 32.5 80.5 35.7 65 103 A S E -GI 51 77B 1 12,-2.1 12,-1.9 -2,-0.4 2,-0.6 -0.998 32.1-150.8-143.7 143.9 29.2 79.4 37.4 66 104 A I E +GI 50 76B 0 -16,-2.3 -17,-2.8 -2,-0.3 -16,-1.4 -0.988 39.6 175.9-106.0 116.8 26.6 76.6 37.1 67 105 A F E -GI 48 75B 10 8,-2.4 8,-2.4 -2,-0.6 2,-0.3 -0.781 20.6-163.8-122.3 163.0 23.4 78.3 38.4 68 106 A M E -GI 47 74B 0 -21,-2.5 -21,-2.8 -2,-0.3 2,-0.3 -0.979 10.4-143.0-140.4 156.4 19.7 77.6 38.9 69 107 A R E > -G 46 0B 96 4,-2.1 3,-2.2 -2,-0.3 -23,-0.2 -0.809 31.6-112.5-112.1 159.5 16.6 79.6 39.5 70 108 A D T 3 S+ 0 0 58 -25,-2.0 540,-0.1 -2,-0.3 -25,-0.1 0.490 114.9 71.2 -71.3 0.3 13.6 78.6 41.7 71 109 A S T 3 S- 0 0 32 -26,-0.3 541,-0.6 2,-0.1 22,-0.3 0.505 122.9-104.0 -83.1 -10.9 11.6 78.4 38.4 72 110 A G S < S+ 0 0 1 -3,-2.2 22,-2.6 1,-0.3 23,-0.8 0.416 73.7 146.5 97.3 1.1 13.6 75.3 37.6 73 111 A E - 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