==== 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 2VW1 . 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) . 25285.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 400 60.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 1.1 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 . 7 1.1 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 . 75 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 5.9 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 . 2 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 9 6 2 2 7 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 . 3 1 3 1 3 0 0 0 1 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 0 138 0, 0.0 3,-0.1 0, 0.0 174,-0.0 0.000 360.0 360.0 360.0 127.8 40.0 58.9 32.3 2 40 A S - 0 0 103 1,-0.1 2,-0.1 2,-0.0 3,-0.0 -0.505 360.0 -90.0 -81.8 157.7 39.5 59.2 36.1 3 41 A P - 0 0 43 0, 0.0 170,-0.2 0, 0.0 3,-0.1 -0.440 22.8-140.9 -59.1 145.7 38.0 62.4 37.7 4 42 A I S S+ 0 0 37 168,-3.4 2,-0.3 1,-0.3 169,-0.2 0.757 90.9 8.5 -76.9 -27.3 40.6 65.1 38.6 5 43 A F E -A 172 0A 19 167,-1.0 167,-1.6 21,-0.1 2,-0.3 -0.983 65.0-170.8-150.2 144.3 38.5 65.7 41.7 6 44 A Q E +A 171 0A 129 -2,-0.3 165,-0.2 165,-0.2 2,-0.2 -0.920 10.3 177.9-141.6 117.3 35.6 63.9 43.4 7 45 A G E -A 170 0A 10 163,-2.5 163,-0.7 -2,-0.3 2,-0.3 -0.549 5.5-168.2-105.2 174.6 33.6 65.3 46.3 8 46 A G E +A 169 0A 34 161,-0.2 161,-0.2 -2,-0.2 160,-0.2 -0.964 52.2 17.4-167.4 151.2 30.6 64.0 48.1 9 47 A S E + 0 0 97 159,-1.1 2,-0.6 -2,-0.3 159,-0.2 0.960 64.3 173.5 45.7 70.3 27.9 64.9 50.7 10 48 A Y E -A 167 0A 35 157,-4.1 157,-2.7 -3,-0.1 2,-0.6 -0.917 21.1-149.3-105.7 119.6 28.0 68.7 50.6 11 49 A Q E -A 166 0A 114 -2,-0.6 2,-0.9 155,-0.2 155,-0.2 -0.786 5.2-159.9 -91.2 118.4 25.3 70.6 52.6 12 50 A L E +A 165 0A 0 153,-2.4 153,-2.6 -2,-0.6 2,-0.2 -0.827 25.2 157.8-100.8 98.5 24.4 74.0 51.1 13 51 A N E S-A 164 0A 86 -2,-0.9 151,-0.2 2,-0.5 -1,-0.1 -0.501 78.9 -69.5-118.1 58.0 22.8 76.0 53.9 14 52 A N S S+ 0 0 76 149,-2.1 2,-0.2 -2,-0.2 150,-0.1 0.945 113.9 97.4 51.3 52.5 23.3 79.5 52.7 15 53 A K S S- 0 0 151 148,-0.5 -2,-0.5 136,-0.2 -1,-0.1 -0.798 73.4-120.3-169.6 122.0 27.1 79.3 53.3 16 54 A S - 0 0 36 -2,-0.2 2,-0.5 -4,-0.1 135,-0.2 -0.296 11.6-142.6 -71.9 147.7 29.7 78.4 50.7 17 55 A I E -F 150 0B 46 133,-2.3 133,-2.2 135,-0.1 2,-0.4 -0.966 16.4-143.1-107.7 124.9 32.1 75.5 50.8 18 56 A D E +F 149 0B 85 -2,-0.5 131,-0.2 131,-0.2 3,-0.0 -0.758 27.9 166.4 -89.2 129.6 35.6 76.3 49.5 19 57 A I >> + 0 0 6 129,-3.6 4,-1.3 -2,-0.4 3,-1.0 -0.087 32.0 127.2-133.3 30.9 37.3 73.5 47.5 20 58 A S H >> S+ 0 0 14 128,-0.4 4,-2.8 1,-0.2 3,-0.8 0.936 72.6 43.8 -51.5 -61.0 40.1 75.5 46.0 21 59 A S H 34 S+ 0 0 96 1,-0.2 -1,-0.2 2,-0.2 -2,-0.0 0.287 112.7 53.8 -82.4 11.2 43.1 73.3 47.0 22 60 A L H <4 S+ 0 0 91 -3,-1.0 -1,-0.2 126,-0.1 -2,-0.2 0.655 126.3 16.9-101.9 -26.8 41.3 70.1 46.1 23 61 A L H S- 0 0 90 88,-0.2 3,-2.0 100,-0.2 100,-0.3 -0.492 80.8 -82.8 -89.1 149.6 40.2 89.6 44.2 57 95 A A T 3 S+ 0 0 83 1,-0.2 -1,-0.1 -2,-0.2 -2,-0.1 -0.184 115.2 20.6 -42.1 126.3 39.3 93.3 44.3 58 96 A G T 3 S+ 0 0 60 -3,-0.1 -1,-0.2 98,-0.0 3,-0.2 0.384 105.5 83.2 93.3 -2.7 38.4 94.6 40.9 59 97 A F X + 0 0 63 -3,-2.0 3,-1.2 1,-0.1 -5,-0.4 -0.288 42.1 133.7-126.8 48.0 37.7 91.3 39.2 60 98 A K T 3 S+ 0 0 101 1,-0.3 -1,-0.1 95,-0.1 -6,-0.1 0.781 74.9 51.3 -68.3 -25.5 34.1 90.7 40.3 61 99 A N T 3 S+ 0 0 47 -3,-0.2 2,-0.6 1,-0.1 -1,-0.3 -0.084 82.6 100.1-105.8 32.0 33.1 89.7 36.8 62 100 A N < + 0 0 0 -3,-1.2 -8,-2.9 -8,-0.4 2,-0.3 -0.805 63.3 97.3-115.1 85.4 35.9 87.1 36.3 63 101 A Y E -GI 53 79B 0 16,-1.1 16,-3.2 -2,-0.6 2,-0.4 -0.997 56.4-139.9-165.8 157.6 34.1 83.8 37.0 64 102 A F E +GI 52 78B 0 -12,-2.6 -12,-2.9 -2,-0.3 2,-0.3 -0.995 31.4 169.2-120.5 132.4 32.3 80.6 35.8 65 103 A S E -GI 51 77B 1 12,-1.5 12,-2.0 -2,-0.4 2,-0.6 -0.970 34.4-140.8-136.5 156.6 29.3 79.3 37.7 66 104 A I E +GI 50 76B 0 -16,-2.1 -17,-3.3 -2,-0.3 -16,-1.0 -0.992 40.8 178.7-107.1 117.7 26.6 76.7 37.3 67 105 A F E -GI 48 75B 10 8,-2.2 8,-2.3 -2,-0.6 2,-0.3 -0.797 17.8-162.5-120.1 160.1 23.5 78.4 38.7 68 106 A M E -GI 47 74B 0 -21,-2.7 -21,-2.3 -2,-0.3 2,-0.3 -0.910 9.9-142.0-132.7 165.1 19.8 77.7 39.1 69 107 A R E > -G 46 0B 93 4,-2.0 3,-2.4 -2,-0.3 -23,-0.2 -0.905 31.0-113.6-119.6 156.3 16.5 79.6 39.7 70 108 A D T 3 S+ 0 0 59 -25,-1.6 540,-0.1 -2,-0.3 -25,-0.1 0.512 114.5 69.0 -69.3 0.6 13.6 78.6 42.0 71 109 A S T 3 S- 0 0 33 -26,-0.3 541,-0.7 2,-0.1 22,-0.4 0.439 123.3-103.1 -90.4 -8.6 11.5 78.3 38.7 72 110 A G S < S+ 0 0 1 -3,-2.4 22,-2.4 1,-0.3 23,-0.9 0.433 73.0 146.3 101.5 1.7 13.6 75.3 37.8 73 111 A E - 0 0 18 20,-0.2 -4,-2.0 21,-0.2 -1,-0.3 -0.430 29.5-161.7 -70.1 143.3 15.8 77.1 35.3 74 112 A I E +IJ 68 91B 0 17,-2.1 17,-2.5 -6,-0.2 2,-0.3 -0.945 20.6 140.7-123.8 148.8 19.4 75.9 35.0 75 113 A G E -IJ 67 90B 0 -8,-2.3 -8,-2.2 -2,-0.3 2,-0.3 -0.989 33.9-121.6-168.4-178.7 22.4 77.7 33.4 76 114 A V E -IJ 66 89B 0 13,-2.8 13,-2.1 -2,-0.3 2,-0.4 -0.948 9.2-153.9-132.0 152.2 26.0 78.7 33.3 77 115 A E E -IJ 65 88B 28 -12,-2.0 -12,-1.5 -2,-0.3 2,-0.4 -0.984 6.5-175.6-119.3 139.0 28.1 81.9 33.2 78 116 A I E +IJ 64 87B 0 9,-2.4 9,-2.4 -2,-0.4 2,-0.4 -0.904 21.4 171.2-128.7 102.0 31.5 82.2 31.7 79 117 A R E +IJ 63 86B 50 -16,-3.2 -16,-1.1 -2,-0.4 2,-0.3 -0.943 17.1 163.5-121.3 134.4 32.8 85.7 32.4 80 118 A D E >> - J 0 85B 0 5,-2.4 5,-1.9 -2,-0.4 4,-1.0 -0.838 17.1-164.5-148.7 108.9 36.2 87.3 31.9 81 119 A A T 45S+ 0 0 53 -2,-0.3 -19,-0.1 1,-0.2 -1,-0.1 0.754 90.0 53.7 -68.1 -30.1 36.5 91.2 31.9 82 120 A Q T 45S+ 0 0 106 1,-0.2 -1,-0.2 61,-0.1 -20,-0.0 0.854 111.9 45.0 -71.3 -38.4 40.0 91.4 30.4 83 121 A K T 45S- 0 0 93 -3,-0.2 -2,-0.2 2,-0.1 -1,-0.2 0.644 108.2-124.6 -79.3 -16.3 38.9 89.2 27.4 84 122 A G T <5 + 0 0 63 -4,-1.0 2,-0.4 1,-0.3 -3,-0.2 0.753 65.6 137.8 73.6 28.9 35.6 91.2 27.0 85 123 A I E < +J 80 0B 17 -5,-1.9 -5,-2.4 2,-0.0 -1,-0.3 -0.860 25.9 164.8-113.0 134.8 33.6 88.0 27.3 86 124 A N E -J 79 0B 87 -2,-0.4 -7,-0.2 -7,-0.2 2,-0.2 -0.452 14.6-178.4-149.2 71.5 30.4 87.5 29.2 87 125 A Y E +J 78 0B 44 -9,-2.4 -9,-2.4 50,-0.0 2,-0.3 -0.522 4.0 177.6 -76.0 136.4 28.7 84.2 28.2 88 126 A L E +J 77 0B 96 -2,-0.2 2,-0.4 -11,-0.2 -11,-0.2 -0.934 2.2 174.6-138.0 114.1 25.4 83.3 29.8 89 127 A F E +J 76 0B 26 -13,-2.1 -13,-2.8 -2,-0.3 2,-0.3 -0.976 11.2 152.4-122.5 134.5 23.5 80.1 28.8 90 128 A S E -J 75 0B 41 -2,-0.4 -15,-0.3 -15,-0.3 -22,-0.0 -0.972 28.7-153.7-148.4 161.5 20.3 78.8 30.4 91 129 A R E -J 74 0B 10 -17,-2.5 -17,-2.1 -2,-0.3 3,-0.3 -0.962 23.5-130.6-134.5 128.2 17.2 76.8 29.9 92 130 A P S S+ 0 0 3 0, 0.0 -20,-0.1 0, 0.0 -19,-0.1 -0.118 86.7 24.0 -56.1 166.9 14.0 77.2 31.9 93 131 A A S S+ 0 0 11 -22,-0.4 -20,-0.2 1,-0.1 -21,-0.1 0.810 77.3 133.1 42.3 57.1 12.2 74.2 33.5 94 132 A S + 0 0 10 -22,-2.4 2,-0.3 -3,-0.3 -21,-0.2 0.498 52.5 67.1-106.4 -9.9 15.3 71.9 33.6 95 133 A L - 0 0 4 -23,-0.9 2,-0.4 -24,-0.1 -21,-0.0 -0.796 60.2-144.1-123.8 153.2 15.1 70.6 37.1 96 134 A W - 0 0 2 -2,-0.3 -56,-0.2 1,-0.1 10,-0.2 -0.885 15.2-179.4-100.0 147.2 13.0 68.4 39.5 97 135 A G + 0 0 0 1,-0.4 7,-2.2 -2,-0.4 2,-0.3 0.805 61.7 1.0-107.0 -51.9 12.7 69.5 43.1 98 136 A K B -K 103 0C 61 5,-0.3 -1,-0.4 508,-0.1 2,-0.3 -0.996 49.6-176.7-150.7 138.2 10.6 67.0 44.9 99 137 A H S S- 0 0 24 3,-2.7 507,-0.1 -2,-0.3 508,-0.1 -0.968 77.8 -8.2-143.9 124.0 8.8 63.6 44.2 100 138 A K S S- 0 0 79 -2,-0.3 3,-0.1 505,-0.3 506,-0.1 0.825 130.1 -51.7 60.6 41.0 6.7 61.7 46.7 101 139 A G S S+ 0 0 50 504,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.886 119.0 105.9 63.7 40.6 7.6 64.0 49.6 102 140 A Q S S- 0 0 137 -3,-0.0 -3,-2.7 -61,-0.0 -1,-0.2 -0.987 78.1-105.5-150.9 135.7 11.3 63.6 48.9 103 141 A A B -K 98 0C 28 -2,-0.3 -5,-0.3 -5,-0.2 2,-0.2 -0.448 40.4-127.9 -59.0 127.6 14.0 65.8 47.4 104 142 A V - 0 0 10 -7,-2.2 2,-0.9 -2,-0.2 -64,-0.4 -0.558 11.7-128.7 -75.7 141.9 14.8 64.6 43.9 105 143 A E - 0 0 41 83,-0.4 83,-0.3 -2,-0.2 -66,-0.2 -0.841 26.1-159.2 -93.5 104.9 18.5 63.9 43.0 106 144 A N E -B 38 0A 1 -68,-2.4 -68,-1.4 -2,-0.9 2,-0.5 -0.540 6.0-145.2 -77.5 145.8 19.2 65.8 39.8 107 145 A T E -B 37 0A 2 -70,-0.2 17,-2.8 -2,-0.2 18,-0.5 -0.953 17.1-168.9-118.1 113.2 22.1 64.7 37.6 108 146 A L E -BD 36 123A 0 -72,-3.7 -72,-3.1 -2,-0.5 2,-0.5 -0.851 9.8-177.6-108.2 131.7 23.9 67.6 35.9 109 147 A V E -BD 35 122A 5 13,-2.3 13,-2.7 -2,-0.4 2,-0.5 -0.955 3.6-174.8-128.7 107.8 26.5 67.1 33.2 110 148 A F E -BD 34 121A 1 -76,-2.7 -76,-2.4 -2,-0.5 2,-0.6 -0.927 7.4-161.5-103.9 124.7 28.1 70.3 31.9 111 149 A V E -BD 33 120A 5 9,-3.6 9,-2.3 -2,-0.5 2,-0.8 -0.896 7.8-172.1-113.0 108.4 30.5 69.8 28.9 112 150 A S E -BD 32 119A 0 -80,-2.7 -80,-2.1 -2,-0.6 2,-0.5 -0.855 16.4-177.7 -97.6 105.6 33.0 72.6 28.1 113 151 A D E >> - 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