==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 26-AUG-08 2JKB . COMPND 2 MOLECULE: SIALIDASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR H.GUT,S.J.KING,M.A.WALSH . 661 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25363.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 393 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 36.3 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 . 15 2.3 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 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 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 . 3 10 7 1 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 . 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 37 A L 0 0 92 0, 0.0 178,-0.0 0, 0.0 183,-0.0 0.000 360.0 360.0 360.0 142.2 34.2 -25.8 -27.7 2 38 A S + 0 0 100 2,-0.0 2,-0.3 1,-0.0 177,-0.0 0.527 360.0 37.1 -74.8 -7.8 37.5 -25.8 -29.5 3 39 A I S S- 0 0 75 174,-0.0 174,-0.1 172,-0.0 176,-0.0 -0.987 79.4-112.0-148.4 151.5 39.3 -23.8 -26.7 4 40 A S - 0 0 97 -2,-0.3 172,-0.3 1,-0.1 2,-0.1 -0.491 43.8 -94.9 -81.5 153.5 39.4 -23.5 -22.9 5 41 A P - 0 0 48 0, 0.0 170,-0.2 0, 0.0 3,-0.1 -0.379 15.4-150.1 -68.3 144.6 38.3 -20.3 -21.1 6 42 A I S S+ 0 0 39 168,-2.5 2,-0.3 1,-0.3 169,-0.2 0.641 90.8 14.7 -79.6 -21.7 40.8 -17.6 -20.1 7 43 A F E +A 174 0A 16 167,-1.2 167,-2.2 2,-0.0 2,-0.3 -0.966 67.5 174.8-152.4 137.8 38.5 -16.9 -17.1 8 44 A Q E +A 173 0A 114 -2,-0.3 2,-0.3 165,-0.2 165,-0.2 -0.975 12.2 152.7-146.8 135.2 35.7 -18.8 -15.5 9 45 A G E +A 172 0A 14 163,-2.4 163,-2.8 -2,-0.3 2,-0.3 -0.951 11.3 178.5-154.0 168.8 33.7 -17.9 -12.4 10 46 A G E +A 171 0A 30 -2,-0.3 161,-0.3 161,-0.3 160,-0.2 -0.935 48.0 58.1-164.6-178.9 30.4 -18.4 -10.8 11 47 A S E + 0 0 106 159,-1.4 2,-0.6 -2,-0.3 159,-0.2 0.835 61.7 164.4 49.1 43.5 27.9 -18.0 -8.0 12 48 A Y E -A 169 0A 37 157,-2.8 157,-2.8 -3,-0.1 2,-0.5 -0.806 26.1-153.3 -90.9 120.1 28.1 -14.2 -8.1 13 49 A Q E -A 168 0A 113 -2,-0.6 2,-0.9 155,-0.2 155,-0.2 -0.812 2.1-156.9 -89.9 124.6 25.3 -12.4 -6.3 14 50 A L E +A 167 0A 0 153,-2.8 153,-2.5 -2,-0.5 2,-0.4 -0.845 24.2 162.5-104.0 95.9 24.6 -8.9 -7.7 15 51 A N E S-A 166 0A 84 -2,-0.9 151,-0.2 2,-0.4 3,-0.1 -0.549 77.3 -69.6-113.7 64.0 22.9 -7.0 -4.8 16 52 A N S S+ 0 0 76 149,-2.2 2,-0.3 -2,-0.4 150,-0.1 0.889 114.6 99.9 50.7 44.3 23.4 -3.5 -6.0 17 53 A K S S- 0 0 144 148,-0.5 -2,-0.4 136,-0.1 -1,-0.1 -0.852 72.3-124.8-158.8 118.3 27.1 -3.7 -5.4 18 54 A S - 0 0 30 -2,-0.3 2,-0.5 -4,-0.1 135,-0.2 -0.209 13.0-140.3 -64.9 154.1 29.7 -4.4 -8.1 19 55 A I E -F 152 0B 49 133,-2.3 133,-2.7 135,-0.1 2,-0.6 -0.982 15.3-139.8-116.2 123.8 32.2 -7.3 -7.9 20 56 A D E +F 151 0B 103 -2,-0.5 131,-0.2 131,-0.2 3,-0.1 -0.752 30.5 164.6 -89.1 120.5 35.7 -6.4 -9.1 21 57 A I >> + 0 0 3 129,-2.4 4,-1.7 -2,-0.6 3,-0.6 0.056 37.0 119.7-117.7 22.1 37.3 -9.2 -11.2 22 58 A S H 3> S+ 0 0 17 128,-0.7 4,-2.1 1,-0.2 5,-0.5 0.911 73.7 48.2 -54.1 -51.1 40.1 -7.0 -12.6 23 59 A S H 34 S+ 0 0 103 1,-0.2 -1,-0.2 2,-0.2 4,-0.1 0.757 114.5 48.0 -66.6 -24.3 43.0 -9.0 -11.2 24 60 A L H <4 S+ 0 0 92 -3,-0.6 -1,-0.2 126,-0.1 -2,-0.2 0.774 126.9 18.3 -84.0 -29.0 41.5 -12.3 -12.5 25 61 A L H >X S+ 0 0 0 -4,-1.7 3,-1.6 -3,-0.4 4,-0.8 0.796 102.4 72.6-114.3 -42.0 40.6 -11.3 -16.0 26 62 A L G >< S+ 0 0 43 -4,-2.1 3,-1.0 -5,-0.3 -3,-0.1 0.882 101.3 44.7 -59.3 -47.3 42.4 -8.2 -17.4 27 63 A D G 34 S+ 0 0 127 -5,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.543 109.2 60.1 -74.8 -3.8 45.9 -9.6 -17.9 28 64 A K G <4 S+ 0 0 109 -3,-1.6 2,-0.3 2,-0.0 -1,-0.2 0.568 81.2 99.6 -95.7 -14.0 44.4 -12.8 -19.5 29 65 A L << + 0 0 25 -3,-1.0 2,-0.3 -4,-0.8 5,-0.1 -0.597 48.5 156.1 -72.0 130.1 42.7 -10.9 -22.3 30 66 A S + 0 0 74 -2,-0.3 3,-0.2 3,-0.2 -2,-0.0 -0.985 33.7 22.5-156.0 150.6 44.6 -11.1 -25.6 31 67 A G S S- 0 0 53 -2,-0.3 111,-0.2 1,-0.2 146,-0.1 -0.038 86.6 -80.0 75.8 174.7 44.0 -10.7 -29.3 32 68 A E S S+ 0 0 103 144,-0.1 2,-0.4 108,-0.1 109,-0.3 0.485 102.1 69.4 -97.8 -6.5 41.2 -9.0 -31.0 33 69 A S + 0 0 18 -3,-0.2 2,-0.3 82,-0.1 82,-0.2 -0.934 55.1 169.2-117.4 138.7 38.3 -11.6 -30.8 34 70 A Q E -B 114 0A 0 80,-1.9 80,-3.2 -2,-0.4 2,-0.4 -0.986 20.4-153.7-144.2 153.1 36.5 -12.7 -27.6 35 71 A T E -BC 113 175A 0 140,-1.9 140,-2.2 -2,-0.3 2,-0.5 -0.995 7.6-161.4-125.0 134.5 33.4 -14.6 -26.6 36 72 A V E -BC 112 174A 1 76,-2.6 76,-2.9 -2,-0.4 2,-0.5 -0.973 4.9-172.1-111.3 126.8 31.5 -14.1 -23.3 37 73 A V E +BC 111 173A 17 136,-2.8 136,-2.4 -2,-0.5 2,-0.4 -0.989 13.5 175.0-117.5 119.9 29.2 -16.9 -22.1 38 74 A M E -BC 110 172A 0 72,-2.8 72,-3.4 -2,-0.5 2,-0.5 -0.991 22.6-164.4-133.6 127.5 27.1 -15.9 -19.1 39 75 A K E +BC 109 171A 21 132,-2.8 132,-1.6 -2,-0.4 131,-1.3 -0.948 34.1 160.8-106.7 121.4 24.3 -17.8 -17.2 40 76 A F E -BC 108 169A 0 68,-2.3 68,-2.9 -2,-0.5 2,-0.4 -0.977 33.4-145.3-148.2 155.8 22.4 -15.3 -15.2 41 77 A K E + C 0 168A 69 127,-2.6 127,-2.4 -2,-0.3 66,-0.1 -0.937 17.6 166.6-121.3 141.1 19.2 -14.6 -13.3 42 78 A A + 0 0 1 64,-0.4 125,-0.1 -2,-0.4 64,-0.1 -0.567 13.2 151.5-153.6 89.5 17.4 -11.3 -12.9 43 79 A D S S+ 0 0 51 1,-0.2 124,-0.1 -2,-0.1 56,-0.1 0.484 84.9 33.4 -97.1 -2.9 13.8 -11.6 -11.6 44 80 A K S S+ 0 0 129 122,-0.3 -1,-0.2 55,-0.1 28,-0.1 -0.365 86.1 173.9-142.3 57.1 13.8 -8.1 -9.9 45 81 A P - 0 0 19 0, 0.0 122,-0.1 0, 0.0 120,-0.1 -0.300 31.5-116.7 -69.0 152.5 16.0 -6.1 -12.3 46 82 A N - 0 0 58 120,-0.2 3,-0.2 118,-0.2 26,-0.1 -0.263 40.9 -94.6 -69.3 170.1 16.6 -2.4 -12.0 47 83 A S S S+ 0 0 79 1,-0.3 25,-1.8 24,-0.2 2,-0.4 0.907 111.9 6.8 -58.4 -47.4 15.4 -0.1 -14.8 48 84 A L E S+G 71 0B 60 23,-0.2 2,-0.4 116,-0.2 -1,-0.3 -0.978 81.4 168.8-136.5 122.9 18.8 -0.2 -16.6 49 85 A Q E -G 70 0B 0 21,-2.6 21,-2.8 -2,-0.4 2,-0.5 -0.997 29.7-135.1-141.9 142.6 21.6 -2.4 -15.3 50 86 A A E -G 69 0B 1 113,-2.8 19,-0.3 -2,-0.4 115,-0.2 -0.807 12.9-174.3 -91.9 128.2 25.1 -3.5 -16.5 51 87 A L E S+ 0 0 1 17,-3.0 102,-1.8 -2,-0.5 2,-0.3 0.806 75.8 13.0 -85.1 -37.0 25.8 -7.2 -16.0 52 88 A F E -GH 68 152B 0 16,-1.4 16,-2.3 100,-0.2 2,-0.3 -0.998 69.1-176.0-145.8 136.3 29.4 -7.1 -17.1 53 89 A G E -GH 67 151B 0 98,-2.7 98,-2.7 -2,-0.3 2,-0.4 -0.987 18.4-173.1-136.2 143.2 31.8 -4.2 -17.7 54 90 A L E +GH 66 150B 0 12,-2.6 12,-2.9 -2,-0.3 2,-0.3 -0.967 36.6 162.6-124.7 121.6 35.3 -3.5 -18.9 55 91 A S E -GH 65 149B 0 94,-2.1 93,-2.6 -2,-0.4 94,-2.1 -0.942 52.9-121.4-141.7 154.8 36.2 0.1 -18.4 56 92 A N - 0 0 6 8,-2.6 102,-0.4 5,-0.4 8,-0.4 -0.915 34.3-172.5 -83.0 111.1 38.7 2.9 -18.1 57 93 A S + 0 0 10 -2,-0.8 102,-0.4 89,-0.3 -1,-0.1 0.376 42.2 114.7 -90.9 2.8 37.8 4.0 -14.6 58 94 A K S > S- 0 0 131 88,-0.2 3,-1.8 100,-0.2 100,-0.3 -0.362 78.9 -85.6 -81.4 153.6 40.1 7.0 -14.6 59 95 A A T 3 S+ 0 0 83 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 -0.293 115.1 22.9 -51.4 129.9 39.1 10.7 -14.4 60 96 A G T 3 S+ 0 0 62 -3,-0.1 -1,-0.2 98,-0.0 3,-0.1 0.451 105.9 82.1 91.3 3.6 38.3 12.0 -17.8 61 97 A F X + 0 0 62 -3,-1.8 3,-1.7 1,-0.1 -5,-0.4 -0.085 42.2 134.4-129.6 35.3 37.6 8.7 -19.4 62 98 A K T 3 S+ 0 0 107 1,-0.3 -1,-0.1 95,-0.1 -3,-0.1 0.705 74.5 51.0 -61.3 -22.7 33.9 8.1 -18.4 63 99 A N T 3 S+ 0 0 45 -3,-0.1 2,-0.7 1,-0.1 -1,-0.3 0.021 82.3 99.0-108.2 26.2 32.9 7.0 -22.0 64 100 A N < + 0 0 1 -3,-1.7 -8,-2.6 -8,-0.4 2,-0.3 -0.858 61.3 104.7-109.6 89.6 35.7 4.4 -22.5 65 101 A Y E -GI 55 81B 1 16,-1.0 16,-2.5 -2,-0.7 2,-0.4 -0.988 56.5-139.7-163.5 157.2 34.0 1.1 -21.7 66 102 A F E +GI 54 80B 0 -12,-2.9 -12,-2.6 -2,-0.3 2,-0.3 -0.956 33.3 174.3-113.3 136.9 32.5 -2.1 -22.9 67 103 A S E -GI 53 79B 3 12,-2.1 12,-1.6 -2,-0.4 2,-0.5 -0.993 33.5-148.2-141.5 152.5 29.3 -3.3 -21.2 68 104 A I E +GI 52 78B 0 -16,-2.3 -17,-3.0 -2,-0.3 -16,-1.4 -0.997 40.5 174.5-110.5 118.4 26.7 -6.0 -21.5 69 105 A F E -GI 50 77B 9 8,-2.5 8,-2.5 -2,-0.5 2,-0.3 -0.823 19.9-163.6-126.2 161.9 23.5 -4.4 -20.2 70 106 A M E -GI 49 76B 0 -21,-2.8 -21,-2.6 -2,-0.3 2,-0.3 -0.961 10.6-141.2-139.2 159.5 19.8 -5.1 -19.8 71 107 A R E > -G 48 0B 94 4,-2.0 3,-2.1 -2,-0.3 -23,-0.2 -0.825 30.7-113.6-113.2 159.0 16.6 -3.2 -19.2 72 108 A D T 3 S+ 0 0 60 -25,-1.8 -25,-0.1 -2,-0.3 -24,-0.1 0.524 114.5 71.0 -70.9 -2.4 13.6 -4.1 -17.0 73 109 A S T 3 S- 0 0 33 -26,-0.3 541,-0.6 2,-0.1 22,-0.3 0.541 123.3-103.1 -79.5 -11.6 11.7 -4.3 -20.3 74 110 A G S < S+ 0 0 1 -3,-2.1 22,-2.4 1,-0.3 23,-0.8 0.430 73.9 146.4 98.8 2.5 13.6 -7.5 -21.1 75 111 A E - 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