==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 21-JUN-12 4FOY . COMPND 2 MOLECULE: SIALIDASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR P.BREAR . 658 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25287.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 393 59.7 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 . 239 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 . 65 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 6.5 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 8 3 2 6 9 2 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 2 3 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 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 0 118 0, 0.0 174,-0.1 0, 0.0 176,-0.0 0.000 360.0 360.0 360.0 162.0 38.8 -24.4 -26.8 2 40 A S - 0 0 95 1,-0.1 2,-0.1 2,-0.0 0, 0.0 -0.507 360.0 -92.9 -88.4 159.2 38.7 -24.1 -23.0 3 41 A P - 0 0 42 0, 0.0 170,-0.2 0, 0.0 3,-0.1 -0.350 13.9-145.4 -73.9 153.9 37.9 -20.8 -21.2 4 42 A I S S+ 0 0 47 168,-2.7 2,-0.3 1,-0.3 169,-0.2 0.625 91.4 18.2 -85.9 -17.1 40.5 -18.3 -20.1 5 43 A F E +A 172 0A 19 167,-1.2 167,-2.1 2,-0.0 2,-0.3 -0.976 64.9 176.9-154.2 140.3 38.3 -17.5 -17.1 6 44 A Q E +A 171 0A 134 -2,-0.3 2,-0.3 165,-0.2 165,-0.2 -0.952 13.3 152.2-150.1 126.1 35.5 -19.3 -15.4 7 45 A G E +A 170 0A 16 163,-2.4 163,-2.8 -2,-0.3 2,-0.3 -0.919 10.5 172.4-145.8 169.1 33.6 -18.3 -12.2 8 46 A G E +A 169 0A 31 -2,-0.3 161,-0.2 161,-0.2 160,-0.2 -0.978 45.3 62.9-168.8 179.8 30.2 -18.8 -10.6 9 47 A S E + 0 0 102 159,-1.1 2,-0.6 -2,-0.3 159,-0.2 0.898 61.3 162.6 55.8 46.3 27.8 -18.4 -7.8 10 48 A Y E -A 167 0A 37 157,-2.6 157,-2.9 -3,-0.1 2,-0.6 -0.858 27.4-153.7 -96.4 123.0 28.0 -14.6 -7.8 11 49 A Q E -A 166 0A 112 -2,-0.6 2,-0.9 155,-0.2 155,-0.2 -0.841 2.6-156.7 -95.2 124.4 25.2 -12.8 -6.0 12 50 A L E +A 165 0A 1 153,-2.8 153,-2.5 -2,-0.6 2,-0.5 -0.828 23.6 163.5-102.1 95.2 24.6 -9.3 -7.4 13 51 A N E S-A 164 0A 85 -2,-0.9 151,-0.2 2,-0.5 -1,-0.1 -0.524 76.1 -68.7-113.3 65.0 22.9 -7.4 -4.6 14 52 A N S S+ 0 0 75 149,-2.2 2,-0.3 -2,-0.5 150,-0.1 0.879 116.2 97.0 51.2 41.3 23.3 -3.8 -5.7 15 53 A K S S- 0 0 154 148,-0.5 -2,-0.5 136,-0.1 -1,-0.1 -0.808 72.8-128.0-158.7 115.3 27.0 -4.1 -5.1 16 54 A S - 0 0 32 -2,-0.3 2,-0.5 -4,-0.1 135,-0.2 -0.179 13.5-137.3 -66.8 155.7 29.5 -4.8 -7.8 17 55 A I E -F 150 0B 48 133,-2.3 133,-2.5 135,-0.1 2,-0.6 -0.966 13.9-137.4-114.5 126.9 32.1 -7.6 -7.6 18 56 A D E +F 149 0B 94 -2,-0.5 131,-0.2 131,-0.2 3,-0.1 -0.732 31.9 162.1 -87.9 120.9 35.6 -6.9 -8.8 19 57 A I > + 0 0 3 129,-2.7 4,-2.1 -2,-0.6 5,-0.3 0.078 37.5 117.8-120.5 23.6 37.2 -9.7 -10.9 20 58 A S H > S+ 0 0 14 128,-0.5 4,-2.2 1,-0.2 5,-0.5 0.913 75.1 48.5 -55.2 -51.0 40.0 -7.6 -12.4 21 59 A S H 4 S+ 0 0 98 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.834 115.5 46.1 -64.2 -32.1 42.9 -9.6 -10.9 22 60 A L H 4 S+ 0 0 90 -3,-0.2 -1,-0.2 126,-0.1 -2,-0.2 0.839 128.2 19.5 -75.1 -35.0 41.3 -12.9 -12.1 23 61 A L H >X S+ 0 0 0 -4,-2.1 3,-2.3 125,-0.1 4,-0.9 0.844 100.7 73.5-109.6 -42.9 40.4 -11.8 -15.6 24 62 A L G >< S+ 0 0 43 -4,-2.2 3,-0.8 -5,-0.3 -3,-0.1 0.847 100.2 45.9 -57.0 -44.3 42.2 -8.8 -17.1 25 63 A D G 34 S+ 0 0 126 -5,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.407 106.9 62.5 -80.3 5.2 45.6 -10.4 -17.7 26 64 A K G <4 S+ 0 0 77 -3,-2.3 2,-0.3 2,-0.0 -1,-0.2 0.672 81.2 96.6 -94.8 -24.2 43.9 -13.4 -19.3 27 65 A L << + 0 0 23 -4,-0.9 2,-0.3 -3,-0.8 5,-0.1 -0.502 50.5 155.7 -71.0 127.2 42.4 -11.4 -22.1 28 66 A S + 0 0 72 -2,-0.3 3,-0.2 3,-0.2 -3,-0.0 -0.994 35.5 22.2-155.6 147.6 44.4 -11.5 -25.3 29 67 A G S S- 0 0 54 -2,-0.3 111,-0.2 1,-0.2 146,-0.1 -0.124 87.4 -83.2 79.4 176.2 43.9 -11.1 -29.0 30 68 A E S S+ 0 0 104 144,-0.1 2,-0.4 109,-0.1 109,-0.3 0.460 101.5 74.7-103.0 -2.1 41.0 -9.2 -30.6 31 69 A S + 0 0 21 -3,-0.2 2,-0.3 82,-0.1 82,-0.2 -0.928 55.8 169.1-115.5 137.0 38.2 -11.8 -30.6 32 70 A Q E -B 112 0A 1 80,-2.0 80,-3.3 -2,-0.4 2,-0.4 -0.993 21.8-155.3-146.0 151.8 36.3 -12.9 -27.4 33 71 A T E -BC 111 173A 0 140,-1.9 140,-2.2 -2,-0.3 2,-0.5 -0.996 8.3-161.4-127.1 133.4 33.2 -14.9 -26.4 34 72 A V E -BC 110 172A 1 76,-2.8 76,-2.9 -2,-0.4 2,-0.5 -0.961 4.9-171.8-111.9 128.5 31.3 -14.4 -23.1 35 73 A V E +BC 109 171A 17 136,-2.7 136,-2.6 -2,-0.5 2,-0.4 -0.983 13.0 173.8-120.5 121.0 29.1 -17.1 -21.8 36 74 A M E -BC 108 170A 0 72,-3.0 72,-3.5 -2,-0.5 2,-0.6 -0.987 23.3-164.0-137.0 125.3 26.9 -16.2 -18.9 37 75 A K E +BC 107 169A 15 132,-2.7 132,-1.7 -2,-0.4 131,-1.4 -0.950 34.4 160.7-103.5 119.2 24.1 -18.0 -17.0 38 76 A F E -BC 106 167A 0 68,-2.1 68,-2.8 -2,-0.6 2,-0.4 -0.942 32.9-146.0-143.9 156.1 22.3 -15.5 -14.9 39 77 A K E + C 0 166A 60 127,-2.6 127,-2.5 -2,-0.3 2,-0.1 -0.945 17.2 167.2-120.5 144.0 19.0 -14.8 -13.1 40 78 A A + 0 0 1 64,-0.4 125,-0.1 -2,-0.4 64,-0.1 -0.615 13.8 151.2-153.1 93.1 17.3 -11.6 -12.6 41 79 A D S S+ 0 0 47 1,-0.2 124,-0.1 -2,-0.1 56,-0.1 0.493 84.5 34.4-101.7 -5.1 13.7 -11.9 -11.3 42 80 A K S S+ 0 0 133 122,-0.3 -1,-0.2 55,-0.1 28,-0.1 -0.327 86.3 173.8-137.2 54.4 13.8 -8.5 -9.6 43 81 A P - 0 0 20 0, 0.0 122,-0.1 0, 0.0 120,-0.1 -0.198 31.5-117.7 -68.8 154.2 15.9 -6.3 -11.9 44 82 A N - 0 0 57 120,-0.2 3,-0.2 118,-0.2 120,-0.1 -0.298 42.8 -93.2 -70.8 170.0 16.6 -2.6 -11.5 45 83 A S S S+ 0 0 79 1,-0.3 25,-1.8 24,-0.2 2,-0.3 0.881 111.8 5.0 -56.0 -43.4 15.4 -0.4 -14.4 46 84 A L E S+G 69 0B 57 23,-0.2 2,-0.4 116,-0.2 -1,-0.3 -0.949 81.0 167.0-145.9 120.7 18.8 -0.5 -16.1 47 85 A Q E -G 68 0B 1 21,-2.5 21,-2.5 -2,-0.3 2,-0.5 -0.995 30.2-132.1-142.8 143.1 21.6 -2.7 -14.9 48 86 A A E -G 67 0B 0 113,-3.1 19,-0.3 -2,-0.4 115,-0.2 -0.794 11.8-173.1 -91.8 130.9 25.0 -4.0 -16.1 49 87 A L E S+ 0 0 3 17,-2.8 102,-2.0 -2,-0.5 2,-0.3 0.847 76.7 13.0 -82.6 -39.8 25.7 -7.7 -15.7 50 88 A F E -GH 66 150B 0 16,-1.3 16,-2.4 100,-0.3 2,-0.3 -0.999 68.6-175.3-143.6 138.4 29.3 -7.5 -16.8 51 89 A G E -GH 65 149B 0 98,-2.9 98,-3.1 -2,-0.3 2,-0.4 -0.993 18.4-172.2-137.9 143.6 31.7 -4.6 -17.4 52 90 A L E +GH 64 148B 0 12,-2.7 12,-3.3 -2,-0.3 2,-0.3 -0.983 37.0 162.9-123.2 121.5 35.2 -4.0 -18.6 53 91 A S E -GH 63 147B 0 94,-2.2 93,-2.8 -2,-0.4 94,-1.9 -0.942 52.1-122.5-141.0 156.6 36.2 -0.3 -18.0 54 92 A N - 0 0 3 8,-2.6 102,-0.5 5,-0.4 8,-0.3 -0.921 32.4-170.8 -86.1 111.1 38.8 2.4 -17.7 55 93 A S + 0 0 17 -2,-0.7 102,-0.3 89,-0.3 -1,-0.1 0.391 43.3 116.1 -89.9 4.2 37.9 3.5 -14.2 56 94 A K S > S- 0 0 89 88,-0.2 3,-1.9 100,-0.2 100,-0.3 -0.360 77.3 -88.9 -81.7 152.6 40.2 6.5 -14.3 57 95 A A T 3 S+ 0 0 84 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 -0.311 113.6 22.1 -53.4 131.4 39.2 10.2 -14.1 58 96 A G T 3 S+ 0 0 63 -3,-0.1 -1,-0.2 98,-0.0 3,-0.1 0.413 106.9 81.4 90.2 -1.2 38.4 11.6 -17.5 59 97 A F X + 0 0 63 -3,-1.9 3,-1.5 1,-0.1 -5,-0.4 -0.161 42.5 131.2-127.9 40.0 37.7 8.3 -19.2 60 98 A K T 3 S+ 0 0 96 1,-0.3 -1,-0.1 95,-0.1 -3,-0.1 0.666 73.5 56.0 -70.3 -16.6 34.1 7.6 -18.1 61 99 A N T 3 S+ 0 0 45 -3,-0.1 2,-0.6 1,-0.1 -1,-0.3 0.025 83.4 94.9-104.8 26.1 33.1 6.8 -21.7 62 100 A N < + 0 0 1 -3,-1.5 -8,-2.6 -8,-0.3 2,-0.3 -0.797 61.9 101.8-115.8 86.5 35.8 4.1 -22.1 63 101 A Y E -GI 53 79B 1 16,-0.7 16,-2.5 -2,-0.6 2,-0.4 -0.995 55.4-139.0-159.7 158.2 34.0 0.8 -21.3 64 102 A F E +GI 52 78B 0 -12,-3.3 -12,-2.7 -2,-0.3 2,-0.3 -0.959 32.7 172.9-112.6 140.3 32.4 -2.4 -22.6 65 103 A S E -GI 51 77B 0 12,-2.1 12,-1.8 -2,-0.4 2,-0.5 -0.998 32.7-147.7-145.6 148.9 29.3 -3.6 -20.8 66 104 A I E +GI 50 76B 0 -16,-2.4 -17,-2.8 -2,-0.3 -16,-1.3 -0.989 39.3 174.6-107.8 119.3 26.6 -6.3 -21.1 67 105 A F E -GI 48 75B 11 8,-2.4 8,-2.4 -2,-0.5 2,-0.3 -0.816 20.2-162.8-125.3 164.9 23.4 -4.7 -19.8 68 106 A M E -GI 47 74B 0 -21,-2.5 -21,-2.5 -2,-0.3 2,-0.3 -0.948 10.8-140.7-138.9 161.1 19.7 -5.4 -19.4 69 107 A R E > -G 46 0B 96 4,-2.2 3,-2.3 -2,-0.3 -23,-0.2 -0.846 30.6-112.5-116.5 160.7 16.5 -3.4 -18.8 70 108 A D T 3 S+ 0 0 58 -25,-1.8 -24,-0.1 -2,-0.3 -25,-0.1 0.549 115.5 70.1 -70.5 -2.8 13.5 -4.3 -16.6 71 109 A S T 3 S- 0 0 32 -26,-0.3 541,-0.6 2,-0.1 22,-0.3 0.567 122.8-105.0 -79.2 -11.4 11.6 -4.5 -19.9 72 110 A G S < S+ 0 0 1 -3,-2.3 22,-2.3 1,-0.3 23,-0.9 0.418 73.2 146.6 96.9 0.9 13.6 -7.6 -20.7 73 111 A E - 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0 0 4 -23,-0.9 2,-0.3 -24,-0.1 28,-0.0 -0.751 59.6-142.2-119.7 159.0 14.9 -12.4 -21.4 96 134 A W - 0 0 3 -2,-0.3 -56,-0.3 1,-0.1 10,-0.1 -0.868 14.0-179.2-107.7 151.4 12.9 -14.5 -19.0 97 135 A G - 0 0 0 1,-0.4 7,-2.2 -2,-0.3 2,-0.3 0.769 62.5 -3.4-111.2 -60.6 12.4 -13.5 -15.4 98 136 A K E -K 103 0C 58 5,-0.3 -1,-0.4 508,-0.1 2,-0.3 -0.970 49.9-171.3-138.4 151.3 10.4 -16.1 -13.5 99 137 A H E > S-K 102 0C 28 3,-2.4 3,-0.8 -2,-0.3 508,-0.1 -0.967 81.2 -6.9-145.6 125.4 8.6 -19.4 -14.4 100 138 A K T 3 S- 0 0 80 -2,-0.3 3,-0.1 505,-0.3 506,-0.1 0.880 131.2 -56.8 53.0 40.4 6.3 -21.2 -12.0 101 139 A G T 3 S+ 0 0 61 504,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.774 116.6 108.5 65.4 28.9 7.4 -18.8 -9.3 102 140 A Q E < S-K 99 0C 147 -3,-0.8 -3,-2.4 -61,-0.0 -1,-0.2 -1.000 77.3-102.9-135.1 138.7 11.1 -19.5 -9.7 103 141 A A E -K 98 0C 25 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.3 -0.357 39.5-127.2 -59.7 131.9 13.8 -17.3 -11.2 104 142 A V - 0 0 10 -7,-2.2 2,-1.0 -64,-0.1 -64,-0.4 -0.621 9.5-130.6 -83.8 134.8 14.8 -18.5 -14.7 105 143 A E - 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