==== 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 4FOW . 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) . 25301.0 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 . 5 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 242 36.8 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 . 0 0.0 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 . 70 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 7.0 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 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 . 4 9 7 3 2 6 8 4 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 3 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 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 0 137 0, 0.0 174,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 163.2 38.5 -25.1 -26.0 2 40 A S - 0 0 100 1,-0.1 2,-0.1 2,-0.1 0, 0.0 -0.090 360.0-114.0 -62.4 148.5 39.1 -24.1 -22.3 3 41 A P - 0 0 44 0, 0.0 170,-0.3 0, 0.0 3,-0.1 -0.502 9.1-144.1 -74.4 149.8 37.9 -20.8 -20.7 4 42 A I S S+ 0 0 45 168,-2.6 2,-0.3 1,-0.3 169,-0.2 0.563 91.4 19.2 -85.4 -12.7 40.6 -18.3 -19.7 5 43 A F E +A 172 0A 17 167,-1.2 167,-2.0 2,-0.0 2,-0.4 -0.946 65.6 177.0-156.5 135.6 38.3 -17.6 -16.7 6 44 A Q E +A 171 0A 128 -2,-0.3 2,-0.3 165,-0.2 165,-0.2 -0.984 12.0 156.5-143.3 130.4 35.5 -19.4 -15.0 7 45 A G E -A 170 0A 16 163,-2.5 163,-3.0 -2,-0.4 2,-0.3 -0.961 13.2-169.3-148.9 163.8 33.5 -18.4 -11.9 8 46 A G E +A 169 0A 32 -2,-0.3 161,-0.3 161,-0.2 160,-0.2 -0.982 49.0 34.2-160.0 164.8 30.2 -19.0 -10.3 9 47 A S E + 0 0 94 159,-1.0 2,-0.5 -2,-0.3 159,-0.2 0.960 60.5 165.6 46.2 65.5 27.5 -18.3 -7.7 10 48 A Y E -A 167 0A 39 157,-2.4 157,-2.3 -3,-0.1 2,-0.5 -0.920 26.4-147.3-100.6 132.1 27.9 -14.5 -7.5 11 49 A Q E -A 166 0A 113 -2,-0.5 2,-0.8 155,-0.2 155,-0.2 -0.876 4.6-157.9 -97.8 129.6 25.1 -12.7 -5.8 12 50 A L E +A 165 0A 0 153,-2.9 153,-2.7 -2,-0.5 2,-0.3 -0.902 22.9 162.8-106.9 102.4 24.5 -9.2 -7.1 13 51 A N E S-A 164 0A 81 -2,-0.8 151,-0.2 2,-0.5 3,-0.1 -0.545 78.9 -65.9-120.4 64.7 22.7 -7.3 -4.4 14 52 A N S S+ 0 0 79 149,-2.2 2,-0.3 -2,-0.3 150,-0.1 0.843 116.7 100.1 53.1 38.2 23.2 -3.7 -5.5 15 53 A K S S- 0 0 149 148,-0.5 -2,-0.5 -4,-0.1 -1,-0.1 -0.871 70.7-130.5-152.2 115.4 26.9 -4.1 -4.9 16 54 A S - 0 0 32 -2,-0.3 2,-0.5 -4,-0.1 135,-0.2 -0.192 14.5-136.7 -66.1 156.3 29.4 -4.8 -7.7 17 55 A I E -F 150 0B 45 133,-2.5 133,-2.4 135,-0.1 2,-0.5 -0.974 13.0-138.2-118.1 122.1 32.0 -7.6 -7.4 18 56 A D E +F 149 0B 95 -2,-0.5 131,-0.2 131,-0.2 3,-0.1 -0.681 33.4 159.5 -83.3 121.6 35.5 -6.9 -8.5 19 57 A I > + 0 0 3 129,-2.6 4,-2.1 -2,-0.5 5,-0.3 0.102 35.5 119.0-124.0 18.7 37.1 -9.7 -10.5 20 58 A S H > S+ 0 0 13 128,-0.7 4,-2.5 1,-0.2 5,-0.4 0.910 75.0 49.2 -50.3 -52.9 39.9 -7.6 -12.2 21 59 A S H 4 S+ 0 0 95 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.842 114.7 46.0 -62.1 -35.3 42.8 -9.6 -10.6 22 60 A L H 4 S+ 0 0 90 -3,-0.3 -1,-0.2 126,-0.1 -2,-0.2 0.831 128.8 19.4 -73.2 -33.3 41.2 -12.9 -11.7 23 61 A L H >X S+ 0 0 0 -4,-2.1 3,-1.9 -3,-0.2 4,-0.8 0.837 101.8 73.4-110.8 -41.5 40.3 -11.9 -15.3 24 62 A L G >< S+ 0 0 42 -4,-2.5 3,-1.1 -5,-0.3 -3,-0.1 0.870 100.2 44.2 -57.5 -49.5 42.2 -8.9 -16.7 25 63 A D G 34 S+ 0 0 126 -5,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.464 107.2 63.3 -76.5 1.9 45.6 -10.3 -17.3 26 64 A K G <4 S+ 0 0 80 -3,-1.9 2,-0.3 2,-0.0 -1,-0.2 0.659 80.8 99.7 -91.9 -20.3 44.0 -13.5 -18.8 27 65 A L << + 0 0 24 -3,-1.1 2,-0.3 -4,-0.8 5,-0.1 -0.474 49.3 157.7 -70.0 127.4 42.5 -11.4 -21.7 28 66 A S + 0 0 71 -2,-0.3 3,-0.2 3,-0.2 -3,-0.0 -0.991 35.2 19.9-156.0 147.0 44.5 -11.7 -24.9 29 67 A G S S- 0 0 57 -2,-0.3 111,-0.2 1,-0.2 146,-0.1 -0.095 85.9 -84.5 79.6 174.5 43.9 -11.2 -28.6 30 68 A E S S+ 0 0 101 144,-0.1 2,-0.5 109,-0.1 109,-0.2 0.415 101.8 75.7-101.8 -0.9 41.1 -9.3 -30.2 31 69 A S + 0 0 20 -3,-0.2 2,-0.3 82,-0.1 82,-0.2 -0.953 56.6 172.0-115.6 130.4 38.3 -11.9 -30.2 32 70 A Q E -B 112 0A 1 80,-1.5 80,-3.3 -2,-0.5 2,-0.4 -0.975 20.4-157.1-136.4 149.8 36.4 -12.9 -27.0 33 71 A T E -BC 111 173A 0 140,-2.0 140,-2.3 -2,-0.3 2,-0.5 -0.987 8.9-161.9-121.8 135.2 33.4 -15.0 -26.1 34 72 A V E -BC 110 172A 0 76,-2.7 76,-2.5 -2,-0.4 2,-0.5 -0.984 3.7-170.6-114.6 124.6 31.4 -14.5 -22.8 35 73 A V E +BC 109 171A 13 136,-3.0 136,-2.9 -2,-0.5 2,-0.4 -0.975 13.9 173.7-113.3 124.3 29.2 -17.2 -21.5 36 74 A M E -BC 108 170A 0 72,-2.9 72,-3.4 -2,-0.5 2,-0.5 -0.991 22.6-166.0-137.5 128.7 27.0 -16.2 -18.6 37 75 A K E +BC 107 169A 12 132,-3.2 132,-1.7 -2,-0.4 131,-1.3 -0.967 32.5 159.0-110.0 118.8 24.1 -18.0 -16.8 38 76 A F E -BC 106 167A 0 68,-1.9 68,-2.9 -2,-0.5 2,-0.3 -0.934 32.8-145.7-143.4 158.0 22.2 -15.6 -14.6 39 77 A K E + C 0 166A 57 127,-2.6 127,-2.4 -2,-0.3 66,-0.1 -0.929 17.5 167.2-122.9 149.0 18.9 -14.9 -12.8 40 78 A A + 0 0 1 64,-0.4 125,-0.1 57,-0.3 64,-0.1 -0.559 12.2 153.4-161.8 89.3 17.2 -11.6 -12.4 41 79 A D S S+ 0 0 50 1,-0.2 124,-0.1 -2,-0.1 56,-0.1 0.455 85.2 33.0-101.7 -3.7 13.6 -11.8 -11.1 42 80 A K S S+ 0 0 139 122,-0.2 -1,-0.2 55,-0.1 28,-0.1 -0.311 86.3 173.8-140.1 56.3 13.6 -8.4 -9.5 43 81 A P - 0 0 17 0, 0.0 122,-0.1 0, 0.0 120,-0.1 -0.198 32.7-114.1 -68.5 154.5 15.9 -6.4 -11.8 44 82 A N - 0 0 57 120,-0.2 3,-0.3 118,-0.1 120,-0.1 -0.236 42.8 -93.3 -68.3 173.5 16.6 -2.7 -11.4 45 83 A S S S+ 0 0 77 1,-0.3 25,-2.0 24,-0.2 2,-0.4 0.899 111.7 3.7 -58.1 -45.9 15.3 -0.4 -14.3 46 84 A L E S+G 69 0B 57 23,-0.2 2,-0.4 116,-0.2 -1,-0.3 -0.950 82.0 165.3-143.7 120.2 18.7 -0.6 -16.1 47 85 A Q E -G 68 0B 0 21,-2.5 21,-2.5 -2,-0.4 2,-0.4 -0.996 31.0-130.9-142.6 144.1 21.5 -2.7 -14.8 48 86 A A E -G 67 0B 0 113,-2.7 19,-0.3 -2,-0.4 115,-0.2 -0.759 11.4-171.3 -90.7 137.2 24.9 -4.0 -16.0 49 87 A L E S+ 0 0 1 17,-3.0 102,-1.7 -2,-0.4 2,-0.3 0.820 76.0 13.4 -89.5 -37.4 25.6 -7.7 -15.5 50 88 A F E -GH 66 150B 0 16,-1.4 16,-2.5 100,-0.3 2,-0.3 -0.998 68.1-175.4-143.6 141.7 29.3 -7.5 -16.6 51 89 A G E -GH 65 149B 0 98,-3.0 98,-3.3 -2,-0.3 2,-0.4 -0.994 18.3-173.5-141.8 143.5 31.7 -4.7 -17.1 52 90 A L E +GH 64 148B 0 12,-2.8 12,-3.4 -2,-0.3 2,-0.3 -0.989 37.0 156.7-127.1 125.6 35.2 -4.1 -18.3 53 91 A S E -GH 63 147B 0 94,-2.4 93,-2.9 -2,-0.4 94,-1.9 -0.982 54.0-116.6-150.1 157.1 36.2 -0.4 -17.9 54 92 A N - 0 0 6 8,-2.6 102,-0.5 5,-0.3 8,-0.3 -0.896 32.2-169.6 -86.3 109.3 38.8 2.3 -17.5 55 93 A S + 0 0 14 -2,-0.8 102,-0.5 89,-0.3 -1,-0.1 0.377 44.1 116.6 -83.9 7.0 37.8 3.4 -14.0 56 94 A K S > S- 0 0 114 88,-0.2 3,-2.1 100,-0.2 100,-0.3 -0.367 76.5 -86.1 -87.5 155.6 40.1 6.5 -14.1 57 95 A A T 3 S+ 0 0 84 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 -0.263 114.4 19.4 -51.8 131.9 39.2 10.2 -14.0 58 96 A G T 3 S+ 0 0 62 -3,-0.1 -1,-0.3 1,-0.0 3,-0.2 0.343 105.6 85.9 89.6 -7.2 38.4 11.6 -17.4 59 97 A F X + 0 0 66 -3,-2.1 3,-1.5 1,-0.1 -5,-0.3 -0.129 41.0 132.5-121.2 37.5 37.7 8.2 -19.0 60 98 A K T 3 S+ 0 0 82 1,-0.3 -1,-0.1 95,-0.1 -3,-0.1 0.726 73.9 52.5 -54.8 -29.4 34.0 7.7 -18.1 61 99 A N T 3 S+ 0 0 60 -3,-0.2 2,-0.5 1,-0.1 -1,-0.3 -0.061 84.2 95.8-107.6 30.9 33.1 6.7 -21.6 62 100 A N < + 0 0 1 -3,-1.5 -8,-2.6 -8,-0.3 2,-0.3 -0.815 60.9 100.6-119.6 87.4 35.7 4.0 -21.9 63 101 A Y E -GI 53 79B 0 16,-0.8 16,-2.8 -2,-0.5 2,-0.4 -0.991 56.3-137.7-161.6 154.7 34.1 0.7 -21.1 64 102 A F E +GI 52 78B 0 -12,-3.4 -12,-2.8 -2,-0.3 2,-0.3 -0.954 33.2 173.7-108.6 140.8 32.5 -2.5 -22.3 65 103 A S E -GI 51 77B 1 12,-2.1 12,-1.8 -2,-0.4 2,-0.5 -0.997 32.1-147.1-144.7 148.5 29.3 -3.7 -20.6 66 104 A I E +GI 50 76B 0 -16,-2.5 -17,-3.0 -2,-0.3 -16,-1.4 -0.988 39.1 176.0-106.9 120.3 26.6 -6.3 -20.9 67 105 A F E -GI 48 75B 10 8,-3.0 8,-2.4 -2,-0.5 2,-0.3 -0.849 20.6-165.4-126.8 163.4 23.4 -4.7 -19.7 68 106 A M E -GI 47 74B 0 -21,-2.5 -21,-2.5 -2,-0.3 2,-0.3 -0.931 11.2-142.1-137.9 161.8 19.7 -5.5 -19.3 69 107 A R E > -G 46 0B 92 4,-2.2 3,-1.9 -2,-0.3 -23,-0.2 -0.833 31.6-111.0-116.8 163.9 16.5 -3.5 -18.6 70 108 A D T 3 S+ 0 0 59 -25,-2.0 -24,-0.1 -2,-0.3 -25,-0.1 0.472 114.9 70.9 -74.8 2.4 13.5 -4.4 -16.5 71 109 A S T 3 S- 0 0 32 -26,-0.3 541,-0.6 2,-0.1 22,-0.4 0.491 122.9-103.7 -84.8 -8.5 11.6 -4.6 -19.8 72 110 A G S < S+ 0 0 2 -3,-1.9 22,-2.3 1,-0.3 23,-0.8 0.421 74.6 146.1 95.5 0.3 13.5 -7.8 -20.6 73 111 A E - 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0 0 5 -23,-0.8 2,-0.3 -24,-0.1 -21,-0.0 -0.747 58.8-142.2-120.1 158.8 14.9 -12.5 -21.3 96 134 A W + 0 0 3 -2,-0.3 -56,-0.2 1,-0.1 10,-0.1 -0.881 14.4 179.3-105.7 152.6 12.9 -14.6 -18.8 97 135 A G - 0 0 0 1,-0.4 7,-2.4 -2,-0.3 -57,-0.3 0.756 63.0 -2.8-110.8 -62.0 12.4 -13.6 -15.2 98 136 A K E -K 103 0C 59 5,-0.3 -1,-0.4 -57,-0.1 2,-0.3 -0.953 49.8-170.2-135.8 152.6 10.4 -16.2 -13.4 99 137 A H E > S-K 102 0C 29 3,-2.7 3,-1.8 -2,-0.3 508,-0.1 -0.954 81.2 -7.8-145.3 125.4 8.6 -19.5 -14.3 100 138 A K T 3 S- 0 0 82 -2,-0.3 3,-0.1 1,-0.3 506,-0.1 0.908 131.0 -56.2 53.7 43.0 6.2 -21.2 -11.9 101 139 A G T 3 S+ 0 0 59 504,-0.4 2,-0.4 1,-0.2 -1,-0.3 0.383 117.4 110.2 75.8 -5.3 7.3 -18.8 -9.2 102 140 A Q E < S-K 99 0C 145 -3,-1.8 -3,-2.7 1,-0.0 -1,-0.2 -0.861 76.7-103.2-109.9 141.2 11.0 -19.6 -9.6 103 141 A A E -K 98 0C 23 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.3 -0.316 38.9-127.0 -58.7 128.9 13.8 -17.4 -11.0 104 142 A V - 0 0 9 -7,-2.4 2,-1.0 -64,-0.1 -64,-0.4 -0.633 9.1-132.2 -82.7 131.9 14.8 -18.5 -14.5 105 143 A E - 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