==== 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 4FOQ . 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) . 25337.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 397 60.3 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 . 244 37.1 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 . 1 0.2 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 . 66 10.0 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 . 13 2.0 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 8 7 3 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 4 2 1 2 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 0 134 0, 0.0 174,-0.0 0, 0.0 176,-0.0 0.000 360.0 360.0 360.0-173.6 38.4 -24.9 -26.3 2 40 A S - 0 0 87 1,-0.1 2,-0.0 2,-0.0 0, 0.0 -0.764 360.0-100.7-109.6 153.2 38.6 -24.1 -22.6 3 41 A P - 0 0 43 0, 0.0 170,-0.2 0, 0.0 3,-0.1 -0.304 7.9-147.2 -72.9 155.0 37.9 -20.9 -20.8 4 42 A I S S+ 0 0 46 168,-2.4 2,-0.3 1,-0.3 169,-0.2 0.570 92.8 21.2 -87.7 -16.6 40.6 -18.4 -19.6 5 43 A F E +A 172 0A 18 167,-1.2 167,-2.2 21,-0.1 2,-0.3 -0.973 64.7 171.0-153.1 139.8 38.3 -17.6 -16.8 6 44 A Q E +A 171 0A 123 -2,-0.3 2,-0.3 165,-0.2 165,-0.2 -0.950 12.3 149.2-152.0 127.0 35.4 -19.4 -15.1 7 45 A G E -A 170 0A 17 163,-2.4 163,-3.1 -2,-0.3 2,-0.3 -0.943 14.5-177.7-149.3 169.3 33.5 -18.5 -11.9 8 46 A G + 0 0 28 -2,-0.3 161,-0.3 161,-0.3 160,-0.2 -0.988 45.8 53.1-167.4 175.5 30.1 -18.9 -10.4 9 47 A S + 0 0 87 159,-0.4 2,-0.5 -2,-0.3 159,-0.3 0.975 59.9 164.2 48.5 64.2 27.5 -18.4 -7.7 10 48 A Y E -B 167 0A 39 157,-2.4 157,-2.5 -3,-0.1 2,-0.6 -0.937 29.0-146.1-104.3 131.6 27.8 -14.6 -7.4 11 49 A Q E -B 166 0A 118 -2,-0.5 2,-0.9 155,-0.2 155,-0.2 -0.865 6.2-158.4 -96.8 123.7 25.1 -12.7 -5.7 12 50 A L E +B 165 0A 1 153,-2.7 153,-2.5 -2,-0.6 2,-0.4 -0.844 23.7 161.5-102.6 97.5 24.5 -9.3 -7.1 13 51 A N E S-B 164 0A 80 -2,-0.9 151,-0.2 2,-0.4 3,-0.1 -0.571 77.8 -67.5-115.8 67.8 22.7 -7.3 -4.4 14 52 A N S S+ 0 0 75 149,-2.5 2,-0.3 -2,-0.4 150,-0.1 0.837 115.3 99.7 51.7 37.2 23.3 -3.7 -5.5 15 53 A K S S- 0 0 153 148,-0.4 -2,-0.4 -4,-0.1 -1,-0.1 -0.883 71.9-128.3-151.2 117.2 27.0 -4.1 -4.8 16 54 A S - 0 0 31 -2,-0.3 2,-0.5 -4,-0.1 135,-0.2 -0.217 13.7-137.2 -67.9 155.0 29.5 -4.8 -7.6 17 55 A I E -G 150 0B 47 133,-2.7 133,-2.6 135,-0.1 2,-0.6 -0.969 13.0-139.9-115.6 122.2 32.0 -7.6 -7.5 18 56 A D E +G 149 0B 94 -2,-0.5 131,-0.2 131,-0.2 3,-0.1 -0.713 32.0 160.8 -85.5 119.1 35.6 -6.9 -8.6 19 57 A I > + 0 0 3 129,-2.4 4,-1.9 -2,-0.6 3,-0.4 0.108 36.6 118.1-120.4 19.0 37.1 -9.8 -10.6 20 58 A S H > S+ 0 0 14 128,-0.7 4,-2.1 1,-0.2 5,-0.4 0.893 74.3 51.6 -51.4 -48.6 39.9 -7.7 -12.2 21 59 A S H 4 S+ 0 0 94 1,-0.2 4,-0.2 2,-0.2 -1,-0.2 0.856 114.0 44.8 -61.7 -36.1 42.7 -9.7 -10.6 22 60 A L H 4 S+ 0 0 90 -3,-0.4 -1,-0.2 126,-0.1 -2,-0.2 0.807 128.3 20.2 -75.6 -32.2 41.2 -13.0 -11.8 23 61 A L H >X S+ 0 0 0 -4,-1.9 3,-2.0 -3,-0.2 4,-1.1 0.831 99.7 74.9-112.3 -42.8 40.4 -11.9 -15.4 24 62 A L G >< S+ 0 0 45 -4,-2.1 3,-0.9 -5,-0.3 -3,-0.1 0.869 100.1 45.2 -53.3 -49.9 42.3 -8.9 -16.8 25 63 A D G 34 S+ 0 0 121 -5,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.557 107.6 62.6 -72.5 -5.8 45.7 -10.5 -17.4 26 64 A K G <4 S+ 0 0 85 -3,-2.0 -1,-0.2 2,-0.0 2,-0.2 0.750 80.0 98.2 -84.3 -29.0 43.9 -13.5 -19.0 27 65 A L << + 0 0 24 -4,-1.1 2,-0.3 -3,-0.9 5,-0.1 -0.432 50.2 157.4 -65.7 124.6 42.4 -11.4 -21.8 28 66 A S + 0 0 71 -2,-0.2 3,-0.2 3,-0.2 -2,-0.0 -0.998 36.2 17.6-151.7 148.5 44.4 -11.7 -25.0 29 67 A G S S- 0 0 58 -2,-0.3 111,-0.2 1,-0.2 146,-0.1 -0.106 87.4 -81.9 77.6 177.8 43.9 -11.2 -28.7 30 68 A E S S+ 0 0 101 144,-0.1 2,-0.4 109,-0.1 109,-0.2 0.442 101.4 75.1-102.8 -0.7 41.0 -9.3 -30.2 31 69 A S + 0 0 19 -3,-0.2 2,-0.3 82,-0.1 82,-0.2 -0.940 55.7 172.0-116.4 134.2 38.2 -11.9 -30.2 32 70 A Q E -C 112 0A 1 80,-1.8 80,-3.4 -2,-0.4 2,-0.4 -0.990 20.8-156.8-141.3 149.5 36.3 -12.9 -27.1 33 71 A T E -CD 111 173A 0 140,-1.9 140,-2.3 -2,-0.3 2,-0.5 -0.985 9.1-161.9-120.4 134.4 33.2 -15.0 -26.1 34 72 A V E -CD 110 172A 1 76,-2.8 76,-2.8 -2,-0.4 2,-0.5 -0.978 4.4-171.2-112.6 126.5 31.3 -14.4 -22.8 35 73 A V E +CD 109 171A 9 136,-3.0 136,-2.9 -2,-0.5 2,-0.4 -0.982 13.5 172.6-115.5 126.8 29.1 -17.2 -21.5 36 74 A M E -CD 108 170A 0 72,-2.8 72,-3.2 -2,-0.5 2,-0.6 -0.970 23.4-164.8-142.7 123.1 26.9 -16.3 -18.6 37 75 A K E +CD 107 169A 10 132,-2.9 132,-1.6 -2,-0.4 131,-1.1 -0.943 33.4 159.7-103.5 121.5 24.1 -18.1 -16.8 38 76 A F E -CD 106 167A 1 68,-2.1 68,-2.9 -2,-0.6 2,-0.4 -0.958 33.0-145.9-144.9 155.0 22.2 -15.6 -14.6 39 77 A K E + D 0 166A 53 127,-2.4 127,-2.6 -2,-0.3 2,-0.2 -0.947 16.6 169.5-120.2 144.9 18.9 -14.9 -12.8 40 78 A A + 0 0 1 64,-0.4 125,-0.1 -2,-0.4 64,-0.1 -0.639 14.3 151.3-153.7 92.0 17.2 -11.6 -12.4 41 79 A D S S+ 0 0 52 1,-0.2 124,-0.1 -2,-0.2 56,-0.1 0.460 84.0 33.7-102.4 -5.0 13.7 -11.8 -11.1 42 80 A K S S+ 0 0 142 122,-0.3 -1,-0.2 55,-0.1 28,-0.1 -0.305 86.5 174.3-137.9 54.3 13.7 -8.4 -9.4 43 81 A P - 0 0 19 0, 0.0 122,-0.1 0, 0.0 120,-0.1 -0.194 31.6-116.7 -69.2 154.0 15.9 -6.4 -11.7 44 82 A N - 0 0 58 120,-0.2 3,-0.3 118,-0.1 120,-0.1 -0.257 42.6 -93.7 -68.6 172.8 16.5 -2.7 -11.3 45 83 A S S S+ 0 0 78 1,-0.3 25,-2.1 24,-0.2 2,-0.3 0.899 111.3 4.4 -59.0 -44.8 15.3 -0.4 -14.2 46 84 A L E S+H 69 0B 56 23,-0.2 2,-0.3 116,-0.2 -1,-0.3 -0.944 81.1 165.1-144.9 118.7 18.7 -0.6 -16.0 47 85 A Q E -H 68 0B 0 21,-2.4 21,-2.5 -2,-0.3 2,-0.4 -0.992 31.1-131.4-141.7 145.4 21.6 -2.7 -14.7 48 86 A A E -H 67 0B 0 113,-2.8 19,-0.3 -2,-0.3 115,-0.2 -0.787 11.1-171.5 -93.1 132.6 24.9 -4.1 -16.0 49 87 A L E S+ 0 0 2 17,-2.8 102,-1.9 -2,-0.4 2,-0.3 0.825 76.7 13.4 -84.6 -36.4 25.6 -7.7 -15.5 50 88 A F E -HI 66 150B 0 16,-1.4 16,-2.5 100,-0.3 2,-0.3 -0.997 67.8-175.1-146.4 142.6 29.2 -7.5 -16.6 51 89 A G E -HI 65 149B 0 98,-2.7 98,-3.1 -2,-0.3 2,-0.4 -0.998 18.0-172.6-144.0 143.4 31.7 -4.7 -17.2 52 90 A L E +HI 64 148B 0 12,-2.8 12,-3.5 -2,-0.3 2,-0.3 -0.974 37.6 159.8-129.6 116.4 35.2 -4.1 -18.4 53 91 A S E -HI 63 147B 1 94,-2.3 93,-2.7 -2,-0.4 94,-1.8 -0.937 53.3-119.6-142.2 157.2 36.2 -0.5 -17.9 54 92 A N - 0 0 6 8,-2.6 102,-0.5 5,-0.4 8,-0.3 -0.901 31.7-170.1 -86.4 108.1 38.7 2.2 -17.5 55 93 A S + 0 0 16 -2,-0.8 102,-0.3 89,-0.3 -1,-0.1 0.383 43.9 117.1 -84.5 6.4 37.9 3.4 -14.0 56 94 A K S > S- 0 0 113 88,-0.2 3,-2.1 100,-0.2 100,-0.3 -0.381 77.0 -88.9 -83.1 152.0 40.1 6.5 -14.2 57 95 A A T 3 S+ 0 0 83 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 -0.279 114.5 20.5 -50.0 130.2 39.2 10.2 -14.0 58 96 A G T 3 S+ 0 0 42 -3,-0.1 -1,-0.3 1,-0.0 3,-0.2 0.370 106.6 82.7 89.7 -5.8 38.4 11.5 -17.5 59 97 A F X + 0 0 73 -3,-2.1 3,-1.7 1,-0.1 -5,-0.4 -0.118 43.0 132.2-123.1 36.5 37.7 8.1 -19.1 60 98 A K T 3 S+ 0 0 81 1,-0.3 -1,-0.1 95,-0.1 -3,-0.1 0.679 74.1 52.6 -61.2 -20.4 34.1 7.6 -18.0 61 99 A N T 3 S+ 0 0 42 -3,-0.2 2,-0.6 1,-0.1 -1,-0.3 0.012 83.3 96.2-109.2 26.7 33.2 6.6 -21.6 62 100 A N < + 0 0 1 -3,-1.7 -8,-2.6 -8,-0.3 2,-0.3 -0.809 61.6 103.7-115.6 87.4 35.8 3.9 -22.0 63 101 A Y E -HJ 53 79B 1 -2,-0.6 16,-2.6 16,-0.6 2,-0.4 -0.996 55.5-139.1-159.2 156.8 34.0 0.7 -21.2 64 102 A F E +HJ 52 78B 0 -12,-3.5 -12,-2.8 -2,-0.3 2,-0.3 -0.954 32.9 172.3-111.0 141.2 32.4 -2.5 -22.3 65 103 A S E -HJ 51 77B 0 12,-2.0 12,-1.7 -2,-0.4 2,-0.6 -0.999 33.0-147.1-146.6 147.5 29.3 -3.7 -20.6 66 104 A I E +HJ 50 76B 0 -16,-2.5 -17,-2.8 -2,-0.3 -16,-1.4 -0.982 38.9 176.4-106.1 120.2 26.5 -6.3 -20.9 67 105 A F E -HJ 48 75B 8 8,-2.5 8,-2.5 -2,-0.6 2,-0.3 -0.826 19.7-165.3-123.8 163.1 23.4 -4.7 -19.6 68 106 A M E -HJ 47 74B 0 -21,-2.5 -21,-2.4 -2,-0.3 2,-0.3 -0.949 10.9-142.8-137.9 161.0 19.7 -5.5 -19.2 69 107 A R E > -H 46 0B 95 4,-2.1 3,-2.1 -2,-0.3 -23,-0.2 -0.851 31.7-111.0-117.9 162.4 16.5 -3.4 -18.6 70 108 A D T 3 S+ 0 0 58 -25,-2.1 -24,-0.1 -2,-0.3 -25,-0.1 0.493 114.8 71.8 -72.1 1.0 13.5 -4.3 -16.5 71 109 A S T 3 S- 0 0 32 -26,-0.3 541,-0.6 2,-0.1 22,-0.4 0.529 121.7-104.8 -81.9 -9.5 11.6 -4.5 -19.8 72 110 A G S < S+ 0 0 1 -3,-2.1 22,-2.2 1,-0.3 23,-0.7 0.363 74.7 144.9 95.1 -2.4 13.5 -7.7 -20.5 73 111 A E - 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