==== 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 4FP3 . 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) . 25236.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 401 60.9 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 . 7 1.1 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 . 68 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 6.8 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 . 2 0.3 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 . 5 11 7 3 2 6 7 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 2 3 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 0 142 0, 0.0 174,-0.0 0, 0.0 176,-0.0 0.000 360.0 360.0 360.0-153.0 38.5 -24.5 -26.7 2 40 A S - 0 0 87 1,-0.0 2,-0.5 2,-0.0 172,-0.4 -0.818 360.0-110.5-112.9 141.7 39.2 -23.5 -23.1 3 41 A P - 0 0 42 0, 0.0 170,-0.2 0, 0.0 3,-0.1 -0.528 14.7-156.1 -68.4 118.8 37.9 -20.6 -21.0 4 42 A I S S+ 0 0 44 168,-1.2 2,-0.3 -2,-0.5 169,-0.2 0.752 86.5 17.8 -60.8 -24.8 40.6 -18.1 -20.2 5 43 A F E +A 172 0A 16 167,-1.2 167,-2.5 21,-0.1 2,-0.3 -0.995 66.7 173.7-149.8 145.6 38.4 -17.1 -17.3 6 44 A Q E +A 171 0A 115 -2,-0.3 2,-0.3 165,-0.2 165,-0.2 -0.931 7.7 159.7-156.7 125.4 35.6 -18.8 -15.4 7 45 A G E -A 170 0A 14 163,-2.4 163,-3.0 -2,-0.3 2,-0.3 -0.905 12.2-171.4-140.8 168.7 33.7 -17.7 -12.3 8 46 A G E +A 169 0A 37 -2,-0.3 161,-0.3 161,-0.2 160,-0.2 -0.997 49.0 40.7-167.2 159.3 30.4 -18.5 -10.7 9 47 A S E + 0 0 88 159,-2.1 2,-0.5 158,-0.4 159,-0.2 0.974 61.9 168.7 60.3 62.2 27.8 -17.9 -8.1 10 48 A Y E -A 167 0A 35 157,-2.6 157,-2.4 -3,-0.1 2,-0.5 -0.890 24.3-148.1-102.6 131.9 28.0 -14.1 -8.0 11 49 A Q E -A 166 0A 116 -2,-0.5 2,-0.9 155,-0.2 155,-0.2 -0.884 3.3-157.7-100.9 126.7 25.3 -12.2 -6.1 12 50 A L E +A 165 0A 1 153,-3.1 153,-2.0 -2,-0.5 2,-0.4 -0.780 24.7 160.1-105.2 90.0 24.4 -8.8 -7.5 13 51 A N E S-A 164 0A 89 -2,-0.9 151,-0.2 2,-0.5 3,-0.1 -0.404 78.9 -73.1-107.8 57.7 22.8 -6.8 -4.6 14 52 A N S S+ 0 0 71 149,-2.3 2,-0.4 -2,-0.4 150,-0.1 0.740 115.7 100.0 54.5 25.9 23.2 -3.3 -5.9 15 53 A K S S- 0 0 152 148,-0.3 -2,-0.5 -4,-0.1 -1,-0.2 -0.989 71.7-129.6-134.8 130.8 26.9 -3.6 -5.1 16 54 A S - 0 0 23 -2,-0.4 2,-0.5 -4,-0.1 135,-0.2 -0.465 11.7-135.2 -84.0 153.5 29.4 -4.4 -7.9 17 55 A I E -F 150 0B 50 133,-2.4 133,-1.6 -2,-0.1 2,-0.6 -0.901 11.4-140.1-111.5 129.7 32.0 -7.2 -7.9 18 56 A D E +F 149 0B 89 -2,-0.5 131,-0.2 131,-0.2 3,-0.1 -0.780 30.7 160.2 -96.0 119.5 35.6 -6.6 -9.0 19 57 A I >> + 0 0 2 129,-2.3 4,-2.3 -2,-0.6 3,-1.0 0.116 39.2 114.2-123.9 15.6 37.2 -9.4 -11.0 20 58 A S H 3> S+ 0 0 14 128,-0.6 4,-1.8 1,-0.2 5,-0.4 0.931 71.2 59.6 -47.9 -54.7 40.0 -7.3 -12.6 21 59 A S H 34 S+ 0 0 90 1,-0.2 -1,-0.2 2,-0.2 4,-0.1 0.714 115.3 37.3 -52.5 -24.1 42.8 -9.3 -10.8 22 60 A L H <4 S+ 0 0 90 -3,-1.0 4,-0.2 126,-0.1 -1,-0.2 0.830 127.1 26.6 -95.4 -41.7 41.5 -12.4 -12.4 23 61 A L H >X S+ 0 0 0 -4,-2.3 4,-1.3 2,-0.1 3,-0.9 0.861 98.3 74.0 -98.1 -40.6 40.4 -11.4 -15.9 24 62 A L T 3< S+ 0 0 52 -4,-1.8 3,-0.3 -5,-0.3 -3,-0.1 0.825 101.5 43.9 -55.1 -39.8 42.3 -8.4 -17.2 25 63 A D T 34 S+ 0 0 122 -5,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.768 107.7 60.9 -75.4 -24.1 45.7 -10.2 -17.8 26 64 A K T <4 S+ 0 0 100 -3,-0.9 -1,-0.2 -4,-0.2 -2,-0.2 0.829 82.7 100.3 -66.2 -32.2 43.9 -13.1 -19.5 27 65 A L < + 0 0 31 -4,-1.3 2,-0.3 -3,-0.3 5,-0.1 -0.374 47.0 144.3 -68.1 125.1 42.5 -10.9 -22.2 28 66 A S + 0 0 72 -2,-0.2 3,-0.2 3,-0.2 2,-0.1 -0.986 33.5 30.7-159.5 154.3 44.3 -11.0 -25.5 29 67 A G S S- 0 0 50 -2,-0.3 111,-0.2 1,-0.1 146,-0.1 -0.215 85.3 -84.8 83.6 177.3 43.7 -10.9 -29.3 30 68 A E S S+ 0 0 105 144,-0.1 2,-0.4 -2,-0.1 109,-0.2 0.456 102.5 73.9-103.3 -2.4 40.9 -9.0 -31.0 31 69 A S + 0 0 12 143,-0.3 2,-0.3 -3,-0.2 82,-0.2 -0.941 56.8 172.3-116.1 130.6 38.1 -11.7 -30.8 32 70 A Q E -B 112 0A 4 80,-2.1 80,-3.3 -2,-0.4 2,-0.4 -0.963 19.3-158.9-136.9 157.3 36.2 -12.5 -27.6 33 71 A T E -BC 111 173A 0 140,-1.8 140,-1.4 -2,-0.3 2,-0.4 -0.964 7.2-164.5-135.9 118.3 33.3 -14.6 -26.4 34 72 A V E -BC 110 172A 1 76,-2.3 76,-1.8 -2,-0.4 2,-0.4 -0.828 3.9-170.1 -96.3 137.5 31.4 -14.0 -23.2 35 73 A V E +BC 109 171A 19 136,-2.7 136,-2.9 -2,-0.4 2,-0.4 -0.979 10.7 178.2-130.3 123.5 29.1 -16.7 -21.9 36 74 A M E -BC 108 170A 0 72,-3.2 72,-3.2 -2,-0.4 2,-0.7 -0.954 21.7-167.3-137.7 113.8 26.9 -15.8 -19.0 37 75 A K E +BC 107 169A 20 132,-3.3 132,-2.1 -2,-0.4 131,-1.0 -0.889 34.9 159.6 -95.8 113.4 24.3 -17.7 -17.1 38 76 A F E -BC 106 167A 1 68,-2.1 68,-3.1 -2,-0.7 2,-0.4 -0.919 33.7-144.7-138.3 160.7 22.4 -15.2 -15.0 39 77 A K E + C 0 166A 65 127,-2.6 127,-2.5 -2,-0.3 2,-0.2 -0.976 19.0 165.4-124.9 136.6 19.1 -14.6 -13.1 40 78 A A + 0 0 2 64,-0.5 125,-0.1 -2,-0.4 64,-0.1 -0.701 14.4 147.5-153.4 99.6 17.2 -11.3 -12.7 41 79 A D S S+ 0 0 49 -2,-0.2 124,-0.1 1,-0.1 57,-0.1 0.428 83.1 35.6-110.8 -5.5 13.7 -11.3 -11.5 42 80 A K S S+ 0 0 136 122,-0.4 -1,-0.1 55,-0.1 28,-0.1 -0.205 82.8 160.5-137.4 52.0 13.8 -8.0 -9.6 43 81 A P - 0 0 18 0, 0.0 120,-0.1 0, 0.0 122,-0.1 -0.181 38.9-113.3 -76.7 164.8 16.0 -5.7 -11.8 44 82 A N - 0 0 59 118,-0.2 3,-0.3 117,-0.1 120,-0.1 -0.259 43.9 -89.9 -84.2-179.3 16.2 -2.0 -11.7 45 83 A S S S+ 0 0 78 1,-0.3 25,-1.6 24,-0.2 2,-0.3 0.877 114.6 9.3 -65.5 -32.1 15.2 0.1 -14.8 46 84 A L E S+G 69 0B 54 23,-0.2 2,-0.4 116,-0.2 -1,-0.3 -0.909 77.5 164.4-150.0 114.1 18.7 -0.1 -16.2 47 85 A Q E -G 68 0B 0 21,-2.3 21,-2.4 -2,-0.3 2,-0.4 -0.987 30.5-131.6-137.0 144.1 21.5 -2.2 -14.9 48 86 A A E -G 67 0B 0 113,-2.7 19,-0.3 -2,-0.4 115,-0.2 -0.777 14.5-175.7 -91.2 134.2 24.9 -3.5 -16.1 49 87 A L E S+ 0 0 2 17,-3.4 102,-1.4 -2,-0.4 2,-0.3 0.817 74.9 15.5 -91.4 -38.8 25.6 -7.2 -15.7 50 88 A F E -GH 66 150B 2 16,-1.5 16,-2.4 100,-0.2 -1,-0.3 -0.971 68.6-175.6-139.1 147.3 29.2 -7.0 -17.0 51 89 A G E -GH 65 149B 0 98,-2.4 98,-3.3 -2,-0.3 2,-0.5 -0.983 19.8-172.9-150.7 135.7 31.6 -4.2 -17.6 52 90 A L E +GH 64 148B 1 12,-3.4 12,-3.7 -2,-0.3 2,-0.3 -0.990 37.6 160.3-117.2 120.1 35.1 -3.5 -18.9 53 91 A S E -GH 63 147B 1 94,-1.8 93,-2.9 -2,-0.5 94,-2.2 -0.868 52.4-123.3-137.6 166.8 36.0 0.1 -18.3 54 92 A N - 0 0 4 8,-2.1 102,-0.6 5,-0.4 8,-0.3 -0.943 30.3-173.4-102.8 101.9 38.7 2.7 -17.9 55 93 A S + 0 0 13 -2,-0.7 2,-0.1 100,-0.2 -1,-0.1 0.467 44.7 115.9 -80.5 0.6 37.8 3.9 -14.4 56 94 A K S > S- 0 0 98 88,-0.3 3,-1.1 100,-0.1 100,-0.3 -0.416 79.0 -96.0 -73.2 144.0 40.3 6.7 -14.6 57 95 A A T 3 S+ 0 0 84 1,-0.2 -1,-0.1 99,-0.1 -2,-0.1 -0.354 111.3 35.2 -56.4 130.3 39.1 10.4 -14.4 58 96 A G T 3 S+ 0 0 59 -3,-0.1 -1,-0.2 -2,-0.1 -2,-0.1 0.511 104.3 75.5 101.4 8.8 38.7 11.8 -17.9 59 97 A F X + 0 0 61 -3,-1.1 3,-1.8 -5,-0.1 -5,-0.4 -0.081 41.0 136.9-146.7 37.7 37.5 8.6 -19.5 60 98 A K T 3 S+ 0 0 107 1,-0.3 -1,-0.1 95,-0.1 -3,-0.1 0.737 78.4 52.3 -62.6 -22.7 33.9 8.1 -18.4 61 99 A N T 3 S+ 0 0 45 1,-0.1 2,-0.7 -3,-0.1 -1,-0.3 0.119 83.3 96.6-102.4 22.5 33.1 7.1 -22.0 62 100 A N < + 0 0 1 -3,-1.8 -8,-2.1 -8,-0.3 2,-0.3 -0.830 63.8 97.0-110.6 90.2 35.8 4.4 -22.4 63 101 A Y E -GI 53 79B 2 16,-1.2 16,-2.9 -2,-0.7 2,-0.4 -0.993 58.4-133.5-164.3 162.2 34.1 1.1 -21.6 64 102 A F E +GI 52 78B 0 -12,-3.7 -12,-3.4 -2,-0.3 2,-0.3 -0.995 32.2 175.4-120.7 133.4 32.3 -2.1 -22.6 65 103 A S E -GI 51 77B 3 12,-1.6 12,-2.1 -2,-0.4 2,-0.5 -0.970 28.7-151.4-135.2 152.9 29.1 -3.1 -20.9 66 104 A I E +GI 50 76B 0 -16,-2.4 -17,-3.4 -2,-0.3 -16,-1.5 -0.993 38.2 170.6-117.3 119.6 26.5 -5.8 -21.1 67 105 A F E -GI 48 75B 11 8,-2.8 8,-2.7 -2,-0.5 2,-0.3 -0.806 24.2-158.1-127.4 168.2 23.2 -4.4 -19.8 68 106 A M E -GI 47 74B 0 -21,-2.4 -21,-2.3 -2,-0.3 2,-0.3 -0.961 10.8-142.4-138.7 157.1 19.6 -5.0 -19.5 69 107 A R E > -G 46 0B 91 4,-1.7 3,-1.9 -2,-0.3 -23,-0.2 -0.801 33.6-110.9-109.1 161.2 16.4 -2.9 -19.0 70 108 A D T 3 S+ 0 0 60 -25,-1.6 -25,-0.1 -2,-0.3 -24,-0.1 0.442 112.9 74.6 -74.4 7.5 13.5 -3.9 -16.8 71 109 A S T 3 S- 0 0 32 -26,-0.3 541,-0.7 2,-0.1 22,-0.3 0.574 121.0-102.0 -85.3 -12.2 11.5 -4.2 -20.1 72 110 A G S < S+ 0 0 1 -3,-1.9 22,-2.3 1,-0.3 23,-0.8 0.345 77.2 141.6 103.4 -2.6 13.4 -7.5 -20.9 73 111 A E - 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