==== 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 22-JUN-12 4FPJ . 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) . 25537.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 394 59.9 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 . 241 36.6 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 . 68 10.3 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 . 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 . 4 9 6 2 3 5 9 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 4 2 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 0 159 0, 0.0 174,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 131.1 38.8 -25.1 -26.0 2 40 A S - 0 0 101 1,-0.1 2,-0.1 2,-0.0 0, 0.0 -0.192 360.0-108.2 -71.6 153.7 39.1 -24.1 -22.3 3 41 A P - 0 0 43 0, 0.0 170,-0.2 0, 0.0 3,-0.1 -0.498 10.7-143.4 -75.3 151.3 37.9 -20.8 -20.7 4 42 A I S S+ 0 0 44 168,-2.6 2,-0.3 1,-0.3 169,-0.2 0.524 92.1 20.4 -85.5 -11.8 40.6 -18.3 -19.6 5 43 A F E +A 172 0A 16 167,-1.0 167,-2.0 21,-0.0 2,-0.3 -0.937 64.1 176.2-158.3 134.9 38.3 -17.6 -16.7 6 44 A Q E +A 171 0A 121 -2,-0.3 2,-0.3 165,-0.2 165,-0.2 -0.972 13.3 156.3-144.3 126.5 35.5 -19.4 -15.0 7 45 A G E -A 170 0A 11 163,-2.4 163,-2.8 -2,-0.3 2,-0.3 -0.964 13.0-173.2-146.7 160.1 33.6 -18.3 -11.9 8 46 A G E +A 169 0A 26 -2,-0.3 161,-0.3 161,-0.2 160,-0.2 -0.957 47.1 38.7-157.1 171.3 30.2 -19.0 -10.3 9 47 A S E + 0 0 94 159,-1.5 2,-0.5 -2,-0.3 159,-0.2 0.925 60.7 166.5 45.4 60.1 27.5 -18.3 -7.7 10 48 A Y E -A 167 0A 41 157,-2.6 157,-2.6 -3,-0.1 2,-0.7 -0.890 26.3-148.7 -98.2 127.8 27.9 -14.6 -7.5 11 49 A Q E -A 166 0A 114 -2,-0.5 2,-0.9 155,-0.2 155,-0.2 -0.861 5.4-156.8 -96.2 118.0 25.0 -12.8 -5.7 12 50 A L E +A 165 0A 1 153,-2.4 153,-2.7 -2,-0.7 2,-0.2 -0.835 24.0 162.4 -94.7 104.7 24.5 -9.3 -7.2 13 51 A N E S-A 164 0A 81 -2,-0.9 151,-0.2 2,-0.5 -1,-0.1 -0.506 77.1 -66.6-122.0 63.9 22.8 -7.3 -4.4 14 52 A N S S+ 0 0 77 149,-2.3 2,-0.3 -2,-0.2 150,-0.1 0.863 116.0 98.5 55.3 38.3 23.2 -3.6 -5.5 15 53 A K S S- 0 0 153 148,-0.5 -2,-0.5 136,-0.1 -1,-0.1 -0.854 72.1-127.8-155.1 116.6 27.0 -4.1 -4.9 16 54 A S - 0 0 28 -2,-0.3 2,-0.5 -4,-0.1 135,-0.2 -0.179 13.3-137.7 -65.3 154.5 29.5 -4.8 -7.6 17 55 A I E -F 150 0B 45 133,-2.5 133,-2.6 135,-0.1 2,-0.6 -0.969 14.4-140.2-113.6 120.8 32.0 -7.7 -7.5 18 56 A D E +F 149 0B 92 -2,-0.5 131,-0.2 131,-0.2 3,-0.1 -0.693 31.2 162.5 -82.3 121.8 35.5 -6.9 -8.6 19 57 A I > + 0 0 3 129,-2.7 4,-2.1 -2,-0.6 3,-0.4 0.125 36.1 119.0-119.7 18.0 37.1 -9.7 -10.6 20 58 A S H > S+ 0 0 13 128,-0.7 4,-2.0 1,-0.2 5,-0.5 0.896 74.5 50.2 -50.6 -50.6 40.0 -7.6 -12.1 21 59 A S H 4 S+ 0 0 93 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.867 115.0 44.7 -59.8 -38.8 42.8 -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 0.836 128.5 19.9 -73.1 -35.8 41.2 -13.0 -11.8 23 61 A L H >X S+ 0 0 0 -4,-2.1 3,-1.7 125,-0.1 4,-0.9 0.852 103.4 70.6-107.8 -44.1 40.3 -11.9 -15.4 24 62 A L G >< S+ 0 0 43 -4,-2.0 3,-1.0 -5,-0.3 -3,-0.1 0.872 100.1 47.0 -55.5 -49.7 42.2 -8.9 -16.8 25 63 A D G 34 S+ 0 0 122 -5,-0.5 -1,-0.3 -4,-0.3 -2,-0.1 0.636 108.6 60.3 -68.8 -10.2 45.7 -10.4 -17.2 26 64 A K G <4 S+ 0 0 81 -3,-1.7 -1,-0.2 2,-0.0 -2,-0.2 0.713 80.1 101.1 -86.0 -25.0 44.1 -13.4 -18.9 27 65 A L << + 0 0 25 -3,-1.0 2,-0.3 -4,-0.9 5,-0.1 -0.416 48.0 157.8 -67.1 131.5 42.5 -11.4 -21.7 28 66 A S + 0 0 70 3,-0.2 3,-0.2 -2,-0.2 -2,-0.0 -0.985 34.4 19.4-159.3 144.2 44.4 -11.7 -25.0 29 67 A G S S- 0 0 55 -2,-0.3 111,-0.2 1,-0.2 146,-0.1 -0.100 86.6 -82.3 80.4 174.6 43.9 -11.2 -28.7 30 68 A E S S+ 0 0 103 144,-0.1 2,-0.4 108,-0.1 109,-0.2 0.431 102.2 75.0-100.8 0.4 41.1 -9.3 -30.3 31 69 A S + 0 0 20 -3,-0.2 2,-0.3 82,-0.1 82,-0.2 -0.938 55.5 170.8-116.6 136.1 38.3 -12.0 -30.2 32 70 A Q E -B 112 0A 1 80,-1.9 80,-3.2 -2,-0.4 2,-0.4 -0.993 20.8-155.4-144.0 148.6 36.3 -13.0 -27.1 33 71 A T E -BC 111 173A 0 140,-2.0 140,-2.1 -2,-0.3 2,-0.5 -0.993 8.6-160.9-122.7 131.9 33.3 -15.1 -26.0 34 72 A V E -BC 110 172A 1 76,-2.9 76,-2.9 -2,-0.4 2,-0.5 -0.961 6.2-173.3-108.6 123.7 31.3 -14.4 -22.8 35 73 A V E +BC 109 171A 17 136,-2.7 136,-2.9 -2,-0.5 2,-0.4 -0.979 13.7 171.4-114.0 124.5 29.1 -17.3 -21.6 36 74 A M E -BC 108 170A 0 72,-2.9 72,-3.1 -2,-0.5 2,-0.6 -0.975 25.2-163.0-142.6 126.6 26.9 -16.4 -18.6 37 75 A K E +BC 107 169A 31 132,-2.9 132,-1.7 -2,-0.4 131,-1.4 -0.934 33.5 160.8-105.6 120.4 24.1 -18.1 -16.7 38 76 A F E -BC 106 167A 0 68,-2.0 68,-3.0 -2,-0.6 2,-0.4 -0.947 31.9-146.8-144.1 153.5 22.2 -15.6 -14.6 39 77 A K E + C 0 166A 55 127,-2.4 127,-2.6 -2,-0.3 2,-0.1 -0.949 16.1 169.5-120.0 144.7 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 -0.617 14.1 151.9-152.7 91.6 17.1 -11.6 -12.4 41 79 A D S S+ 0 0 52 1,-0.2 124,-0.1 -2,-0.1 56,-0.1 0.553 84.8 33.0 -97.8 -10.2 13.6 -11.9 -11.0 42 80 A K S S+ 0 0 134 122,-0.2 -1,-0.2 55,-0.1 28,-0.1 -0.343 85.6 175.3-135.0 56.2 13.7 -8.4 -9.4 43 81 A P - 0 0 18 0, 0.0 122,-0.1 0, 0.0 120,-0.1 -0.235 31.1-117.5 -68.5 152.1 15.9 -6.4 -11.8 44 82 A N - 0 0 56 120,-0.2 3,-0.2 118,-0.1 120,-0.1 -0.289 42.3 -94.1 -68.0 168.8 16.6 -2.6 -11.4 45 83 A S S S+ 0 0 76 1,-0.3 25,-2.0 24,-0.2 2,-0.4 0.906 111.2 5.2 -55.3 -48.0 15.3 -0.4 -14.3 46 84 A L E S+G 69 0B 55 23,-0.2 2,-0.4 116,-0.2 -1,-0.3 -0.963 82.0 165.3-140.2 121.3 18.7 -0.5 -16.0 47 85 A Q E -G 68 0B 1 21,-2.5 21,-2.6 -2,-0.4 2,-0.4 -0.996 31.1-130.7-143.8 143.7 21.6 -2.7 -14.8 48 86 A A E -G 67 0B 1 113,-2.7 19,-0.3 -2,-0.4 115,-0.2 -0.736 11.8-172.7 -90.1 137.0 24.9 -4.0 -15.9 49 87 A L E S+ 0 0 3 17,-3.3 102,-1.7 -2,-0.4 2,-0.3 0.812 76.9 13.0 -91.2 -37.7 25.6 -7.7 -15.5 50 88 A F E -GH 66 150B 0 16,-1.5 16,-2.5 100,-0.3 -1,-0.4 -0.999 68.1-174.0-144.8 139.0 29.3 -7.5 -16.6 51 89 A G E -GH 65 149B 0 98,-2.9 98,-3.2 -2,-0.3 2,-0.4 -0.997 17.0-174.6-140.2 139.4 31.7 -4.6 -17.1 52 90 A L E +GH 64 148B 0 12,-3.0 12,-3.1 -2,-0.4 2,-0.3 -0.977 36.1 161.4-124.7 116.9 35.2 -4.0 -18.4 53 91 A S E -GH 63 147B 1 94,-2.3 93,-2.7 -2,-0.4 94,-1.8 -0.942 53.3-121.2-140.2 154.5 36.1 -0.4 -17.9 54 92 A N - 0 0 6 8,-2.6 102,-0.5 5,-0.3 8,-0.3 -0.889 33.6-170.7 -81.8 108.7 38.8 2.2 -17.7 55 93 A S + 0 0 14 -2,-0.8 102,-0.4 89,-0.3 -1,-0.1 0.398 43.1 115.8 -87.0 6.0 37.9 3.4 -14.2 56 94 A K S > S- 0 0 114 88,-0.3 3,-1.6 100,-0.2 100,-0.4 -0.246 77.5 -85.3 -78.5 160.8 40.2 6.4 -14.2 57 95 A A T 3 S+ 0 0 84 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 -0.396 114.2 20.1 -60.5 132.5 39.3 10.1 -14.1 58 96 A G T 3 S+ 0 0 63 -2,-0.1 -1,-0.2 -3,-0.1 3,-0.1 0.405 107.0 82.7 90.3 -2.8 38.4 11.5 -17.5 59 97 A F X + 0 0 64 -3,-1.6 3,-1.6 1,-0.1 -5,-0.3 -0.140 41.9 132.5-125.3 38.4 37.7 8.2 -19.1 60 98 A K T 3 S+ 0 0 98 1,-0.3 -1,-0.1 95,-0.1 -3,-0.1 0.676 73.9 53.7 -68.3 -16.9 34.1 7.5 -18.1 61 99 A N T 3 S+ 0 0 51 -3,-0.1 2,-0.6 1,-0.1 -1,-0.3 -0.006 82.7 96.3-108.0 26.8 33.1 6.6 -21.6 62 100 A N < + 0 0 1 -3,-1.6 -8,-2.6 -8,-0.3 2,-0.3 -0.791 62.1 105.0-114.8 84.5 35.7 3.9 -22.1 63 101 A Y E -G 53 0B 1 -2,-0.6 16,-2.6 16,-0.5 2,-0.4 -0.996 56.1-140.3-156.7 156.3 34.0 0.7 -21.2 64 102 A F E +GI 52 78B 0 -12,-3.1 -12,-3.0 -2,-0.3 2,-0.3 -0.976 33.2 173.6-112.3 136.5 32.4 -2.6 -22.4 65 103 A S E -GI 51 77B 3 12,-2.0 12,-1.4 -2,-0.4 2,-0.5 -0.985 32.4-147.7-138.3 150.3 29.2 -3.7 -20.6 66 104 A I E +GI 50 76B 0 -16,-2.5 -17,-3.3 -2,-0.3 -16,-1.5 -0.995 39.3 175.7-109.0 121.6 26.6 -6.4 -20.9 67 105 A F E -GI 48 75B 10 8,-2.5 8,-2.3 -2,-0.5 2,-0.3 -0.831 20.4-164.8-124.9 163.6 23.4 -4.8 -19.6 68 106 A M E -GI 47 74B 0 -21,-2.6 -21,-2.5 -2,-0.3 2,-0.3 -0.951 10.9-141.9-139.2 161.3 19.7 -5.5 -19.2 69 107 A R E > -G 46 0B 91 4,-2.1 3,-2.2 -2,-0.3 -23,-0.2 -0.857 31.4-111.9-117.0 162.6 16.5 -3.5 -18.5 70 108 A D T 3 S+ 0 0 60 -25,-2.0 -25,-0.1 -2,-0.3 -24,-0.1 0.525 115.1 71.2 -72.2 -1.2 13.5 -4.4 -16.4 71 109 A S T 3 S- 0 0 32 -26,-0.3 541,-0.5 2,-0.1 22,-0.4 0.499 122.1-104.8 -80.1 -8.4 11.6 -4.6 -19.7 72 110 A G S < S+ 0 0 1 -3,-2.2 22,-2.3 1,-0.3 23,-0.7 0.403 74.3 145.4 92.4 -2.3 13.5 -7.8 -20.5 73 111 A E - 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