==== 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 4FPC . 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) . 25400.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 399 60.6 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 . 71 10.8 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 . 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 . 3 9 7 2 2 7 10 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 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 0 130 0, 0.0 174,-0.0 0, 0.0 172,-0.0 0.000 360.0 360.0 360.0 159.7 38.4 -24.5 -26.9 2 40 A S - 0 0 92 1,-0.0 2,-0.1 2,-0.0 0, 0.0 -0.804 360.0-103.3-118.3 156.3 39.1 -23.6 -23.3 3 41 A P - 0 0 49 0, 0.0 170,-0.2 0, 0.0 3,-0.1 -0.440 6.2-153.9 -80.7 153.4 38.3 -20.5 -21.3 4 42 A I S S+ 0 0 44 168,-2.9 2,-0.3 1,-0.3 169,-0.2 0.561 88.9 15.9 -89.9 -16.2 40.8 -17.8 -20.2 5 43 A F E +A 172 0A 20 167,-1.1 167,-2.3 21,-0.0 2,-0.3 -0.973 62.7 170.6-159.9 143.0 38.4 -17.0 -17.3 6 44 A Q E +A 171 0A 121 -2,-0.3 2,-0.3 165,-0.2 165,-0.2 -0.961 10.6 150.8-156.7 133.7 35.5 -18.6 -15.5 7 45 A G E +A 170 0A 17 163,-1.8 163,-2.1 -2,-0.3 2,-0.3 -0.902 10.9 172.1-150.3 179.9 33.7 -17.7 -12.3 8 46 A G E +A 169 0A 30 -2,-0.3 161,-0.3 161,-0.2 160,-0.2 -0.990 45.7 68.9-179.6 180.0 30.2 -18.1 -10.8 9 47 A S E + 0 0 95 159,-1.0 2,-0.6 -2,-0.3 159,-0.2 0.852 61.8 164.8 54.1 41.3 27.8 -17.8 -8.0 10 48 A Y E -A 167 0A 34 157,-2.5 157,-2.5 -3,-0.1 2,-0.5 -0.784 27.5-152.2 -88.0 120.3 28.0 -14.0 -8.1 11 49 A Q E -A 166 0A 114 -2,-0.6 2,-0.8 155,-0.2 155,-0.3 -0.814 3.1-158.4 -87.3 125.9 25.2 -12.3 -6.2 12 50 A L E +A 165 0A 1 153,-3.0 153,-3.3 -2,-0.5 2,-0.5 -0.816 24.5 161.2-103.9 90.4 24.5 -8.9 -7.8 13 51 A N E S-A 164 0A 83 -2,-0.8 151,-0.2 2,-0.4 3,-0.1 -0.474 78.1 -68.9-110.0 63.7 22.8 -7.0 -4.9 14 52 A N S S+ 0 0 72 149,-1.9 2,-0.3 -2,-0.5 150,-0.1 0.803 114.8 101.2 54.9 34.0 23.3 -3.4 -6.1 15 53 A K S S- 0 0 153 148,-0.4 -2,-0.4 -4,-0.1 -1,-0.1 -0.947 72.3-125.1-148.4 123.1 27.0 -3.7 -5.5 16 54 A S - 0 0 29 -2,-0.3 2,-0.5 -4,-0.1 135,-0.2 -0.364 14.3-140.3 -71.0 143.8 29.6 -4.4 -8.1 17 55 A I E -F 150 0B 46 133,-2.4 133,-2.4 -2,-0.1 2,-0.4 -0.918 16.3-138.3-105.7 124.1 32.0 -7.3 -7.9 18 56 A D E +F 149 0B 98 -2,-0.5 131,-0.2 131,-0.2 129,-0.0 -0.687 33.1 161.0 -86.5 129.5 35.5 -6.5 -9.0 19 57 A I >> + 0 0 2 129,-2.4 4,-1.7 -2,-0.4 3,-0.5 0.053 34.2 120.1-132.3 23.3 37.3 -9.1 -11.2 20 58 A S H 3> S+ 0 0 15 128,-0.6 4,-1.7 1,-0.2 5,-0.5 0.903 75.3 48.3 -54.4 -50.5 40.0 -7.0 -12.7 21 59 A S H 34 S+ 0 0 107 1,-0.2 -1,-0.2 2,-0.2 4,-0.1 0.696 114.1 49.0 -70.6 -20.0 43.0 -9.0 -11.3 22 60 A L H <4 S+ 0 0 89 -3,-0.5 -1,-0.2 126,-0.1 -2,-0.2 0.834 126.7 17.2 -84.0 -35.3 41.4 -12.2 -12.5 23 61 A L H >X S+ 0 0 0 -4,-1.7 3,-1.9 -3,-0.2 4,-0.8 0.873 103.1 71.3-110.0 -49.8 40.5 -11.2 -16.1 24 62 A L G >< S+ 0 0 43 -4,-1.7 3,-0.9 -5,-0.3 -3,-0.1 0.806 100.8 48.5 -50.6 -43.9 42.3 -8.2 -17.5 25 63 A D G 34 S+ 0 0 112 -5,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.696 107.6 58.0 -73.2 -17.4 45.7 -9.7 -17.9 26 64 A K G <4 S+ 0 0 86 -3,-1.9 2,-0.3 -4,-0.1 -1,-0.2 0.614 81.5 103.5 -84.8 -16.0 44.2 -12.8 -19.6 27 65 A L << + 0 0 26 -3,-0.9 2,-0.3 -4,-0.8 5,-0.1 -0.544 47.1 157.1 -70.2 128.0 42.6 -10.8 -22.4 28 66 A S + 0 0 71 -2,-0.3 3,-0.2 3,-0.2 -2,-0.0 -0.986 34.3 17.3-155.1 145.6 44.5 -11.1 -25.6 29 67 A G S S- 0 0 52 -2,-0.3 111,-0.2 1,-0.2 146,-0.1 -0.066 85.1 -82.8 79.2 173.1 43.9 -10.7 -29.3 30 68 A E S S+ 0 0 99 144,-0.1 2,-0.4 109,-0.1 109,-0.2 0.424 101.4 75.0-101.7 -1.7 41.1 -8.9 -31.0 31 69 A S + 0 0 20 -3,-0.2 2,-0.3 82,-0.1 82,-0.2 -0.939 56.0 171.9-113.4 135.0 38.3 -11.5 -30.9 32 70 A Q E -B 112 0A 4 80,-2.0 80,-3.1 -2,-0.4 2,-0.4 -0.973 19.2-156.4-138.6 154.2 36.4 -12.4 -27.8 33 71 A T E -BC 111 173A 0 140,-1.9 140,-2.2 -2,-0.3 2,-0.5 -0.999 8.3-161.2-129.1 132.7 33.5 -14.5 -26.8 34 72 A V E -BC 110 172A 1 76,-3.3 76,-2.6 -2,-0.4 2,-0.5 -0.961 6.6-176.5-112.0 132.4 31.4 -14.0 -23.7 35 73 A V E +BC 109 171A 13 136,-2.3 136,-3.0 -2,-0.5 2,-0.4 -0.984 12.5 173.3-126.4 121.0 29.1 -16.7 -22.2 36 74 A M E -BC 108 170A 0 72,-2.9 72,-3.4 -2,-0.5 2,-0.6 -0.990 22.0-162.3-137.6 124.0 27.1 -15.7 -19.2 37 75 A K E +BC 107 169A 18 132,-3.7 132,-1.8 -2,-0.4 131,-0.9 -0.943 33.1 159.9-103.1 119.2 24.4 -17.5 -17.3 38 76 A F E -BC 106 167A 2 68,-2.1 68,-2.9 -2,-0.6 2,-0.3 -0.961 31.7-146.0-143.4 156.4 22.4 -15.1 -15.2 39 77 A K E + C 0 166A 62 127,-2.8 127,-2.1 -2,-0.3 2,-0.1 -0.926 17.4 166.3-118.2 146.8 19.1 -14.5 -13.4 40 78 A A + 0 0 1 64,-0.5 125,-0.1 -2,-0.3 64,-0.1 -0.584 12.1 154.8-158.9 96.9 17.2 -11.2 -12.9 41 79 A D S S+ 0 0 53 1,-0.2 56,-0.1 -2,-0.1 57,-0.1 0.488 87.1 31.5 -98.8 -6.4 13.6 -11.4 -11.6 42 80 A K S S+ 0 0 142 122,-0.2 -1,-0.2 55,-0.1 28,-0.1 -0.335 83.7 171.7-141.4 60.1 13.7 -7.9 -10.1 43 81 A P - 0 0 16 0, 0.0 122,-0.1 0, 0.0 120,-0.1 -0.308 34.1-112.5 -70.7 152.2 16.1 -5.8 -12.3 44 82 A N - 0 0 61 118,-0.2 26,-0.2 120,-0.1 3,-0.2 -0.303 43.2 -92.1 -68.0 167.7 16.6 -2.1 -12.1 45 83 A S S S+ 0 0 79 1,-0.3 25,-1.7 24,-0.2 2,-0.4 0.885 113.2 5.5 -49.8 -47.9 15.4 0.1 -14.9 46 84 A L E S+G 69 0B 52 23,-0.2 2,-0.3 116,-0.2 -1,-0.3 -0.983 80.4 166.5-141.4 125.6 18.8 -0.1 -16.6 47 85 A Q E -G 68 0B 1 21,-2.6 21,-2.8 -2,-0.4 2,-0.4 -0.999 30.5-131.4-146.6 141.5 21.6 -2.3 -15.3 48 86 A A E -G 67 0B 0 113,-2.6 19,-0.3 -2,-0.3 115,-0.2 -0.756 12.4-173.2 -86.7 131.0 25.0 -3.6 -16.5 49 87 A L E S+ 0 0 2 17,-2.9 102,-2.2 -2,-0.4 2,-0.4 0.856 75.8 13.3 -82.4 -41.3 25.7 -7.3 -16.1 50 88 A F E -GH 66 150B 2 16,-1.4 16,-2.2 100,-0.2 2,-0.4 -0.992 69.5-173.1-144.3 140.1 29.3 -7.0 -17.2 51 89 A G E -GH 65 149B 0 98,-2.8 98,-3.0 -2,-0.4 2,-0.4 -0.994 21.3-173.3-143.8 142.0 31.8 -4.3 -17.8 52 90 A L E +GH 64 148B 1 12,-2.8 12,-2.8 -2,-0.4 2,-0.3 -0.967 36.3 164.9-122.5 114.7 35.3 -3.4 -19.0 53 91 A S E -GH 63 147B 1 94,-1.6 93,-2.9 -2,-0.4 94,-2.0 -0.921 51.1-127.6-133.9 153.8 36.2 0.3 -18.4 54 92 A N - 0 0 3 8,-2.9 102,-0.5 5,-0.3 8,-0.4 -0.906 34.2-175.5 -81.5 105.2 38.8 2.9 -18.2 55 93 A S + 0 0 13 -2,-0.9 102,-0.4 89,-0.2 -1,-0.1 0.395 40.5 116.1 -87.9 4.1 37.8 4.0 -14.7 56 94 A K S > S- 0 0 96 88,-0.3 3,-1.5 100,-0.2 100,-0.3 -0.372 79.4 -85.1 -77.3 151.9 40.2 6.9 -14.6 57 95 A A T 3 S+ 0 0 83 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 -0.252 114.7 25.9 -51.0 132.2 39.2 10.6 -14.4 58 96 A G T 3 S+ 0 0 58 -3,-0.1 -1,-0.2 98,-0.0 3,-0.1 0.555 105.0 79.8 89.3 8.6 38.5 12.0 -17.8 59 97 A F X + 0 0 59 -3,-1.5 3,-1.8 -5,-0.1 -5,-0.3 -0.090 40.5 137.1-137.4 40.0 37.5 8.8 -19.5 60 98 A K T 3 S+ 0 0 98 1,-0.3 -1,-0.1 95,-0.1 -3,-0.1 0.691 76.3 52.6 -61.8 -20.1 33.9 8.2 -18.4 61 99 A N T 3 S+ 0 0 42 -3,-0.1 2,-0.6 1,-0.1 -1,-0.3 -0.041 82.2 98.3-107.0 29.6 33.0 7.2 -22.0 62 100 A N < + 0 0 1 -3,-1.8 -8,-2.9 -8,-0.4 2,-0.3 -0.824 62.1 98.8-115.4 90.4 35.7 4.6 -22.4 63 101 A Y E -GI 53 79B 1 16,-0.8 16,-2.8 -2,-0.6 2,-0.4 -0.997 56.1-136.5-164.0 160.0 34.1 1.2 -21.8 64 102 A F E +GI 52 78B 0 -12,-2.8 -12,-2.8 -2,-0.3 2,-0.3 -0.970 33.1 168.4-117.7 142.2 32.4 -2.0 -22.9 65 103 A S E -GI 51 77B 1 12,-1.7 12,-1.7 -2,-0.4 2,-0.5 -0.995 34.6-143.4-148.7 153.2 29.3 -3.3 -21.2 66 104 A I E +GI 50 76B 0 -16,-2.2 -17,-2.9 -2,-0.3 -16,-1.4 -0.995 39.2 176.9-112.1 122.0 26.6 -5.9 -21.5 67 105 A F E -GI 48 75B 10 8,-2.8 8,-2.4 -2,-0.5 2,-0.3 -0.882 19.3-162.5-126.9 160.3 23.4 -4.3 -20.2 68 106 A M E -GI 47 74B 0 -21,-2.8 -21,-2.6 -2,-0.3 2,-0.3 -0.953 10.5-142.1-136.0 156.2 19.7 -5.1 -19.8 69 107 A R E > -G 46 0B 94 4,-1.7 3,-3.1 -2,-0.3 -23,-0.2 -0.874 31.1-111.8-113.6 156.0 16.6 -3.1 -19.1 70 108 A D T 3 S+ 0 0 59 -25,-1.7 540,-0.1 -2,-0.3 -25,-0.1 0.525 116.2 69.1 -65.3 -2.6 13.6 -4.0 -16.9 71 109 A S T 3 S- 0 0 31 -26,-0.4 541,-0.5 2,-0.1 22,-0.3 0.477 121.9-106.7 -84.7 -5.2 11.6 -4.2 -20.2 72 110 A G S < S+ 0 0 0 -3,-3.1 22,-3.1 1,-0.3 23,-1.1 0.535 71.0 146.1 88.4 7.6 13.7 -7.3 -21.0 73 111 A E - 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