==== 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 4FPF . 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) . 25308.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 396 60.2 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 . 240 36.5 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 . 68 10.3 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 . 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 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 11 8 1 2 7 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 3 2 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 0 133 0, 0.0 174,-0.0 0, 0.0 176,-0.0 0.000 360.0 360.0 360.0-175.8 38.7 -24.8 -26.6 2 40 A S - 0 0 94 1,-0.1 2,-0.1 2,-0.0 0, 0.0 -0.623 360.0-100.9-101.7 153.9 38.9 -24.0 -22.9 3 41 A P - 0 0 46 0, 0.0 170,-0.2 0, 0.0 3,-0.1 -0.391 12.7-151.6 -67.8 146.3 37.9 -20.9 -20.9 4 42 A I S S+ 0 0 47 168,-2.6 2,-0.3 1,-0.3 169,-0.2 0.554 89.7 20.0 -88.5 -14.0 40.6 -18.4 -19.8 5 43 A F E +A 172 0A 17 167,-1.0 167,-1.9 2,-0.0 2,-0.3 -0.968 65.9 175.8-154.6 140.2 38.4 -17.6 -16.9 6 44 A Q E +A 171 0A 126 -2,-0.3 2,-0.3 165,-0.2 165,-0.2 -0.956 13.0 150.2-150.6 125.9 35.5 -19.4 -15.1 7 45 A G E +A 170 0A 17 163,-2.3 163,-2.8 -2,-0.3 2,-0.3 -0.954 10.7 171.0-148.2 167.2 33.6 -18.4 -12.0 8 46 A G E +A 169 0A 31 -2,-0.3 161,-0.2 161,-0.2 160,-0.2 -0.959 45.2 65.5-165.9-178.0 30.2 -18.7 -10.5 9 47 A S E + 0 0 104 159,-1.0 2,-0.6 -2,-0.3 159,-0.2 0.887 62.0 164.0 56.1 43.4 27.7 -18.3 -7.6 10 48 A Y E -A 167 0A 38 157,-2.7 157,-2.6 -3,-0.1 2,-0.6 -0.820 26.4-154.2 -92.1 124.7 28.0 -14.5 -7.7 11 49 A Q E -A 166 0A 112 -2,-0.6 2,-0.8 155,-0.2 155,-0.2 -0.867 1.9-159.8 -96.7 123.9 25.2 -12.7 -5.9 12 50 A L E +A 165 0A 1 153,-2.6 153,-2.6 -2,-0.6 2,-0.3 -0.863 23.0 161.3-102.2 97.3 24.6 -9.2 -7.3 13 51 A N E S-A 164 0A 86 -2,-0.8 151,-0.2 2,-0.4 3,-0.1 -0.521 78.4 -66.1-115.3 63.1 22.8 -7.3 -4.5 14 52 A N S S+ 0 0 74 149,-2.5 2,-0.3 -2,-0.3 150,-0.1 0.828 115.5 98.2 58.3 34.2 23.4 -3.7 -5.6 15 53 A K S S- 0 0 154 148,-0.4 -2,-0.4 -4,-0.1 -1,-0.1 -0.881 71.9-127.2-149.6 119.2 27.1 -4.0 -5.0 16 54 A S - 0 0 34 -2,-0.3 2,-0.5 -4,-0.1 135,-0.2 -0.162 14.4-137.7 -62.8 155.5 29.6 -4.7 -7.8 17 55 A I E -F 150 0B 47 133,-2.4 133,-2.8 135,-0.1 2,-0.6 -0.980 12.5-139.9-116.7 125.2 32.1 -7.5 -7.6 18 56 A D E +F 149 0B 89 -2,-0.5 131,-0.2 131,-0.2 3,-0.1 -0.738 32.2 160.6 -88.0 117.7 35.7 -6.8 -8.8 19 57 A I > + 0 0 3 129,-2.5 4,-1.9 -2,-0.6 3,-0.3 0.133 37.0 118.8-117.8 18.5 37.2 -9.7 -10.8 20 58 A S H > S+ 0 0 13 128,-0.7 4,-2.2 1,-0.2 5,-0.4 0.891 74.8 48.4 -50.3 -51.0 39.9 -7.6 -12.4 21 59 A S H 4 S+ 0 0 93 1,-0.2 4,-0.2 2,-0.2 -1,-0.2 0.853 114.6 46.9 -63.7 -35.8 42.9 -9.5 -10.9 22 60 A L H 4 S+ 0 0 91 -3,-0.3 -1,-0.2 126,-0.1 -2,-0.2 0.799 128.5 17.9 -72.5 -31.7 41.3 -12.9 -11.9 23 61 A L H >X S+ 0 0 0 -4,-1.9 3,-2.5 -3,-0.2 4,-0.7 0.844 100.7 74.5-113.3 -43.7 40.5 -11.9 -15.5 24 62 A L G >< S+ 0 0 44 -4,-2.2 3,-1.3 -5,-0.3 -3,-0.1 0.849 100.2 45.8 -54.8 -47.5 42.2 -8.9 -17.0 25 63 A D G 34 S+ 0 0 120 -5,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.413 105.6 64.0 -77.8 3.4 45.6 -10.3 -17.6 26 64 A K G <4 S+ 0 0 87 -3,-2.5 2,-0.4 2,-0.0 -1,-0.3 0.574 81.3 99.1 -94.7 -14.9 44.0 -13.5 -19.1 27 65 A L << + 0 0 24 -3,-1.3 2,-0.3 -4,-0.7 5,-0.1 -0.579 48.5 156.0 -78.2 128.4 42.5 -11.4 -22.0 28 66 A S + 0 0 72 -2,-0.4 3,-0.2 3,-0.2 2,-0.1 -0.987 35.2 19.6-156.7 143.4 44.4 -11.6 -25.2 29 67 A G S S- 0 0 55 -2,-0.3 111,-0.2 1,-0.2 146,-0.1 -0.242 86.4 -81.1 86.7-179.4 43.9 -11.2 -28.9 30 68 A E S S+ 0 0 101 144,-0.1 2,-0.4 -2,-0.1 109,-0.2 0.465 102.1 74.2-105.1 -2.4 41.0 -9.4 -30.6 31 69 A S + 0 0 16 -3,-0.2 2,-0.3 143,-0.2 82,-0.2 -0.940 55.5 170.4-116.9 133.1 38.2 -12.0 -30.4 32 70 A Q E -B 112 0A 0 80,-1.8 80,-3.1 -2,-0.4 2,-0.4 -0.970 20.4-155.5-139.5 154.2 36.3 -13.0 -27.3 33 71 A T E -BC 111 173A 0 140,-2.0 140,-1.9 -2,-0.3 2,-0.5 -0.998 8.1-160.5-128.0 131.2 33.3 -15.0 -26.2 34 72 A V E -BC 110 172A 1 76,-2.9 76,-2.9 -2,-0.4 2,-0.5 -0.959 6.2-174.6-110.2 125.5 31.3 -14.4 -23.0 35 73 A V E +BC 109 171A 19 136,-2.5 136,-3.0 -2,-0.5 2,-0.4 -0.989 13.7 171.9-118.4 122.8 29.1 -17.3 -21.7 36 74 A M E -BC 108 170A 0 72,-2.8 72,-2.9 -2,-0.5 2,-0.6 -0.978 23.8-162.4-140.9 120.2 27.0 -16.2 -18.7 37 75 A K E +BC 107 169A 12 132,-2.8 132,-1.8 -2,-0.4 131,-1.5 -0.926 33.3 161.3-100.5 119.1 24.3 -18.0 -16.9 38 76 A F E -BC 106 167A 1 68,-2.0 68,-3.0 -2,-0.6 2,-0.4 -0.953 31.6-148.2-142.1 152.2 22.3 -15.5 -14.8 39 77 A K E + C 0 166A 67 127,-2.2 127,-2.7 -2,-0.3 2,-0.1 -0.938 17.0 166.8-117.4 145.9 19.0 -14.9 -12.9 40 78 A A + 0 0 1 64,-0.4 125,-0.1 -2,-0.4 64,-0.1 -0.599 12.4 153.2-155.6 92.0 17.2 -11.6 -12.4 41 79 A D S S+ 0 0 49 1,-0.2 124,-0.1 -2,-0.1 56,-0.1 0.503 85.4 35.2 -97.8 -6.5 13.7 -11.9 -11.2 42 80 A K S S+ 0 0 126 122,-0.2 -1,-0.2 55,-0.1 28,-0.1 -0.311 85.5 176.0-135.7 55.7 13.8 -8.4 -9.5 43 81 A P - 0 0 18 0, 0.0 2,-0.1 0, 0.0 122,-0.1 -0.183 31.0-117.3 -63.7 151.1 16.0 -6.4 -11.9 44 82 A N - 0 0 57 120,-0.2 3,-0.2 118,-0.2 120,-0.1 -0.365 42.4 -93.5 -69.5 167.0 16.6 -2.7 -11.4 45 83 A S S S+ 0 0 79 1,-0.2 25,-2.0 24,-0.2 2,-0.3 0.862 111.6 5.5 -51.8 -46.7 15.3 -0.4 -14.2 46 84 A L E S+G 69 0B 58 23,-0.2 2,-0.3 116,-0.2 -1,-0.2 -0.958 82.0 165.0-142.2 121.1 18.7 -0.5 -16.1 47 85 A Q E -G 68 0B 1 21,-2.6 21,-3.1 -2,-0.3 2,-0.4 -0.998 30.7-133.2-144.9 144.5 21.6 -2.7 -14.9 48 86 A A E -G 67 0B 0 113,-2.7 19,-0.3 -2,-0.3 115,-0.2 -0.795 9.5-170.9 -93.9 133.0 24.9 -4.0 -16.2 49 87 A L E S+ 0 0 3 17,-2.9 102,-1.8 -2,-0.4 2,-0.3 0.829 76.6 13.5 -84.9 -35.6 25.7 -7.7 -15.7 50 88 A F E -GH 66 150B 0 16,-1.5 16,-2.4 100,-0.2 2,-0.4 -1.000 66.8-174.8-148.4 138.6 29.3 -7.4 -16.7 51 89 A G E -GH 65 149B 0 98,-2.7 98,-3.3 -2,-0.3 2,-0.4 -0.998 18.2-173.2-140.5 139.6 31.8 -4.6 -17.4 52 90 A L E +GH 64 148B 0 12,-2.8 12,-3.5 -2,-0.4 2,-0.3 -0.995 37.5 161.9-118.8 122.7 35.3 -4.0 -18.6 53 91 A S E -GH 63 147B 1 94,-2.1 93,-2.5 -2,-0.4 94,-1.5 -0.964 52.6-121.7-143.7 154.7 36.2 -0.4 -18.1 54 92 A N - 0 0 3 8,-2.8 102,-0.5 5,-0.3 8,-0.3 -0.896 33.0-172.0 -84.5 109.9 38.8 2.3 -17.8 55 93 A S + 0 0 15 -2,-0.8 102,-0.5 89,-0.3 -1,-0.1 0.398 42.8 115.9 -88.5 3.6 37.9 3.5 -14.3 56 94 A K S > S- 0 0 93 88,-0.3 3,-1.9 100,-0.2 100,-0.3 -0.366 77.8 -87.4 -81.6 153.6 40.2 6.5 -14.4 57 95 A A T 3 S+ 0 0 83 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 -0.279 113.6 22.2 -56.2 134.8 39.2 10.1 -14.2 58 96 A G T 3 S+ 0 0 62 -3,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.415 105.9 83.5 87.2 -1.5 38.4 11.6 -17.6 59 97 A F X + 0 0 65 -3,-1.9 3,-1.5 1,-0.1 -5,-0.3 -0.147 41.8 133.0-125.1 40.2 37.7 8.2 -19.3 60 98 A K T 3 S+ 0 0 101 1,-0.3 -1,-0.1 95,-0.1 -3,-0.1 0.672 73.4 53.7 -67.4 -16.3 34.1 7.6 -18.3 61 99 A N T 3 S+ 0 0 46 -3,-0.1 2,-0.6 1,-0.1 -1,-0.3 -0.002 83.2 94.8-110.5 28.0 33.2 6.6 -21.8 62 100 A N < + 0 0 1 -3,-1.5 -8,-2.8 -8,-0.3 2,-0.3 -0.841 62.8 101.6-115.7 88.7 35.8 4.0 -22.2 63 101 A Y E -GI 53 79B 1 16,-0.8 16,-2.6 -2,-0.6 2,-0.4 -0.993 56.8-136.5-161.9 158.4 34.1 0.7 -21.4 64 102 A F E +GI 52 78B 0 -12,-3.5 -12,-2.8 -2,-0.3 2,-0.3 -0.975 32.7 174.4-114.9 138.4 32.4 -2.5 -22.5 65 103 A S E -GI 51 77B 0 12,-2.2 12,-1.6 -2,-0.4 2,-0.5 -0.996 32.4-150.4-142.6 149.0 29.3 -3.6 -20.8 66 104 A I E +GI 50 76B 0 -16,-2.4 -17,-2.9 -2,-0.3 -16,-1.5 -0.993 39.7 171.7-108.4 120.0 26.6 -6.3 -21.1 67 105 A F E -GI 48 75B 9 8,-2.5 8,-2.2 -2,-0.5 2,-0.3 -0.845 20.2-162.3-128.6 164.7 23.4 -4.7 -19.7 68 106 A M E -GI 47 74B 0 -21,-3.1 -21,-2.6 -2,-0.3 2,-0.3 -0.918 10.4-139.4-139.0 166.4 19.7 -5.3 -19.3 69 107 A R E > -G 46 0B 98 4,-1.8 3,-2.3 -2,-0.3 -23,-0.2 -0.885 31.6-112.2-121.0 158.0 16.5 -3.4 -18.7 70 108 A D T 3 S+ 0 0 62 -25,-2.0 -24,-0.1 -2,-0.3 -25,-0.1 0.524 115.0 70.9 -68.4 -1.5 13.5 -4.3 -16.5 71 109 A S T 3 S- 0 0 33 -26,-0.3 541,-0.6 2,-0.1 22,-0.4 0.532 121.9-104.6 -80.8 -9.5 11.6 -4.5 -19.8 72 110 A G S < S+ 0 0 1 -3,-2.3 22,-2.6 1,-0.3 23,-0.9 0.435 73.2 146.7 96.3 1.3 13.6 -7.7 -20.6 73 111 A E - 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