==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-SEP-12 4BBW . COMPND 2 MOLECULE: SIALIDASE (NEURAMINIDASE); . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR K.-H.PARK,H.-N.SONG,T.-Y.JUNG,M.-H.LEE,E.-J.WOO . 520 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20059.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 330 63.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 179 34.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 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 . 53 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 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 0 0 PARALLEL BRIDGES PER LADDER . 2 9 1 4 3 4 6 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 . 1 1 4 2 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 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 25 A T 0 0 65 0, 0.0 24,-0.1 0, 0.0 152,-0.1 0.000 360.0 360.0 360.0 137.2 51.5 77.2 4.8 2 26 A V - 0 0 2 150,-0.2 151,-2.3 1,-0.2 2,-0.5 0.963 360.0-158.5 52.6 88.4 51.0 74.5 7.5 3 27 A F E -Ab 24 153A 44 21,-3.7 21,-2.4 149,-0.2 2,-0.4 -0.799 11.7-162.1 -93.8 130.3 50.5 70.9 6.2 4 28 A V E -Ab 23 154A 2 149,-2.7 151,-0.7 -2,-0.5 152,-0.6 -0.920 15.2-178.1-119.6 133.5 48.8 68.4 8.6 5 29 A H E -A 22 0A 48 17,-2.2 17,-2.6 -2,-0.4 2,-0.4 -0.966 12.1-157.2-127.3 118.6 48.7 64.6 8.8 6 30 A Q E -A 21 0A 4 -2,-0.4 15,-0.2 15,-0.2 2,-0.2 -0.768 25.3-122.6 -91.7 137.4 46.6 62.8 11.5 7 31 A T - 0 0 2 13,-2.6 2,-0.4 -2,-0.4 -1,-0.0 -0.466 17.9-163.7 -82.2 148.9 47.8 59.2 12.1 8 32 A Q + 0 0 55 -2,-0.2 472,-3.2 154,-0.1 473,-0.3 -0.798 50.7 117.4-124.0 84.7 45.7 56.1 11.9 9 33 A I S S- 0 0 26 -2,-0.4 154,-0.2 470,-0.3 470,-0.2 -0.963 73.3 -82.0-145.2 152.3 48.0 53.7 13.8 10 34 A P - 0 0 1 0, 0.0 2,-0.8 0, 0.0 154,-0.2 -0.327 36.4-133.5 -62.1 140.3 47.3 51.8 17.0 11 35 A I E -f 164 0B 0 152,-2.6 154,-2.0 7,-0.1 2,-0.3 -0.866 19.8-138.7 -93.1 108.1 47.9 53.7 20.2 12 36 A L E > -f 165 0B 0 -2,-0.8 3,-0.9 152,-0.2 114,-0.4 -0.535 5.4-148.3 -66.8 124.9 49.9 51.5 22.5 13 37 A I T 3 S+ 0 0 8 152,-3.3 113,-0.3 -2,-0.3 -1,-0.1 0.896 95.8 47.1 -64.1 -41.6 48.5 51.8 26.0 14 38 A E T 3 S+ 0 0 71 151,-0.3 -1,-0.2 111,-0.1 2,-0.1 0.501 89.8 112.8 -80.0 -5.2 51.8 51.2 27.8 15 39 A R < - 0 0 14 -3,-0.9 111,-0.5 1,-0.1 71,-0.2 -0.388 59.7-150.7 -70.9 146.0 53.7 53.8 25.5 16 40 A Q S S+ 0 0 107 69,-2.4 2,-0.3 1,-0.2 70,-0.2 0.692 87.5 23.2 -84.5 -22.9 55.0 57.0 26.9 17 41 A D - 0 0 1 68,-1.3 2,-0.3 108,-0.0 -1,-0.2 -0.994 62.0-178.2-141.2 147.9 54.5 58.6 23.5 18 42 A N - 0 0 1 -2,-0.3 106,-1.8 -3,-0.1 2,-0.6 -0.984 35.2-113.9-142.9 136.0 52.3 57.9 20.4 19 43 A V E + C 0 123A 10 -2,-0.3 104,-0.2 104,-0.2 -10,-0.2 -0.602 43.6 160.1 -76.5 118.2 52.3 59.8 17.2 20 44 A L E + 0 0 0 102,-3.1 -13,-2.6 -2,-0.6 2,-0.3 0.830 63.4 5.3-101.5 -48.2 48.9 61.6 16.8 21 45 A F E -AC 6 122A 0 101,-0.9 101,-2.1 -15,-0.2 -1,-0.4 -0.993 56.4-153.0-137.2 143.5 49.6 64.4 14.3 22 46 A Y E -AC 5 121A 43 -17,-2.6 -17,-2.2 -2,-0.3 2,-0.4 -0.911 15.3-165.4-108.3 151.1 52.5 65.5 12.1 23 47 A F E -AC 4 120A 2 97,-2.3 97,-1.6 47,-0.4 2,-0.4 -0.997 7.3-178.5-132.7 138.7 52.9 69.2 11.0 24 48 A R E +AC 3 119A 15 -21,-2.4 -21,-3.7 -2,-0.4 2,-0.3 -0.986 7.1 164.1-138.2 130.9 55.1 70.8 8.3 25 49 A L E - C 0 118A 1 93,-1.8 93,-2.0 -2,-0.4 2,-0.8 -0.998 34.2-135.7-141.6 140.9 55.5 74.4 7.2 26 50 A D E - C 0 117A 29 -2,-0.3 2,-1.9 91,-0.2 3,-0.4 -0.861 27.4-144.0 -87.8 114.9 58.1 76.3 5.1 27 51 A A + 0 0 4 89,-3.1 89,-0.1 -2,-0.8 90,-0.1 -0.496 49.6 139.1 -86.6 71.7 58.6 79.3 7.3 28 52 A K S S+ 0 0 162 -2,-1.9 -1,-0.2 1,-0.1 89,-0.0 0.909 89.0 9.0 -74.1 -45.9 59.0 82.0 4.6 29 53 A E S S+ 0 0 165 -3,-0.4 2,-0.4 86,-0.0 -1,-0.1 0.097 111.0 102.2-121.1 18.1 57.0 84.6 6.3 30 54 A S + 0 0 10 1,-0.1 3,-0.1 -4,-0.0 83,-0.0 -0.877 35.3 172.1-120.6 140.5 56.5 83.0 9.7 31 55 A R + 0 0 151 -2,-0.4 82,-2.7 1,-0.3 2,-0.4 0.800 61.6 22.0-113.9 -42.4 58.3 83.7 12.9 32 56 A X E -G 112 0C 52 80,-0.2 114,-1.6 78,-0.0 2,-0.9 -0.987 56.1-135.8-145.0 130.4 56.8 81.8 15.9 33 57 A X E +GH 111 145C 1 78,-2.5 78,-1.9 -2,-0.4 77,-1.3 -0.726 31.7 178.8 -79.0 106.0 54.6 78.8 16.5 34 58 A D E - 0 0 20 110,-2.0 75,-0.8 -2,-0.9 76,-0.7 0.967 48.1 -39.2 -80.2 -54.4 52.2 80.2 19.0 35 59 A E E -GH 108 144C 29 109,-1.1 109,-2.2 73,-0.2 2,-0.4 -0.985 39.8-136.0-166.8 162.8 49.8 77.4 19.8 36 60 A I E -GH 107 143C 0 71,-1.2 71,-2.9 -2,-0.3 2,-0.4 -0.999 19.1-156.4-134.2 132.9 47.8 74.5 18.6 37 61 A V E +GH 106 142C 14 105,-2.9 104,-2.0 -2,-0.4 105,-1.2 -0.922 14.2 173.7-117.7 134.8 44.2 73.8 19.6 38 62 A L E -GH 105 140C 0 67,-2.4 67,-3.2 -2,-0.4 2,-0.5 -0.970 23.4-138.6-137.9 151.9 42.3 70.5 19.5 39 63 A D E +GH 104 139C 31 100,-2.8 100,-2.9 -2,-0.3 65,-0.2 -0.959 19.3 172.4-114.7 121.8 39.0 69.1 20.6 40 64 A F > + 0 0 0 63,-3.7 3,-3.1 -2,-0.5 97,-0.5 0.453 45.0 116.0-104.5 -8.3 38.8 65.7 22.2 41 65 A G T 3 + 0 0 29 1,-0.3 98,-0.2 62,-0.2 3,-0.1 -0.512 69.9 53.8 -56.3 139.4 35.1 66.0 23.1 42 66 A K T 3 S+ 0 0 137 1,-0.6 -1,-0.3 96,-0.1 96,-0.1 -0.202 84.9 113.2 104.0 -32.1 33.8 63.2 21.0 43 67 A S < - 0 0 22 -3,-3.1 -1,-0.6 94,-0.3 2,-0.5 -0.312 66.4-132.6 -56.9 151.1 36.3 60.7 22.5 44 68 A V B S+J 135 0D 66 91,-2.3 91,-2.1 1,-0.2 -1,-0.0 -0.976 89.2 12.5-110.4 127.8 34.9 58.0 24.7 45 69 A N S > S+ 0 0 76 -2,-0.5 3,-1.8 89,-0.2 -1,-0.2 0.934 70.3 169.1 72.5 54.0 36.7 57.6 28.0 46 70 A L G > + 0 0 32 -3,-0.3 3,-2.2 1,-0.3 -2,-0.1 0.851 69.5 73.4 -63.1 -31.2 38.6 60.8 27.7 47 71 A S G 3 S+ 0 0 98 1,-0.3 -1,-0.3 53,-0.1 -2,-0.1 0.650 82.3 71.3 -52.2 -18.8 39.6 60.3 31.4 48 72 A D G < S+ 0 0 24 -3,-1.8 79,-2.9 78,-0.1 2,-0.4 0.606 74.6 102.3 -77.7 -12.0 42.0 57.5 30.2 49 73 A V E < -D 126 0A 1 -3,-2.2 77,-0.3 77,-0.2 51,-0.2 -0.609 47.7-174.5 -80.5 124.3 44.4 60.1 28.7 50 74 A Q E - 0 0 62 75,-2.4 50,-1.9 -2,-0.4 2,-0.3 0.917 65.3 -19.2 -79.4 -46.9 47.5 60.8 30.7 51 75 A A E -DE 125 99A 0 74,-2.1 74,-2.9 48,-0.2 2,-0.4 -0.993 44.2-147.1-159.8 154.7 48.9 63.6 28.6 52 76 A V E -DE 124 98A 0 46,-1.8 46,-2.8 -2,-0.3 2,-0.3 -0.998 31.4-168.6-124.6 130.7 48.9 65.2 25.2 53 77 A K E -DE 123 97A 2 70,-2.9 70,-2.9 -2,-0.4 2,-0.4 -0.913 20.9-146.1-128.1 151.1 52.2 66.7 24.1 54 78 A L E -DE 122 96A 0 42,-2.6 41,-2.8 -2,-0.3 42,-1.5 -0.945 21.9-173.5-112.1 135.1 53.7 68.9 21.4 55 79 A Y E -DE 121 94A 16 66,-2.5 66,-2.0 -2,-0.4 2,-0.5 -0.957 20.7-135.6-129.9 144.0 57.2 68.3 20.1 56 80 A Y E -DE 120 93A 26 37,-3.3 37,-2.5 -2,-0.4 64,-0.3 -0.876 24.6-172.8 -99.9 127.7 59.5 70.2 17.8 57 81 A G - 0 0 6 62,-2.3 62,-0.2 -2,-0.5 35,-0.1 -0.024 33.0 -73.9 -96.6-152.6 61.2 68.0 15.3 58 82 A G - 0 0 26 33,-0.1 61,-1.9 1,-0.1 -1,-0.3 0.236 34.6-108.4 -81.4-152.9 63.8 69.2 12.9 59 83 A T - 0 0 41 59,-0.2 2,-0.3 56,-0.0 59,-0.2 -0.581 45.4-104.6-111.5-169.7 64.0 71.3 9.9 60 84 A E - 0 0 22 -2,-0.2 2,-0.3 57,-0.2 57,-0.2 -0.810 29.4 -91.7-117.8 160.1 64.8 69.6 6.5 61 85 A A > - 0 0 39 -2,-0.3 3,-2.5 1,-0.1 4,-0.1 -0.548 41.1-125.4 -64.8 130.3 67.8 69.3 4.3 62 86 A L G > S+ 0 0 126 1,-0.3 3,-1.0 -2,-0.3 -1,-0.1 0.820 107.6 54.5 -51.4 -40.8 67.5 72.2 1.8 63 87 A Q G 3 S+ 0 0 147 1,-0.2 -1,-0.3 2,-0.1 3,-0.3 0.526 103.4 60.0 -70.2 -4.3 67.7 69.9 -1.3 64 88 A D G X + 0 0 30 -3,-2.5 3,-1.5 1,-0.2 4,-0.5 0.236 61.2 109.9-116.0 11.1 64.8 67.8 -0.0 65 89 A K G X S+ 0 0 91 -3,-1.0 3,-1.0 1,-0.3 -1,-0.2 0.815 78.0 59.7 -56.7 -30.8 62.0 70.3 0.2 66 90 A G G 3 S+ 0 0 68 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.716 87.2 72.0 -73.4 -21.8 60.4 68.6 -2.8 67 91 A K G < S- 0 0 130 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.744 89.4-151.8 -65.0 -22.6 60.2 65.2 -0.9 68 92 A K < - 0 0 121 -3,-1.0 -3,-0.1 -4,-0.5 -2,-0.1 0.874 23.4-178.5 52.8 44.0 57.4 66.9 1.1 69 93 A R - 0 0 88 -5,-0.4 -1,-0.1 1,-0.1 -9,-0.0 -0.299 30.4-146.9 -66.1 156.8 58.1 64.7 4.2 70 94 A F S S+ 0 0 63 1,-0.2 -47,-0.4 49,-0.0 50,-0.3 0.463 85.6 15.9-100.4 -5.0 56.0 65.2 7.2 71 95 A A - 0 0 17 -49,-0.1 -1,-0.2 48,-0.1 3,-0.1 -0.969 66.3-132.9-158.7 154.6 59.0 64.4 9.5 72 96 A P S S- 0 0 50 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.743 90.1 -7.7 -83.7 -20.8 62.7 64.1 9.1 73 97 A V S S- 0 0 50 18,-0.1 2,-0.5 -3,-0.0 -15,-0.1 -0.930 90.0 -73.7-161.1 166.7 62.9 60.8 10.9 74 98 A D - 0 0 121 -2,-0.3 14,-0.1 1,-0.1 3,-0.1 -0.719 38.9-157.0 -75.6 126.1 60.8 58.3 12.8 75 99 A Y S S+ 0 0 1 -2,-0.5 13,-2.8 1,-0.1 2,-0.3 0.681 77.7 29.5 -79.8 -25.0 60.3 59.9 16.2 76 100 A I S S- 0 0 17 11,-0.2 2,-0.3 15,-0.1 11,-0.1 -0.983 80.3-141.5-134.3 142.9 59.6 56.7 18.1 77 101 A S - 0 0 17 6,-0.4 9,-0.1 9,-0.4 427,-0.0 -0.775 19.7-170.3-109.1 149.9 61.0 53.3 17.1 78 102 A S S S+ 0 0 12 -2,-0.3 93,-0.6 428,-0.1 429,-0.3 0.274 91.0 49.0-109.4 7.9 59.4 49.8 17.1 79 103 A H S S+ 0 0 101 4,-0.2 5,-0.1 91,-0.1 93,-0.0 0.631 73.9 103.5-123.5 -26.6 62.7 48.1 16.4 80 104 A R S > S- 0 0 110 3,-0.3 3,-2.4 1,-0.1 2,-0.1 -0.509 82.3-112.8 -65.8 116.3 65.3 49.5 18.8 81 105 A P T 3 S- 0 0 92 0, 0.0 91,-0.3 0, 0.0 -1,-0.1 -0.313 94.2 -5.5 -57.5 122.6 65.7 46.7 21.4 82 106 A G T 3 S+ 0 0 68 89,-2.6 90,-0.1 95,-0.1 3,-0.1 0.631 121.2 86.0 70.7 15.7 64.4 47.9 24.8 83 107 A N < + 0 0 72 -3,-2.4 -6,-0.4 88,-0.3 -3,-0.3 -0.332 49.4 102.4-140.5 52.3 63.8 51.4 23.4 84 108 A T + 0 0 5 87,-0.2 -1,-0.1 -6,-0.1 4,-0.0 0.358 66.7 69.8-116.0 4.7 60.4 51.4 21.8 85 109 A L S S+ 0 0 71 -70,-0.1 -69,-2.4 -3,-0.1 -68,-1.3 0.741 93.1 43.1-102.7 -27.6 58.3 53.1 24.4 86 110 A A S S- 0 0 22 -70,-0.2 -9,-0.4 -71,-0.2 -1,-0.1 -0.870 89.9 -90.7-123.7 154.5 59.4 56.8 24.4 87 111 A A - 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