==== 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 4FPH . 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) . 25397.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 403 61.2 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 . 242 36.8 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 . 44 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 2.3 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 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 7 3 2 6 8 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 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 3,-0.1 0, 0.0 174,-0.1 0.000 360.0 360.0 360.0 134.6 39.3 -24.1 -26.7 2 40 A S - 0 0 90 1,-0.1 2,-0.0 2,-0.0 0, 0.0 -0.446 360.0 -78.0 -90.9 168.3 38.6 -24.1 -23.0 3 41 A P - 0 0 41 0, 0.0 170,-0.2 0, 0.0 -1,-0.1 -0.321 20.7-151.5 -73.1 153.7 37.8 -20.9 -21.0 4 42 A I S S+ 0 0 47 168,-2.6 2,-0.3 1,-0.3 169,-0.2 0.593 90.5 19.6 -89.9 -16.2 40.5 -18.4 -19.9 5 43 A F E +A 172 0A 19 167,-1.2 167,-2.1 2,-0.0 2,-0.3 -0.967 66.0 175.8-153.7 140.1 38.3 -17.6 -17.0 6 44 A Q E +A 171 0A 129 -2,-0.3 2,-0.3 165,-0.2 165,-0.2 -0.973 11.9 153.6-149.2 127.0 35.5 -19.4 -15.2 7 45 A G E -A 170 0A 16 163,-2.4 163,-2.8 -2,-0.3 2,-0.3 -0.957 12.3-176.8-148.7 165.3 33.6 -18.4 -12.1 8 46 A G E +A 169 0A 31 -2,-0.3 161,-0.2 161,-0.2 160,-0.2 -0.975 46.8 46.6-162.4 175.3 30.2 -18.8 -10.5 9 47 A S E + 0 0 99 159,-1.3 2,-0.5 -2,-0.3 159,-0.2 0.942 60.2 165.2 45.5 61.2 27.6 -18.3 -7.8 10 48 A Y E -A 167 0A 38 157,-2.6 157,-2.3 -3,-0.1 2,-0.6 -0.904 27.2-148.6-100.5 128.5 27.9 -14.5 -7.7 11 49 A Q E -A 166 0A 113 -2,-0.5 2,-0.9 155,-0.2 155,-0.2 -0.876 4.6-157.7 -97.7 121.5 25.2 -12.7 -5.8 12 50 A L E +A 165 0A 1 153,-2.5 153,-2.5 -2,-0.6 2,-0.4 -0.826 23.7 162.4 -99.2 97.5 24.5 -9.2 -7.3 13 51 A N E S-A 164 0A 83 -2,-0.9 151,-0.2 2,-0.5 -1,-0.1 -0.496 77.4 -68.4-114.2 63.6 22.8 -7.3 -4.5 14 52 A N S S+ 0 0 75 149,-2.3 2,-0.3 -2,-0.4 150,-0.1 0.857 115.4 99.3 53.4 37.7 23.3 -3.7 -5.6 15 53 A K S S- 0 0 152 148,-0.4 -2,-0.5 -4,-0.1 -1,-0.1 -0.885 72.4-126.8-151.4 120.3 27.0 -4.0 -5.0 16 54 A S - 0 0 31 -2,-0.3 2,-0.5 -4,-0.1 135,-0.2 -0.231 13.8-138.0 -67.3 153.6 29.5 -4.7 -7.7 17 55 A I E -F 150 0B 48 133,-2.5 133,-2.5 135,-0.1 2,-0.5 -0.970 13.9-139.3-113.6 122.4 32.0 -7.6 -7.6 18 56 A D E +F 149 0B 91 -2,-0.5 131,-0.2 131,-0.2 3,-0.1 -0.679 31.5 162.3 -83.0 121.3 35.6 -6.9 -8.7 19 57 A I > + 0 0 4 129,-2.6 4,-1.9 -2,-0.5 5,-0.3 0.098 38.1 116.7-120.9 20.8 37.2 -9.7 -10.8 20 58 A S H > S+ 0 0 16 128,-0.6 4,-1.9 1,-0.2 5,-0.5 0.910 74.6 52.9 -53.9 -49.2 40.0 -7.6 -12.3 21 59 A S H 4 S+ 0 0 103 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.861 114.8 42.2 -55.4 -40.5 42.7 -9.7 -10.6 22 60 A L H 4 S+ 0 0 93 -3,-0.3 -1,-0.2 126,-0.1 -2,-0.2 0.793 128.1 21.7 -77.7 -30.7 41.2 -12.9 -12.0 23 61 A L H >X S+ 0 0 0 -4,-1.9 3,-2.1 -3,-0.2 4,-0.9 0.839 98.5 73.2-113.2 -42.4 40.4 -11.8 -15.5 24 62 A L G >< S+ 0 0 44 -4,-1.9 3,-0.9 -5,-0.3 -3,-0.1 0.861 100.8 46.1 -57.0 -45.6 42.2 -8.8 -17.0 25 63 A D G 34 S+ 0 0 124 -5,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.475 107.2 62.6 -77.0 0.7 45.6 -10.4 -17.6 26 64 A K G <4 S+ 0 0 77 -3,-2.1 2,-0.3 2,-0.0 -1,-0.2 0.693 80.6 97.2 -91.3 -23.8 43.9 -13.4 -19.1 27 65 A L << + 0 0 22 -4,-0.9 2,-0.3 -3,-0.9 5,-0.1 -0.505 50.6 159.0 -71.9 126.2 42.4 -11.4 -22.0 28 66 A S + 0 0 70 -2,-0.3 3,-0.2 3,-0.2 -3,-0.0 -0.998 35.3 17.4-152.0 145.9 44.4 -11.6 -25.2 29 67 A G S S- 0 0 57 -2,-0.3 111,-0.2 1,-0.2 146,-0.1 -0.125 87.5 -79.7 79.4 178.0 43.9 -11.1 -28.9 30 68 A E S S+ 0 0 106 144,-0.1 2,-0.4 108,-0.1 109,-0.2 0.485 102.2 73.0-101.2 -4.1 41.1 -9.3 -30.5 31 69 A S + 0 0 17 -3,-0.2 2,-0.3 143,-0.1 82,-0.2 -0.911 56.2 171.5-115.8 139.1 38.2 -11.8 -30.4 32 70 A Q E -B 112 0A 0 80,-2.1 80,-3.3 -2,-0.4 2,-0.4 -0.992 20.6-156.2-146.4 151.7 36.3 -12.9 -27.3 33 71 A T E -BC 111 173A 0 140,-1.9 140,-2.2 -2,-0.3 2,-0.5 -0.997 8.2-161.7-127.4 133.6 33.2 -14.9 -26.2 34 72 A V E -BC 110 172A 1 76,-2.6 76,-2.8 -2,-0.4 2,-0.5 -0.972 4.8-171.9-112.3 124.9 31.3 -14.4 -23.0 35 73 A V E +BC 109 171A 17 136,-3.0 136,-2.8 -2,-0.5 2,-0.4 -0.983 13.8 173.3-115.5 124.4 29.1 -17.2 -21.7 36 74 A M E -BC 108 170A 0 72,-2.9 72,-3.4 -2,-0.5 2,-0.6 -0.988 24.3-163.7-139.8 127.4 26.9 -16.2 -18.7 37 75 A K E +BC 107 169A 10 132,-3.0 132,-1.8 -2,-0.4 131,-1.6 -0.954 34.2 160.6-107.0 119.8 24.1 -18.0 -16.9 38 76 A F E -BC 106 167A 0 68,-2.0 68,-2.8 -2,-0.6 2,-0.4 -0.948 32.6-146.2-143.9 154.8 22.2 -15.5 -14.8 39 77 A K E + C 0 166A 68 127,-2.7 127,-2.6 -2,-0.3 2,-0.2 -0.952 17.0 167.3-120.0 142.9 19.0 -14.8 -12.9 40 78 A A + 0 0 2 64,-0.4 125,-0.1 -2,-0.4 64,-0.1 -0.634 13.4 152.2-150.7 92.3 17.2 -11.5 -12.5 41 79 A D S S+ 0 0 46 1,-0.2 124,-0.1 -2,-0.2 56,-0.1 0.509 85.1 33.1 -98.5 -6.2 13.7 -11.9 -11.2 42 80 A K S S+ 0 0 121 122,-0.2 -1,-0.2 55,-0.1 28,-0.1 -0.320 86.4 175.4-137.7 57.0 13.8 -8.4 -9.6 43 81 A P - 0 0 19 0, 0.0 122,-0.1 0, 0.0 120,-0.1 -0.194 31.1-116.5 -68.7 152.7 15.9 -6.3 -11.9 44 82 A N - 0 0 55 120,-0.2 3,-0.2 118,-0.1 120,-0.1 -0.283 42.2 -94.9 -68.3 170.4 16.6 -2.6 -11.5 45 83 A S S S+ 0 0 77 1,-0.3 25,-1.8 24,-0.2 2,-0.3 0.878 111.7 5.9 -59.0 -42.5 15.3 -0.4 -14.3 46 84 A L E S+G 69 0B 58 23,-0.2 2,-0.3 116,-0.2 -1,-0.3 -0.957 81.9 164.6-144.1 122.3 18.7 -0.5 -16.1 47 85 A Q E -G 68 0B 0 21,-2.5 21,-2.5 -2,-0.3 2,-0.4 -0.998 31.2-131.2-145.7 144.8 21.6 -2.6 -14.9 48 86 A A E -G 67 0B 0 113,-3.0 19,-0.3 -2,-0.3 115,-0.2 -0.785 11.5-173.1 -92.0 133.3 24.9 -4.0 -16.1 49 87 A L E S+ 0 0 2 17,-2.9 102,-1.9 -2,-0.4 2,-0.3 0.838 76.6 12.9 -85.6 -39.0 25.6 -7.7 -15.6 50 88 A F E -GH 66 150B 0 16,-1.4 16,-2.5 100,-0.3 2,-0.4 -0.999 67.9-175.0-144.2 140.3 29.3 -7.5 -16.7 51 89 A G E -GH 65 149B 0 98,-2.7 98,-3.0 -2,-0.3 2,-0.4 -0.996 18.9-172.3-140.8 141.9 31.7 -4.6 -17.3 52 90 A L E +GH 64 148B 0 12,-2.8 12,-3.4 -2,-0.4 2,-0.3 -0.981 37.2 162.6-122.9 118.9 35.2 -4.0 -18.6 53 91 A S E -GH 63 147B 1 94,-2.1 93,-2.9 -2,-0.4 94,-1.9 -0.920 51.9-123.3-139.4 157.9 36.1 -0.4 -18.0 54 92 A N - 0 0 3 8,-2.5 102,-0.5 5,-0.4 8,-0.3 -0.931 32.3-170.3 -89.7 109.5 38.8 2.3 -17.7 55 93 A S + 0 0 14 -2,-0.8 102,-0.5 89,-0.3 -1,-0.1 0.395 42.9 116.7 -86.8 4.0 37.9 3.5 -14.2 56 94 A K S > S- 0 0 92 88,-0.3 3,-2.0 100,-0.2 100,-0.3 -0.368 77.0 -86.5 -81.3 152.4 40.2 6.5 -14.3 57 95 A A T 3 S+ 0 0 86 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 -0.248 113.9 19.2 -50.4 128.3 39.2 10.2 -14.1 58 96 A G T 3 S+ 0 0 62 -3,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.450 106.4 83.8 89.1 -0.3 38.4 11.6 -17.5 59 97 A F X + 0 0 61 -3,-2.0 3,-1.5 1,-0.1 -5,-0.4 -0.129 42.1 132.2-125.1 40.1 37.7 8.3 -19.2 60 98 A K T 3 S+ 0 0 100 1,-0.3 -1,-0.1 95,-0.1 -3,-0.1 0.649 72.6 54.9 -68.5 -16.0 34.1 7.6 -18.2 61 99 A N T 3 S+ 0 0 49 -3,-0.1 2,-0.6 1,-0.1 -1,-0.3 0.004 83.0 95.8-107.7 26.5 33.1 6.7 -21.8 62 100 A N < + 0 0 1 -3,-1.5 -8,-2.5 -8,-0.3 2,-0.3 -0.800 62.0 102.6-115.1 86.4 35.8 4.0 -22.1 63 101 A Y E -GI 53 79B 0 -2,-0.6 16,-2.5 16,-0.6 2,-0.4 -0.996 55.8-139.1-159.6 157.4 34.0 0.8 -21.3 64 102 A F E +GI 52 78B 0 -12,-3.4 -12,-2.8 -2,-0.3 2,-0.3 -0.965 33.1 172.0-112.9 140.0 32.4 -2.4 -22.5 65 103 A S E -GI 51 77B 0 12,-2.2 12,-1.7 -2,-0.4 2,-0.6 -0.998 33.4-146.9-145.5 150.1 29.3 -3.6 -20.8 66 104 A I E +GI 50 76B 0 -16,-2.5 -17,-2.9 -2,-0.3 -16,-1.4 -0.989 38.5 176.0-108.6 118.8 26.5 -6.2 -21.1 67 105 A F E -GI 48 75B 10 8,-2.3 8,-2.5 -2,-0.6 2,-0.3 -0.822 19.0-165.3-122.3 163.8 23.4 -4.6 -19.8 68 106 A M E -GI 47 74B 0 -21,-2.5 -21,-2.5 -2,-0.3 2,-0.3 -0.946 11.2-141.7-138.9 159.8 19.7 -5.4 -19.4 69 107 A R E > -G 46 0B 95 4,-2.2 3,-2.1 -2,-0.3 -23,-0.2 -0.841 31.0-111.0-116.3 162.7 16.5 -3.4 -18.7 70 108 A D T 3 S+ 0 0 60 -25,-1.8 -24,-0.1 -2,-0.3 -25,-0.1 0.560 115.7 70.0 -70.4 -4.3 13.5 -4.3 -16.6 71 109 A S T 3 S- 0 0 32 -26,-0.3 541,-0.6 2,-0.1 22,-0.3 0.549 122.3-104.9 -77.9 -12.2 11.6 -4.5 -19.9 72 110 A G S < S+ 0 0 1 -3,-2.1 22,-2.6 1,-0.3 23,-0.8 0.418 73.6 145.9 96.7 0.3 13.6 -7.6 -20.7 73 111 A E - 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0 0 4 -23,-0.8 2,-0.3 -24,-0.1 -21,-0.0 -0.753 59.0-143.5-120.4 158.0 14.9 -12.4 -21.3 96 134 A W - 0 0 3 -2,-0.3 -56,-0.3 1,-0.1 10,-0.1 -0.879 14.0-179.9-108.8 152.1 12.9 -14.5 -18.9 97 135 A G - 0 0 0 1,-0.4 7,-2.4 -2,-0.3 2,-0.3 0.757 62.2 -1.1-111.7 -57.9 12.4 -13.5 -15.3 98 136 A K E -K 103 0C 60 5,-0.3 -1,-0.4 508,-0.1 2,-0.3 -0.974 49.0-172.5-140.3 149.1 10.3 -16.1 -13.5 99 137 A H E > S-K 102 0C 30 3,-2.3 3,-1.6 -2,-0.3 508,-0.1 -0.966 84.1 -4.4-145.2 124.8 8.5 -19.4 -14.4 100 138 A K T 3 S- 0 0 82 -2,-0.3 3,-0.1 1,-0.3 506,-0.1 0.890 130.9 -61.2 54.7 38.8 6.3 -21.1 -11.9 101 139 A G T 3 S+ 0 0 43 504,-0.4 2,-0.4 1,-0.2 -1,-0.3 0.559 114.4 113.4 68.7 9.8 7.4 -18.5 -9.5 102 140 A Q E < S-K 99 0C 141 -3,-1.6 -3,-2.3 1,-0.0 -1,-0.2 -0.920 76.9-100.5-114.5 141.9 11.0 -19.5 -9.6 103 141 A A E -K 98 0C 26 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.3 -0.345 39.5-128.9 -59.6 130.1 13.8 -17.3 -11.0 104 142 A V - 0 0 9 -7,-2.4 2,-0.9 -64,-0.1 -64,-0.4 -0.646 9.4-131.4 -82.7 134.5 14.7 -18.5 -14.6 105 143 A E - 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