==== 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 4FPO . 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) . 25805.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 404 61.4 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 . 245 37.2 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 . 7 1.1 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 . 78 11.9 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 . 13 2.0 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 . 3 8 6 2 2 7 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 B I 0 0 144 0, 0.0 174,-0.0 0, 0.0 176,-0.0 0.000 360.0 360.0 360.0 55.8 39.0 -24.5 -26.6 2 40 B S - 0 0 97 1,-0.1 2,-0.1 2,-0.0 3,-0.0 -0.590 360.0 -83.4-107.0 167.0 38.7 -24.1 -22.8 3 41 B P - 0 0 39 0, 0.0 170,-0.2 0, 0.0 3,-0.1 -0.414 15.4-152.7 -80.7 147.1 38.0 -21.0 -20.8 4 42 B I S S+ 0 0 44 168,-3.0 2,-0.3 1,-0.3 169,-0.2 0.677 91.2 21.2 -78.7 -21.6 40.5 -18.4 -19.7 5 43 B F E +A 172 0A 19 167,-1.1 167,-2.1 21,-0.0 2,-0.4 -0.969 64.3 179.4-150.5 133.6 38.3 -17.6 -16.7 6 44 B Q E +A 171 0A 118 -2,-0.3 2,-0.3 165,-0.2 165,-0.2 -0.969 13.8 160.6-139.0 120.1 35.6 -19.5 -15.0 7 45 B G E -A 170 0A 12 163,-2.6 163,-2.9 -2,-0.4 2,-0.3 -0.898 12.4-166.0-136.8 164.8 33.7 -18.2 -12.0 8 46 B G E +A 169 0A 32 -2,-0.3 161,-0.3 161,-0.2 160,-0.2 -0.991 46.2 22.5-160.5 162.1 30.4 -19.0 -10.2 9 47 B S E + 0 0 96 159,-1.6 2,-0.5 -2,-0.3 159,-0.3 0.953 60.9 171.1 43.4 69.7 27.6 -18.2 -7.8 10 48 B Y E -A 167 0A 39 157,-2.6 157,-2.3 -3,-0.1 2,-0.7 -0.899 25.0-145.7-102.5 131.6 27.8 -14.5 -7.5 11 49 B Q E -A 166 0A 115 -2,-0.5 2,-1.0 155,-0.2 155,-0.2 -0.877 5.8-158.6 -97.7 117.2 25.1 -12.6 -5.7 12 50 B L E +A 165 0A 1 153,-2.0 153,-2.5 -2,-0.7 2,-0.2 -0.805 24.6 161.1 -92.2 94.8 24.5 -9.1 -7.3 13 51 B N E S-A 164 0A 83 -2,-1.0 151,-0.2 2,-0.5 -1,-0.1 -0.392 77.8 -69.7-113.1 57.7 22.8 -7.2 -4.4 14 52 B N S S+ 0 0 76 149,-2.3 2,-0.3 -2,-0.2 150,-0.1 0.757 116.2 100.0 59.6 27.8 23.3 -3.6 -5.5 15 53 B K S S- 0 0 157 148,-0.4 -2,-0.5 -4,-0.1 -1,-0.1 -0.896 72.1-131.9-143.2 110.0 27.0 -4.0 -4.8 16 54 B S - 0 0 30 -2,-0.3 2,-0.5 135,-0.1 135,-0.2 -0.137 15.4-132.0 -59.6 154.3 29.4 -4.7 -7.7 17 55 B I E -F 150 0B 44 133,-3.2 133,-2.6 135,-0.1 2,-0.5 -0.954 12.9-137.5-113.5 127.0 31.9 -7.5 -7.6 18 56 B D E +F 149 0B 97 -2,-0.5 131,-0.2 131,-0.2 4,-0.1 -0.699 35.6 155.1 -85.2 123.1 35.6 -6.9 -8.5 19 57 B I > + 0 0 4 129,-2.2 4,-2.8 -2,-0.5 5,-0.3 0.164 36.5 114.8-130.2 15.1 37.2 -9.6 -10.6 20 58 B S H > S+ 0 0 12 128,-0.8 4,-1.7 1,-0.2 5,-0.5 0.901 76.6 51.7 -51.4 -48.4 39.9 -7.5 -12.3 21 59 B S H 4 S+ 0 0 99 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.882 115.8 42.7 -61.7 -37.2 42.8 -9.4 -10.7 22 60 B L H 4 S+ 0 0 87 -3,-0.2 -2,-0.2 126,-0.1 -1,-0.2 0.907 128.4 21.6 -73.3 -45.2 41.3 -12.7 -11.8 23 61 B L H >X S+ 0 0 0 -4,-2.8 3,-2.2 2,-0.1 4,-0.8 0.902 102.9 72.0 -96.7 -45.0 40.3 -11.9 -15.3 24 62 B L G >< S+ 0 0 40 -4,-1.7 3,-0.8 -5,-0.3 -3,-0.1 0.789 98.6 47.2 -54.6 -42.1 42.1 -8.9 -16.8 25 63 B D G 34 S+ 0 0 119 -5,-0.5 -1,-0.3 -4,-0.3 -2,-0.1 0.574 105.6 62.6 -79.1 -5.2 45.6 -10.4 -17.3 26 64 B K G <4 S+ 0 0 88 -3,-2.2 -1,-0.2 -4,-0.1 2,-0.2 0.683 81.2 102.3 -83.3 -22.1 44.1 -13.5 -18.9 27 65 B L << + 0 0 23 -3,-0.8 2,-0.3 -4,-0.8 5,-0.1 -0.434 46.1 153.7 -70.0 129.1 42.6 -11.4 -21.8 28 66 B S + 0 0 70 -2,-0.2 3,-0.2 3,-0.2 -2,-0.0 -0.990 36.1 21.6-156.8 151.4 44.5 -11.7 -25.1 29 67 B G S S- 0 0 59 -2,-0.3 111,-0.2 1,-0.2 146,-0.1 -0.149 86.0 -85.7 76.7 178.0 44.0 -11.3 -28.8 30 68 B E S S+ 0 0 103 144,-0.1 2,-0.4 109,-0.1 109,-0.3 0.425 100.9 77.2-107.6 -2.2 41.1 -9.4 -30.2 31 69 B S + 0 0 19 -3,-0.2 2,-0.3 143,-0.2 82,-0.2 -0.920 55.6 169.9-110.8 136.8 38.3 -12.0 -30.3 32 70 B Q E -B 112 0A 1 80,-2.1 80,-2.7 -2,-0.4 2,-0.4 -0.971 21.6-154.8-141.2 156.5 36.4 -13.0 -27.1 33 71 B T E -BC 111 173A 0 140,-1.6 140,-1.9 -2,-0.3 2,-0.5 -0.997 9.4-159.2-128.6 134.8 33.4 -15.1 -26.1 34 72 B V E -BC 110 172A 1 76,-3.0 76,-2.2 -2,-0.4 2,-0.5 -0.969 6.0-172.0-111.8 130.0 31.4 -14.5 -22.9 35 73 B V E +BC 109 171A 18 136,-2.7 136,-3.0 -2,-0.5 2,-0.4 -0.985 13.1 170.7-122.9 127.1 29.3 -17.2 -21.5 36 74 B M E -BC 108 170A 0 72,-2.5 72,-3.0 -2,-0.5 2,-0.6 -0.981 24.0-165.3-146.5 120.2 27.0 -16.3 -18.6 37 75 B K E +BC 107 169A 18 132,-3.0 132,-1.7 -2,-0.4 131,-1.2 -0.952 33.3 161.4-105.2 115.8 24.2 -18.1 -16.8 38 76 B F E -BC 106 167A 0 68,-2.0 68,-2.8 -2,-0.6 2,-0.4 -0.943 31.8-146.8-138.3 156.0 22.3 -15.6 -14.7 39 77 B K E + C 0 166A 64 127,-2.3 127,-2.3 -2,-0.3 2,-0.1 -0.924 16.8 169.0-117.3 144.6 19.0 -15.0 -12.9 40 78 B A + 0 0 2 64,-0.4 125,-0.1 -2,-0.4 64,-0.1 -0.576 14.2 151.1-155.7 91.5 17.2 -11.7 -12.4 41 79 B D S S+ 0 0 54 1,-0.2 56,-0.1 -2,-0.1 124,-0.1 0.441 83.6 35.2-101.0 -3.5 13.7 -11.9 -11.1 42 80 B K S S+ 0 0 134 122,-0.2 -1,-0.2 55,-0.1 28,-0.1 -0.331 84.7 172.4-138.2 56.2 13.8 -8.5 -9.4 43 81 B P - 0 0 20 0, 0.0 2,-0.1 0, 0.0 122,-0.1 -0.201 31.3-119.9 -70.4 158.2 15.9 -6.4 -11.8 44 82 B N - 0 0 60 120,-0.2 3,-0.2 118,-0.2 120,-0.0 -0.384 42.1 -92.4 -78.0 171.7 16.4 -2.6 -11.5 45 83 B S S S+ 0 0 82 1,-0.3 25,-2.0 24,-0.2 2,-0.4 0.898 112.0 5.7 -48.9 -50.3 15.3 -0.4 -14.5 46 84 B L E S+G 69 0B 59 23,-0.2 2,-0.3 116,-0.2 -1,-0.3 -0.980 79.0 163.3-143.8 121.9 18.7 -0.6 -16.0 47 85 B Q E -G 68 0B 0 21,-2.3 21,-2.5 -2,-0.4 2,-0.4 -0.996 31.3-130.5-147.4 138.5 21.6 -2.7 -14.8 48 86 B A E -G 67 0B 0 113,-2.7 19,-0.3 -2,-0.3 115,-0.2 -0.688 10.2-169.0 -84.1 135.3 24.9 -4.0 -16.1 49 87 B L E S+ 0 0 2 17,-3.6 102,-1.4 -2,-0.4 2,-0.3 0.810 77.1 7.5 -87.1 -32.2 25.6 -7.7 -15.6 50 88 B F E -GH 66 150B 0 16,-1.6 16,-2.4 100,-0.2 -1,-0.4 -0.997 67.2-171.7-156.2 141.0 29.3 -7.4 -16.5 51 89 B G E -GH 65 149B 0 98,-2.5 98,-3.1 -2,-0.3 2,-0.5 -0.998 17.6-168.0-142.8 138.9 31.7 -4.6 -17.3 52 90 B L E +GH 64 148B 0 12,-3.0 12,-3.7 -2,-0.4 2,-0.3 -0.986 36.9 166.6-118.0 117.4 35.2 -4.0 -18.6 53 91 B S E -GH 63 147B 1 94,-2.2 93,-2.8 -2,-0.5 94,-2.3 -0.933 51.3-130.5-134.6 152.9 36.2 -0.4 -17.9 54 92 B N - 0 0 3 8,-2.7 102,-0.4 91,-0.4 8,-0.4 -0.935 33.4-171.0 -83.1 108.6 38.9 2.2 -17.8 55 93 B S + 0 0 15 -2,-0.8 102,-0.5 89,-0.3 2,-0.2 0.262 40.8 119.3 -90.4 14.3 37.9 3.4 -14.3 56 94 B K S > S- 0 0 97 88,-0.2 3,-2.2 3,-0.2 100,-0.2 -0.506 76.7 -84.0 -90.5 150.3 40.2 6.4 -14.4 57 95 B A T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 -0.200 116.1 19.2 -50.5 125.4 39.2 10.1 -14.2 58 96 B G T 3 S+ 0 0 59 -3,-0.1 -1,-0.3 98,-0.0 3,-0.2 0.439 105.3 86.8 90.4 1.3 38.3 11.4 -17.6 59 97 B F X + 0 0 59 -3,-2.2 3,-1.4 1,-0.1 -5,-0.3 -0.227 40.4 132.5-123.5 44.7 37.6 8.0 -19.1 60 98 B K T 3 S+ 0 0 104 1,-0.3 -1,-0.1 95,-0.1 -3,-0.1 0.709 74.6 51.0 -72.7 -19.6 34.0 7.6 -18.2 61 99 B N T 3 S+ 0 0 49 -3,-0.2 2,-0.6 1,-0.1 -1,-0.3 -0.015 84.1 96.0-107.4 30.6 33.1 6.5 -21.7 62 100 B N < + 0 0 0 -3,-1.4 -8,-2.7 -8,-0.4 2,-0.3 -0.774 63.1 101.5-114.8 85.3 35.8 3.9 -22.1 63 101 B Y E -GI 53 79B 1 16,-0.8 16,-2.4 -2,-0.6 2,-0.4 -0.998 57.0-135.8-159.0 159.2 34.1 0.6 -21.2 64 102 B F E +GI 52 78B 0 -12,-3.7 -12,-3.0 -2,-0.3 2,-0.3 -0.961 32.0 174.8-114.4 140.2 32.5 -2.6 -22.3 65 103 B S E -GI 51 77B 0 12,-1.9 12,-1.3 -2,-0.4 2,-0.5 -0.987 32.0-151.7-140.8 153.7 29.2 -3.8 -20.7 66 104 B I E +GI 50 76B 0 -16,-2.4 -17,-3.6 -2,-0.3 -16,-1.6 -0.998 40.4 170.4-114.2 119.4 26.6 -6.5 -20.9 67 105 B F E -GI 48 75B 8 8,-3.0 8,-2.4 -2,-0.5 2,-0.3 -0.838 21.9-160.9-129.0 167.1 23.4 -4.9 -19.6 68 106 B M E -GI 47 74B 0 -21,-2.5 -21,-2.3 -2,-0.3 2,-0.3 -0.948 10.8-139.2-140.9 161.2 19.7 -5.5 -19.3 69 107 B R E > -G 46 0B 95 4,-2.0 3,-1.7 -2,-0.3 -23,-0.2 -0.783 31.4-112.9-112.5 164.5 16.5 -3.5 -18.7 70 108 B D T 3 S+ 0 0 54 -25,-2.0 -25,-0.1 -2,-0.3 -24,-0.1 0.540 114.0 72.1 -76.0 -0.7 13.5 -4.4 -16.5 71 109 B S T 3 S- 0 0 32 -26,-0.3 541,-0.7 2,-0.1 -1,-0.3 0.560 123.0-102.4 -79.5 -10.2 11.6 -4.6 -19.8 72 110 B G S < S+ 0 0 1 -3,-1.7 22,-2.2 1,-0.3 23,-1.0 0.352 75.6 144.4 101.3 -1.8 13.5 -7.9 -20.6 73 111 B E - 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