==== 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 21-JUN-12 4FOV . 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) . 25327.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 405 61.6 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 . 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 . 1 0.2 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 . 75 11.4 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 . 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 . 4 11 7 3 2 6 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 0 129 0, 0.0 174,-0.0 0, 0.0 172,-0.0 0.000 360.0 360.0 360.0-179.3 38.8 -24.4 -26.7 2 40 A S - 0 0 92 1,-0.1 172,-0.3 172,-0.0 0, 0.0 -0.730 360.0 -92.1-108.6 154.8 38.8 -23.9 -22.9 3 41 A P - 0 0 39 0, 0.0 170,-0.2 0, 0.0 3,-0.1 -0.273 13.7-152.5 -61.6 148.6 37.9 -20.8 -20.8 4 42 A I S S+ 0 0 46 168,-2.6 2,-0.3 1,-0.3 169,-0.2 0.507 90.1 21.7 -92.2 -11.2 40.6 -18.3 -19.7 5 43 A F E +A 172 0A 18 167,-1.1 167,-1.8 2,-0.0 2,-0.4 -0.934 63.9 173.5-156.9 134.6 38.3 -17.5 -16.8 6 44 A Q E +A 171 0A 128 -2,-0.3 2,-0.3 165,-0.2 165,-0.2 -0.973 13.4 150.2-144.4 126.8 35.5 -19.3 -15.1 7 45 A G E +A 170 0A 16 163,-2.3 163,-2.8 -2,-0.4 2,-0.3 -0.904 11.4 171.2-144.1 173.7 33.6 -18.3 -12.0 8 46 A G E +A 169 0A 30 -2,-0.3 161,-0.3 161,-0.2 160,-0.2 -0.983 45.0 66.1-173.6 177.1 30.2 -18.7 -10.5 9 47 A S E + 0 0 105 159,-1.3 2,-0.6 -2,-0.3 159,-0.2 0.880 62.0 164.5 58.2 43.1 27.7 -18.3 -7.6 10 48 A Y E -A 167 0A 38 157,-2.6 157,-2.8 -3,-0.1 2,-0.6 -0.818 25.6-155.8 -93.6 121.5 27.9 -14.5 -7.7 11 49 A Q E -A 166 0A 113 -2,-0.6 2,-0.8 155,-0.2 155,-0.2 -0.846 1.4-160.5 -94.0 125.6 25.2 -12.6 -5.9 12 50 A L E +A 165 0A 0 153,-2.4 153,-2.3 -2,-0.6 2,-0.5 -0.851 21.3 163.7-106.6 93.1 24.6 -9.1 -7.2 13 51 A N E S-A 164 0A 90 -2,-0.8 151,-0.2 2,-0.4 3,-0.1 -0.518 78.4 -65.2-110.3 62.8 22.8 -7.3 -4.4 14 52 A N S S+ 0 0 74 149,-2.1 2,-0.3 -2,-0.5 150,-0.1 0.876 117.2 97.7 57.1 40.9 23.3 -3.7 -5.5 15 53 A K S S- 0 0 152 148,-0.5 -2,-0.4 135,-0.1 -1,-0.1 -0.809 71.6-129.7-157.9 112.6 27.0 -4.0 -5.0 16 54 A S - 0 0 30 -2,-0.3 2,-0.5 135,-0.1 135,-0.2 -0.170 15.3-135.5 -63.1 155.5 29.5 -4.8 -7.8 17 55 A I E -F 150 0B 47 133,-2.4 133,-2.3 135,-0.1 2,-0.5 -0.962 13.2-136.5-115.7 127.8 32.1 -7.5 -7.5 18 56 A D E +F 149 0B 91 -2,-0.5 131,-0.2 131,-0.2 4,-0.1 -0.730 34.3 158.7 -89.1 122.7 35.6 -6.9 -8.6 19 57 A I > + 0 0 4 129,-2.5 4,-1.9 -2,-0.5 5,-0.3 0.060 36.4 117.6-126.4 20.2 37.2 -9.7 -10.7 20 58 A S H > S+ 0 0 13 128,-0.6 4,-2.5 1,-0.2 5,-0.5 0.925 74.3 52.9 -53.0 -52.4 39.9 -7.6 -12.4 21 59 A S H 4 S+ 0 0 98 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.852 113.9 43.2 -52.9 -41.9 42.8 -9.6 -10.7 22 60 A L H 4 S+ 0 0 94 -3,-0.2 -1,-0.2 126,-0.1 -2,-0.2 0.818 128.4 22.8 -74.4 -31.7 41.3 -12.9 -12.0 23 61 A L H >X S+ 0 0 0 -4,-1.9 3,-1.8 -3,-0.3 4,-0.9 0.854 100.6 70.2-109.2 -43.2 40.4 -11.8 -15.5 24 62 A L G >< S+ 0 0 42 -4,-2.5 3,-0.9 1,-0.3 -3,-0.1 0.854 101.7 45.7 -61.0 -43.9 42.3 -8.8 -17.0 25 63 A D G 34 S+ 0 0 123 -5,-0.5 -1,-0.3 -4,-0.3 -2,-0.1 0.471 107.9 62.1 -77.7 -0.7 45.7 -10.3 -17.5 26 64 A K G <4 S+ 0 0 79 -3,-1.8 2,-0.3 2,-0.0 -1,-0.2 0.655 80.8 98.8 -90.7 -22.7 44.0 -13.3 -19.0 27 65 A L << + 0 0 25 -3,-0.9 2,-0.3 -4,-0.9 5,-0.1 -0.527 50.1 162.0 -72.7 125.9 42.5 -11.3 -21.9 28 66 A S + 0 0 72 -2,-0.3 3,-0.2 3,-0.2 -3,-0.0 -0.999 36.4 9.8-148.8 143.1 44.6 -11.6 -25.0 29 67 A G S S- 0 0 56 -2,-0.3 111,-0.2 1,-0.2 146,-0.1 -0.068 86.3 -77.9 75.9-179.8 44.0 -11.0 -28.7 30 68 A E S S+ 0 0 104 144,-0.1 2,-0.4 109,-0.1 109,-0.2 0.476 101.4 73.5-104.9 -4.8 41.1 -9.2 -30.4 31 69 A S + 0 0 18 -3,-0.2 2,-0.3 143,-0.2 82,-0.2 -0.928 56.5 169.9-111.8 136.0 38.3 -11.9 -30.4 32 70 A Q E -B 112 0A 0 80,-1.9 80,-3.0 -2,-0.4 2,-0.4 -0.985 21.1-155.6-142.5 153.2 36.4 -12.9 -27.2 33 71 A T E -BC 111 173A 0 140,-1.8 140,-2.2 -2,-0.3 2,-0.5 -0.991 8.1-161.0-127.6 135.6 33.3 -14.9 -26.1 34 72 A V E -BC 110 172A 1 76,-2.6 76,-2.5 -2,-0.4 2,-0.5 -0.978 4.1-170.9-114.7 127.5 31.4 -14.3 -22.9 35 73 A V E +BC 109 171A 6 136,-2.9 136,-2.5 -2,-0.5 2,-0.4 -0.982 12.7 174.7-117.5 126.0 29.1 -17.1 -21.6 36 74 A M E -BC 108 170A 0 72,-2.9 72,-3.1 -2,-0.5 2,-0.6 -0.978 21.4-166.9-139.5 120.5 26.9 -16.1 -18.7 37 75 A K E +BC 107 169A 11 132,-3.1 132,-2.0 -2,-0.4 131,-1.3 -0.951 33.6 157.8-103.8 117.7 24.2 -17.9 -16.9 38 76 A F E -BC 106 167A 1 68,-1.9 68,-3.0 -2,-0.6 2,-0.3 -0.959 33.6-144.8-144.2 153.9 22.3 -15.5 -14.7 39 77 A K E + C 0 166A 64 127,-2.6 127,-2.6 -2,-0.3 66,-0.1 -0.900 17.1 168.6-116.6 149.8 19.0 -14.8 -12.9 40 78 A A + 0 0 2 64,-0.4 125,-0.1 -2,-0.3 64,-0.1 -0.533 12.8 153.4-160.1 88.7 17.2 -11.5 -12.5 41 79 A D S S+ 0 0 46 1,-0.2 124,-0.1 -2,-0.1 56,-0.1 0.469 85.6 32.3 -99.9 -6.0 13.6 -11.8 -11.2 42 80 A K S S+ 0 0 131 122,-0.2 -1,-0.2 55,-0.1 28,-0.1 -0.379 85.9 175.6-140.5 61.0 13.7 -8.3 -9.6 43 81 A P - 0 0 17 0, 0.0 122,-0.1 0, 0.0 2,-0.1 -0.226 31.7-114.9 -66.1 154.1 15.9 -6.3 -11.9 44 82 A N - 0 0 57 120,-0.2 3,-0.2 118,-0.1 26,-0.1 -0.343 43.7 -91.6 -72.4 170.2 16.6 -2.6 -11.5 45 83 A S S S+ 0 0 79 1,-0.3 25,-1.8 24,-0.2 2,-0.3 0.856 112.2 2.6 -52.3 -41.6 15.3 -0.3 -14.3 46 84 A L E S+G 69 0B 56 23,-0.2 2,-0.3 116,-0.2 -1,-0.3 -0.929 81.1 165.6-151.8 121.1 18.6 -0.5 -16.1 47 85 A Q E -G 68 0B 0 21,-2.7 21,-2.9 -2,-0.3 2,-0.4 -0.998 30.3-131.3-145.5 144.5 21.6 -2.6 -14.9 48 86 A A E -G 67 0B 0 113,-2.8 19,-0.3 -2,-0.3 115,-0.2 -0.777 9.4-169.8 -93.2 135.4 24.9 -4.0 -16.1 49 87 A L E S+ 0 0 4 17,-2.8 102,-1.7 -2,-0.4 2,-0.3 0.824 76.5 12.3 -84.1 -35.8 25.7 -7.6 -15.6 50 88 A F E -GH 66 150B 0 16,-1.3 16,-2.3 100,-0.3 2,-0.4 -1.000 66.5-173.5-150.7 136.9 29.3 -7.3 -16.6 51 89 A G E -GH 65 149B 0 98,-3.2 98,-3.4 -2,-0.3 2,-0.4 -0.995 18.9-171.7-138.5 143.0 31.8 -4.5 -17.3 52 90 A L E +GH 64 148B 0 12,-2.8 12,-3.4 -2,-0.4 2,-0.3 -0.990 38.1 160.9-120.0 120.2 35.3 -3.9 -18.5 53 91 A S E -GH 63 147B 0 94,-1.9 93,-2.7 -2,-0.4 94,-1.5 -0.939 52.7-120.7-140.7 157.4 36.1 -0.2 -18.0 54 92 A N - 0 0 3 8,-2.7 102,-0.5 5,-0.4 8,-0.3 -0.920 32.6-171.2 -87.2 111.1 38.8 2.4 -17.6 55 93 A S + 0 0 16 -2,-0.8 102,-0.4 89,-0.3 2,-0.1 0.385 44.1 114.1 -88.6 3.9 37.9 3.5 -14.1 56 94 A K S > S- 0 0 90 88,-0.3 3,-1.9 100,-0.2 100,-0.3 -0.402 79.0 -84.9 -83.7 153.2 40.2 6.5 -14.2 57 95 A A T 3 S+ 0 0 82 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.0 -0.241 114.2 20.4 -52.3 130.8 39.2 10.2 -14.1 58 96 A G T 3 S+ 0 0 61 -3,-0.1 -1,-0.3 98,-0.0 3,-0.2 0.412 104.2 86.1 89.6 -2.3 38.4 11.6 -17.5 59 97 A F X + 0 0 60 -3,-1.9 3,-1.6 1,-0.1 -5,-0.4 -0.155 40.5 133.3-123.6 39.1 37.7 8.2 -19.1 60 98 A K T 3 S+ 0 0 89 1,-0.3 -1,-0.1 95,-0.1 -3,-0.1 0.706 74.3 52.3 -58.3 -24.0 34.0 7.8 -18.1 61 99 A N T 3 S+ 0 0 63 -3,-0.2 2,-0.6 1,-0.1 -1,-0.3 -0.006 83.6 94.7-110.3 27.2 33.2 6.8 -21.7 62 100 A N < + 0 0 1 -3,-1.6 -8,-2.7 -8,-0.3 2,-0.3 -0.839 62.2 101.7-116.0 89.8 35.8 4.0 -22.1 63 101 A Y E -GI 53 79B 1 16,-0.7 16,-2.5 -2,-0.6 2,-0.4 -0.991 55.0-139.4-161.6 157.5 34.1 0.8 -21.2 64 102 A F E +GI 52 78B 0 -12,-3.4 -12,-2.8 -2,-0.3 2,-0.3 -0.972 32.3 170.5-113.5 138.1 32.4 -2.4 -22.4 65 103 A S E -GI 51 77B 1 12,-2.0 12,-1.8 -2,-0.4 2,-0.5 -0.996 33.4-144.6-143.3 152.8 29.3 -3.6 -20.7 66 104 A I E +GI 50 76B 0 -16,-2.3 -17,-2.8 -2,-0.3 -16,-1.3 -0.987 39.3 177.5-107.2 121.8 26.5 -6.2 -21.0 67 105 A F E -GI 48 75B 11 8,-2.9 8,-2.1 -2,-0.5 2,-0.3 -0.854 19.9-163.4-126.5 162.5 23.3 -4.6 -19.7 68 106 A M E -GI 47 74B 0 -21,-2.9 -21,-2.7 -2,-0.3 2,-0.3 -0.938 10.1-143.8-136.1 159.9 19.6 -5.3 -19.3 69 107 A R E > -G 46 0B 93 4,-2.0 3,-2.1 -2,-0.3 -23,-0.2 -0.862 32.5-111.6-114.8 158.1 16.5 -3.3 -18.6 70 108 A D T 3 S+ 0 0 57 -25,-1.8 -24,-0.1 -2,-0.3 -25,-0.1 0.444 114.7 71.6 -68.0 3.2 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 0.519 121.8-104.2 -86.7 -9.7 11.6 -4.4 -19.8 72 110 A G S < S+ 0 0 1 -3,-2.1 22,-2.3 1,-0.3 23,-0.9 0.380 74.5 144.4 98.2 -2.2 13.5 -7.6 -20.7 73 111 A E - 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