==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 15-JUN-12 4FLQ . COMPND 2 MOLECULE: AMYLOSUCRASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA POLYSACCHAREA; . AUTHOR F.GUERIN,E.CHAMPION,C.MOULIS,S.BARBE,T.H.TRAN,S.MOREL,K.DESC . 628 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23450.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 440 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 7.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 3 0.5 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-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 . 45 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 197 31.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.6 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 2 2 3 1 2 0 0 2 2 1 0 1 1 2 0 0 0 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 3 4 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 3 5 0 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 ANTIPARALLEL BRIDGES PER LADDER . 2 2 0 0 1 0 0 1 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 1 A S 0 0 131 0, 0.0 43,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 133.5 40.2 42.6 -8.4 2 2 A P - 0 0 37 0, 0.0 2,-0.2 0, 0.0 42,-0.0 -0.176 360.0-135.8 -73.7 172.1 43.1 43.4 -5.9 3 3 A N > - 0 0 87 1,-0.0 4,-1.5 41,-0.0 5,-0.1 -0.620 26.8 -94.8-122.8-179.4 45.7 40.9 -4.8 4 4 A S H > S+ 0 0 13 -2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.879 120.1 52.6 -63.9 -42.7 47.4 39.8 -1.5 5 5 A Q H > S+ 0 0 108 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.853 107.7 52.0 -67.1 -35.4 50.4 42.0 -2.0 6 6 A Y H > S+ 0 0 90 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.908 111.7 45.2 -66.0 -44.7 48.2 45.1 -2.5 7 7 A L H X S+ 0 0 1 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.847 108.0 58.2 -69.3 -36.1 46.2 44.6 0.7 8 8 A K H X S+ 0 0 5 -4,-2.0 4,-1.9 2,-0.2 3,-0.2 0.933 109.1 43.3 -60.1 -48.3 49.3 43.8 2.8 9 9 A T H < S+ 0 0 59 -4,-1.6 4,-0.3 1,-0.2 -1,-0.2 0.810 113.0 53.6 -68.8 -29.6 50.9 47.2 2.0 10 10 A R H < S+ 0 0 110 -4,-1.4 -1,-0.2 2,-0.2 -2,-0.2 0.762 106.5 52.5 -73.6 -27.3 47.5 48.9 2.6 11 11 A I H >< S+ 0 0 6 -4,-1.8 3,-1.0 -3,-0.2 -2,-0.2 0.925 107.7 50.6 -68.8 -46.3 47.2 47.2 6.0 12 12 A L G >< S+ 0 0 4 -4,-1.9 3,-1.0 1,-0.3 -1,-0.2 0.546 88.7 87.0 -68.5 -8.5 50.7 48.6 6.9 13 13 A D G 3 S+ 0 0 93 -4,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.324 76.9 65.8 -74.9 5.7 49.5 52.0 5.8 14 14 A I G < S+ 0 0 120 -3,-1.0 -1,-0.2 2,-0.1 2,-0.2 0.681 91.6 76.8 -94.4 -25.4 48.1 52.6 9.3 15 15 A Y S < S- 0 0 55 -3,-1.0 0, 0.0 -4,-0.2 0, 0.0 -0.499 87.8-113.6 -83.5 152.2 51.5 52.6 10.8 16 16 A T > - 0 0 79 -2,-0.2 4,-2.8 1,-0.1 3,-0.3 -0.538 39.0-100.6 -78.3 153.9 54.0 55.5 10.6 17 17 A P H > S+ 0 0 113 0, 0.0 4,-1.6 0, 0.0 -1,-0.1 0.817 120.6 54.9 -44.9 -43.3 57.1 54.9 8.5 18 18 A E H > S+ 0 0 87 1,-0.2 4,-0.8 2,-0.2 3,-0.2 0.952 115.9 34.4 -57.1 -56.5 59.3 54.2 11.6 19 19 A Q H >> S+ 0 0 100 -3,-0.3 4,-2.7 1,-0.2 3,-0.5 0.851 109.3 66.2 -72.4 -35.5 57.0 51.5 13.1 20 20 A R H 3X S+ 0 0 50 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.910 100.3 50.7 -48.1 -50.1 56.0 50.0 9.7 21 21 A A H 3X S+ 0 0 62 -4,-1.6 4,-0.7 1,-0.2 -1,-0.2 0.800 111.5 48.2 -61.3 -33.0 59.6 48.9 9.1 22 22 A G H < S+ 0 0 37 -4,-2.7 3,-1.4 1,-0.2 6,-0.4 0.924 106.2 55.9 -57.3 -48.2 56.4 45.5 11.9 24 24 A E H 3< S+ 0 0 95 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.739 107.3 49.6 -59.1 -26.6 57.6 44.2 8.5 25 25 A K H 3< S+ 0 0 114 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.577 91.9 105.7 -90.2 -9.2 60.6 42.5 10.1 26 26 A S S S+ 0 0 107 2,-0.2 4,-2.3 1,-0.2 5,-0.3 0.926 108.8 57.4 -63.1 -47.7 57.8 37.0 13.2 28 28 A D H > S+ 0 0 42 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.907 110.6 43.6 -50.5 -48.6 54.0 37.8 13.6 29 29 A W H > S+ 0 0 12 -6,-0.4 4,-3.7 2,-0.2 -1,-0.2 0.876 108.4 56.8 -68.1 -40.9 53.9 39.6 10.2 30 30 A R H X S+ 0 0 126 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.941 112.6 42.4 -54.5 -49.9 56.1 37.1 8.4 31 31 A Q H X S+ 0 0 12 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.926 116.1 48.4 -61.2 -48.1 53.5 34.4 9.3 32 32 A F H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 -2,-0.2 0.891 112.1 50.1 -58.7 -42.2 50.6 36.7 8.6 33 33 A S H X S+ 0 0 26 -4,-3.7 4,-1.8 2,-0.2 -2,-0.2 0.877 110.8 49.0 -64.1 -41.8 52.2 37.6 5.2 34 34 A R H X S+ 0 0 86 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.936 113.3 45.8 -62.4 -48.9 52.8 33.9 4.3 35 35 A R H X S+ 0 0 0 -4,-2.5 4,-3.1 1,-0.2 5,-0.4 0.853 109.1 55.9 -67.2 -37.4 49.1 33.0 5.1 36 36 A M H X S+ 0 0 0 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.918 108.9 48.3 -55.2 -45.8 47.9 36.0 3.3 37 37 A D H < S+ 0 0 71 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.904 118.6 38.9 -63.3 -43.5 49.7 34.8 0.2 38 38 A T H < S+ 0 0 84 -4,-2.1 4,-0.2 1,-0.1 -2,-0.2 0.919 128.6 26.8 -72.3 -44.4 48.4 31.2 0.5 39 39 A H H >X S+ 0 0 30 -4,-3.1 4,-1.6 1,-0.1 3,-0.7 0.657 97.9 79.3-105.6 -17.3 44.8 31.9 1.6 40 40 A F H 3X S+ 0 0 2 -4,-2.0 4,-3.0 -5,-0.4 5,-0.3 0.890 87.0 60.4 -60.9 -42.1 43.8 35.3 0.3 41 41 A P H 3> S+ 0 0 77 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.823 107.3 48.5 -58.5 -28.8 43.0 34.2 -3.3 42 42 A K H <> S+ 0 0 55 -3,-0.7 4,-2.9 -4,-0.2 -2,-0.2 0.918 111.1 49.0 -70.2 -47.6 40.4 31.8 -1.9 43 43 A L H X S+ 0 0 0 -4,-1.6 4,-2.7 2,-0.2 5,-0.3 0.934 113.8 46.5 -56.4 -50.9 38.8 34.6 0.3 44 44 A M H X S+ 0 0 15 -4,-3.0 4,-2.8 2,-0.2 -1,-0.2 0.915 113.6 47.6 -58.7 -50.3 38.7 36.9 -2.7 45 45 A N H X S+ 0 0 101 -4,-1.9 4,-2.0 -5,-0.3 -2,-0.2 0.928 114.1 47.7 -57.2 -48.5 37.2 34.3 -5.1 46 46 A E H X S+ 0 0 25 -4,-2.9 4,-1.1 2,-0.2 3,-0.2 0.959 116.7 40.8 -58.9 -56.7 34.6 33.3 -2.5 47 47 A L H X S+ 0 0 0 -4,-2.7 4,-3.2 1,-0.2 5,-0.4 0.863 112.3 56.9 -60.7 -39.3 33.5 36.8 -1.6 48 48 A D H X S+ 0 0 57 -4,-2.8 4,-2.3 -5,-0.3 -1,-0.2 0.884 103.5 53.9 -57.5 -40.4 33.6 37.9 -5.3 49 49 A S H < S+ 0 0 70 -4,-2.0 -1,-0.2 -3,-0.2 -2,-0.2 0.803 117.3 37.1 -68.0 -27.6 31.2 35.1 -6.2 50 50 A V H < S+ 0 0 18 -4,-1.1 -2,-0.2 -3,-0.3 -1,-0.2 0.891 131.5 25.2 -86.7 -46.0 28.7 36.3 -3.6 51 51 A Y H >< S+ 0 0 17 -4,-3.2 3,-1.2 1,-0.2 -3,-0.2 0.653 80.2 178.0-101.5 -17.5 29.1 40.1 -3.9 52 52 A G T 3< S- 0 0 29 -4,-2.3 -1,-0.2 -5,-0.4 -2,-0.1 -0.274 72.7 -3.6 56.3-126.3 30.4 40.5 -7.5 53 53 A N T 3 S+ 0 0 174 4,-0.1 -1,-0.3 3,-0.0 2,-0.1 -0.038 89.4 157.3 -89.4 30.7 30.9 44.2 -8.4 54 54 A N X - 0 0 62 -3,-1.2 3,-1.5 1,-0.1 4,-0.4 -0.366 44.8-136.2 -62.4 131.3 29.6 45.4 -5.1 55 55 A E T 3 S+ 0 0 190 1,-0.3 3,-0.4 2,-0.1 -1,-0.1 0.855 103.1 49.9 -52.4 -41.7 30.8 48.9 -4.2 56 56 A A T 3> S+ 0 0 15 1,-0.2 4,-2.6 2,-0.1 -1,-0.3 0.518 85.7 91.2 -81.7 -7.3 31.5 48.0 -0.6 57 57 A L H <> S+ 0 0 12 -3,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.915 89.5 39.3 -60.1 -52.5 33.5 44.8 -1.4 58 58 A L H > S+ 0 0 64 -4,-0.4 4,-2.9 -3,-0.4 5,-0.2 0.940 118.5 45.9 -66.0 -50.5 37.0 46.3 -1.5 59 59 A P H > S+ 0 0 60 0, 0.0 4,-2.5 0, 0.0 -2,-0.2 0.908 115.3 49.6 -58.6 -41.4 36.6 48.8 1.4 60 60 A M H X S+ 0 0 0 -4,-2.6 4,-3.1 2,-0.2 -2,-0.2 0.943 112.0 47.4 -57.3 -50.6 35.0 45.9 3.4 61 61 A L H X S+ 0 0 1 -4,-2.5 4,-2.6 -5,-0.2 5,-0.2 0.882 111.8 50.3 -62.3 -41.1 37.8 43.6 2.6 62 62 A E H X S+ 0 0 36 -4,-2.9 4,-1.8 2,-0.2 -1,-0.2 0.914 113.7 45.2 -61.0 -46.6 40.4 46.2 3.5 63 63 A M H X S+ 0 0 87 -4,-2.5 4,-1.8 -5,-0.2 -2,-0.2 0.924 114.1 49.0 -63.2 -47.1 38.8 46.9 6.8 64 64 A L H X S+ 0 0 0 -4,-3.1 4,-2.6 1,-0.2 -2,-0.2 0.905 113.2 45.8 -59.6 -46.1 38.3 43.1 7.5 65 65 A L H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.810 107.3 58.0 -73.3 -27.9 41.9 42.2 6.7 66 66 A A H X S+ 0 0 32 -4,-1.8 4,-1.9 -5,-0.2 -1,-0.2 0.909 111.5 43.2 -62.6 -43.0 43.2 45.2 8.8 67 67 A Q H X S+ 0 0 53 -4,-1.8 4,-3.8 2,-0.2 5,-0.3 0.916 107.3 60.0 -64.7 -47.8 41.4 43.7 11.8 68 68 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.927 109.1 44.3 -45.2 -51.9 42.6 40.2 10.9 69 69 A W H X S+ 0 0 2 -4,-2.1 4,-2.9 2,-0.2 -1,-0.2 0.921 114.3 47.7 -61.4 -48.1 46.2 41.4 11.3 70 70 A Q H X S+ 0 0 41 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.897 113.2 49.9 -59.0 -42.0 45.5 43.4 14.5 71 71 A S H X S+ 0 0 13 -4,-3.8 4,-0.9 1,-0.2 -2,-0.2 0.918 112.7 46.3 -63.0 -44.8 43.7 40.3 15.8 72 72 A Y H >< S+ 0 0 3 -4,-2.8 3,-0.5 -5,-0.3 -2,-0.2 0.903 109.5 54.5 -66.3 -39.5 46.6 38.1 14.9 73 73 A S H 3< S+ 0 0 45 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.908 114.1 41.2 -57.6 -42.3 49.1 40.5 16.4 74 74 A Q H 3< S+ 0 0 153 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.552 87.5 123.9 -83.5 -11.7 47.3 40.4 19.7 75 75 A R S << S- 0 0 6 -4,-0.9 5,-0.1 -3,-0.5 202,-0.1 -0.318 74.7-103.4 -57.6 124.7 46.7 36.7 19.5 76 76 A N >> - 0 0 95 201,-0.3 4,-1.3 1,-0.1 3,-0.8 -0.199 26.6-124.5 -50.1 136.8 48.1 35.0 22.6 77 77 A S H 3> S+ 0 0 81 1,-0.3 4,-1.3 2,-0.2 -1,-0.1 0.779 108.3 55.9 -62.0 -32.3 51.4 33.2 21.9 78 78 A S H 3> S+ 0 0 64 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.804 106.0 52.9 -70.1 -29.4 50.3 29.8 23.1 79 79 A L H <> S+ 0 0 11 -3,-0.8 4,-2.4 2,-0.2 -2,-0.2 0.815 103.8 57.0 -71.1 -32.5 47.4 29.9 20.7 80 80 A K H X S+ 0 0 21 -4,-1.3 4,-2.0 2,-0.2 -2,-0.2 0.843 103.5 53.6 -64.3 -36.5 49.9 30.7 17.9 81 81 A D H X S+ 0 0 109 -4,-1.3 4,-2.6 2,-0.2 -2,-0.2 0.937 109.7 46.5 -62.5 -47.5 51.7 27.5 18.8 82 82 A I H X S+ 0 0 40 -4,-1.6 4,-2.1 1,-0.2 5,-0.3 0.887 108.4 58.8 -58.9 -39.1 48.3 25.6 18.4 83 83 A D H X S+ 0 0 0 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.919 110.7 40.1 -53.0 -48.5 48.0 27.6 15.1 84 84 A I H X S+ 0 0 60 -4,-2.0 4,-1.4 1,-0.2 -2,-0.2 0.920 113.1 55.5 -69.6 -43.2 51.2 26.1 13.8 85 85 A A H X S+ 0 0 54 -4,-2.6 4,-1.0 1,-0.2 -1,-0.2 0.787 110.8 43.4 -61.1 -33.3 50.5 22.6 15.2 86 86 A R H < S+ 0 0 25 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.796 107.5 58.8 -87.4 -29.7 47.1 22.4 13.4 87 87 A E H < S+ 0 0 59 -4,-1.5 -2,-0.2 -5,-0.3 -1,-0.2 0.790 114.7 40.1 -57.4 -31.9 48.6 23.8 10.1 88 88 A N H < S+ 0 0 128 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.686 123.3 39.1 -92.8 -23.9 50.9 20.8 10.4 89 89 A N >< + 0 0 87 -4,-1.0 3,-1.5 -5,-0.2 -1,-0.2 -0.610 60.8 161.1-124.2 72.6 48.4 18.3 11.6 90 90 A P T 3 S+ 0 0 32 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.702 74.9 61.5 -64.6 -13.7 45.1 19.0 9.6 91 91 A D T > + 0 0 57 1,-0.2 3,-1.7 -3,-0.1 4,-0.3 0.183 64.5 110.3 -98.8 15.5 43.9 15.5 10.6 92 92 A W G X S+ 0 0 19 -3,-1.5 3,-0.9 1,-0.3 6,-0.2 0.798 76.8 57.0 -61.4 -30.1 43.9 15.9 14.3 93 93 A I G 3 S+ 0 0 0 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.641 100.7 59.2 -74.1 -14.6 40.1 15.7 14.3 94 94 A L G < S+ 0 0 24 -3,-1.7 459,-1.9 290,-0.1 -1,-0.2 0.487 82.0 114.6 -90.5 -4.9 40.4 12.3 12.6 95 95 A S X - 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