==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 12-NOV-07 3BCI . COMPND 2 MOLECULE: DISULFIDE BOND PROTEIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR B.HERAS,L.THONY-MEYER,J.L.MARTIN . 165 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9218.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 75.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 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 . 12 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 72 43.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 3.0 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 0 0 0 0 0 2 1 0 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 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 0 0 PARALLEL BRIDGES PER LADDER . 0 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 14 A G 0 0 136 0, 0.0 3,-0.1 0, 0.0 36,-0.0 0.000 360.0 360.0 360.0-147.8 -12.9 29.0 20.9 2 15 A K - 0 0 93 1,-0.2 35,-0.1 33,-0.0 36,-0.1 -0.565 360.0 -76.3 -92.7 158.3 -10.2 26.5 19.9 3 16 A P - 0 0 36 0, 0.0 35,-2.6 0, 0.0 2,-0.6 -0.126 42.0-139.9 -49.5 141.6 -7.0 25.8 21.8 4 17 A L E -a 38 0A 63 33,-0.2 142,-2.5 -3,-0.1 2,-0.6 -0.944 13.8-162.5-109.3 118.5 -4.3 28.4 21.3 5 18 A V E -aB 39 145A 0 33,-3.4 35,-2.5 -2,-0.6 2,-0.5 -0.894 8.3-172.2-103.4 120.2 -0.8 26.9 20.9 6 19 A V E -aB 40 144A 13 138,-3.0 138,-2.3 -2,-0.6 2,-0.5 -0.945 7.0-170.7-116.6 129.6 2.1 29.4 21.5 7 20 A V E -aB 41 143A 5 33,-2.5 35,-2.8 -2,-0.5 2,-0.4 -0.980 9.5-154.9-119.7 125.2 5.7 28.6 20.9 8 21 A Y E +aB 42 142A 12 134,-2.9 134,-1.1 -2,-0.5 2,-0.3 -0.847 40.6 102.0 -99.5 133.4 8.4 31.1 22.0 9 22 A G E -a 43 0A 0 33,-2.4 35,-2.8 -2,-0.4 36,-0.5 -0.905 56.4-104.6-173.9-156.3 11.7 31.1 20.2 10 23 A D > - 0 0 0 -2,-0.3 3,-1.8 33,-0.2 6,-0.2 -0.944 24.8-127.0-159.7 137.7 14.1 32.6 17.7 11 24 A Y T 3 S+ 0 0 0 -2,-0.3 69,-0.1 1,-0.3 -1,-0.0 0.714 112.7 54.8 -62.5 -19.2 15.1 31.4 14.2 12 25 A K T 3 S+ 0 0 3 68,-0.1 -1,-0.3 36,-0.1 71,-0.1 0.481 84.6 106.1 -92.3 -3.3 18.7 31.6 15.3 13 26 A a <> - 0 0 10 -3,-1.8 4,-1.5 1,-0.1 3,-0.2 -0.673 60.3-153.0 -84.2 120.9 18.1 29.3 18.3 14 27 A P H > S+ 0 0 52 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.876 96.1 47.5 -56.7 -44.3 19.5 25.8 17.9 15 28 A Y H > S+ 0 0 137 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.811 107.4 56.9 -70.2 -29.8 17.0 24.2 20.3 16 29 A a H > S+ 0 0 5 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.848 104.0 54.0 -67.7 -32.8 14.1 26.0 18.6 17 30 A K H X S+ 0 0 53 -4,-1.5 4,-2.3 1,-0.2 -1,-0.2 0.894 107.2 51.9 -66.9 -38.8 15.3 24.4 15.3 18 31 A E H X S+ 0 0 68 -4,-1.4 4,-2.6 2,-0.2 5,-0.3 0.896 107.2 51.3 -64.0 -43.1 15.0 21.0 17.1 19 32 A L H X>S+ 0 0 5 -4,-2.0 4,-3.4 2,-0.2 5,-0.8 0.947 110.0 50.4 -60.4 -46.5 11.5 21.7 18.3 20 33 A D H X5S+ 0 0 9 -4,-2.2 4,-0.6 1,-0.2 -2,-0.2 0.931 114.2 43.4 -56.6 -48.4 10.5 22.6 14.7 21 34 A E H <5S+ 0 0 96 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.877 123.1 36.8 -66.0 -40.6 12.0 19.4 13.3 22 35 A K H <5S+ 0 0 119 -4,-2.6 134,-0.4 -5,-0.2 4,-0.2 0.829 130.1 23.4 -82.9 -35.9 10.6 17.1 16.0 23 36 A V H >X5S+ 0 0 0 -4,-3.4 4,-2.4 -5,-0.3 3,-0.5 0.882 106.6 64.4-100.2 -49.3 7.2 18.7 16.7 24 37 A M H 3X S+ 0 0 74 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.942 117.1 30.0 -52.3 -49.7 5.4 17.9 11.2 26 39 A K H <> S+ 0 0 115 -3,-0.5 4,-2.8 -4,-0.2 5,-0.3 0.873 119.2 53.6 -77.2 -39.2 2.8 16.1 13.3 27 40 A L H X>S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 5,-1.7 0.916 112.1 47.4 -61.4 -41.6 1.4 19.1 15.1 28 41 A R H <>S+ 0 0 43 -4,-3.1 5,-2.7 -5,-0.2 6,-0.5 0.932 115.0 44.4 -64.7 -48.0 0.8 20.7 11.7 29 42 A K H <5S+ 0 0 163 -4,-1.7 -2,-0.2 -5,-0.4 -1,-0.2 0.907 123.4 33.6 -66.3 -42.0 -0.8 17.6 10.2 30 43 A N H <5S+ 0 0 59 -4,-2.8 -1,-0.2 -5,-0.1 -2,-0.2 0.653 136.9 6.2 -92.8 -15.3 -3.1 16.8 13.2 31 44 A Y T <>S+ 0 0 23 -4,-2.0 6,-1.9 -5,-0.3 5,-1.6 0.652 122.4 44.0-138.3 -30.1 -4.0 20.2 14.6 32 45 A I T > > - 0 0 35 -3,-0.2 3,-1.6 1,-0.1 4,-0.6 -0.539 70.0 -77.5 133.8 159.8 21.8 39.1 17.2 49 62 A K T 34 S+ 0 0 149 1,-0.3 4,-0.4 -2,-0.2 3,-0.1 0.688 125.6 57.4 -63.9 -18.4 20.8 42.2 15.2 50 63 A D T 3> S+ 0 0 8 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.609 86.6 79.2 -87.6 -12.4 19.7 40.0 12.4 51 64 A S H <> S+ 0 0 0 -3,-1.6 4,-2.0 1,-0.2 -40,-0.2 0.923 93.6 47.9 -59.0 -46.4 17.2 38.1 14.5 52 65 A I H X S+ 0 0 24 -4,-0.6 4,-2.2 -7,-0.2 -1,-0.2 0.811 108.3 55.4 -65.7 -31.4 14.6 40.9 14.3 53 66 A V H > S+ 0 0 23 -4,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.928 108.5 47.4 -68.0 -44.0 15.1 41.1 10.5 54 67 A G H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.890 110.8 53.3 -62.6 -38.1 14.3 37.4 10.2 55 68 A S H X S+ 0 0 1 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.891 107.0 51.2 -64.3 -41.7 11.3 38.0 12.5 56 69 A R H X S+ 0 0 34 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.942 111.3 46.5 -61.0 -49.0 10.0 40.8 10.3 57 70 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.911 112.3 52.4 -59.7 -41.6 10.2 38.7 7.1 58 71 A S H X S+ 0 0 2 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.922 110.8 46.0 -60.0 -47.1 8.5 35.9 9.0 59 72 A H H X S+ 0 0 24 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.828 109.7 55.1 -67.0 -31.7 5.6 38.1 10.1 60 73 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 5,-0.3 0.936 109.1 47.6 -66.2 -44.8 5.3 39.5 6.6 61 74 A V H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 7,-0.3 0.926 110.8 52.3 -60.3 -45.7 4.9 36.0 5.2 62 75 A L H < S+ 0 0 69 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.916 113.3 42.2 -57.9 -46.9 2.3 35.1 7.9 63 76 A M H < S+ 0 0 68 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.802 126.4 30.6 -74.7 -28.8 0.1 38.1 7.2 64 77 A Y H < S+ 0 0 53 -4,-2.0 -2,-0.2 -5,-0.2 -3,-0.2 0.641 135.4 22.6-104.1 -19.0 0.2 38.0 3.4 65 78 A A >X + 0 0 10 -4,-2.8 3,-2.3 -5,-0.3 4,-0.6 -0.381 66.2 162.5-145.2 60.7 0.7 34.3 2.7 66 79 A P G >4 S+ 0 0 80 0, 0.0 3,-1.0 0, 0.0 4,-0.5 0.819 74.8 59.9 -50.9 -37.9 -0.7 32.4 5.8 67 80 A K G 34 S+ 0 0 195 1,-0.2 4,-0.1 2,-0.1 -5,-0.1 0.596 109.7 44.5 -70.8 -7.4 -1.0 29.1 3.9 68 81 A S G <> S+ 0 0 23 -3,-2.3 4,-2.2 -7,-0.3 -1,-0.2 0.434 87.4 94.4-110.8 -5.4 2.8 29.2 3.2 69 82 A F H S+ 0 0 17 -4,-0.5 4,-2.4 1,-0.2 -1,-0.2 0.853 112.2 49.2 -63.1 -34.0 4.6 26.9 8.2 71 84 A D H > S+ 0 0 50 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.911 111.2 50.6 -69.4 -40.9 6.7 25.9 5.1 72 85 A F H X S+ 0 0 1 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.934 111.6 47.7 -59.4 -47.3 8.6 29.2 5.4 73 86 A Q H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.939 113.9 46.2 -60.6 -49.1 9.2 28.5 9.1 74 87 A K H X S+ 0 0 99 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.942 115.0 46.8 -59.6 -49.2 10.4 25.0 8.5 75 88 A Q H X S+ 0 0 63 -4,-3.0 4,-0.6 1,-0.2 -1,-0.2 0.821 112.2 50.6 -64.2 -32.8 12.6 26.0 5.6 76 89 A L H >< S+ 0 0 0 -4,-2.3 3,-1.1 -5,-0.2 4,-0.2 0.932 109.5 48.6 -73.0 -45.1 14.1 28.9 7.5 77 90 A F H >< S+ 0 0 4 -4,-2.5 3,-1.7 1,-0.3 -2,-0.2 0.887 106.1 60.6 -59.8 -36.4 15.0 26.8 10.5 78 91 A A H 3< S+ 0 0 71 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.732 102.4 51.4 -63.3 -23.3 16.6 24.3 8.2 79 92 A A T << S+ 0 0 26 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.370 80.7 143.0 -95.6 4.5 19.0 27.0 6.9 80 93 A Q < - 0 0 31 -3,-1.7 2,-0.2 -4,-0.2 -68,-0.1 -0.136 27.4-173.4 -49.7 132.9 20.2 27.9 10.4 81 94 A Q - 0 0 112 1,-0.2 -1,-0.1 4,-0.1 -2,-0.0 -0.409 46.1 -43.1-113.2-168.5 23.9 28.8 10.8 82 95 A D > - 0 0 87 1,-0.2 3,-1.7 -2,-0.2 5,-0.4 -0.367 53.4-131.4 -59.0 136.1 26.1 29.5 13.8 83 96 A E T 3 S+ 0 0 75 1,-0.3 -1,-0.2 -3,-0.1 -71,-0.1 0.627 105.1 64.3 -67.8 -12.4 24.1 31.8 16.1 84 97 A N T 3 S+ 0 0 139 2,-0.1 2,-0.3 -36,-0.0 -1,-0.3 0.568 91.0 81.1 -86.1 -8.6 27.2 34.1 16.3 85 98 A K S < S- 0 0 122 -3,-1.7 2,-1.4 -37,-0.0 3,-0.2 -0.730 82.7-131.6 -95.7 145.6 26.9 34.8 12.6 86 99 A E + 0 0 110 -2,-0.3 -3,-0.1 1,-0.2 -38,-0.1 -0.518 51.0 150.7 -92.3 65.2 24.4 37.4 11.3 87 100 A W + 0 0 18 -2,-1.4 2,-2.2 -5,-0.4 -1,-0.2 0.633 43.3 89.7 -73.9 -15.9 23.2 34.9 8.7 88 101 A L + 0 0 2 -3,-0.2 -1,-0.2 4,-0.1 2,-0.1 -0.409 62.6 159.7 -82.1 65.4 19.6 36.3 8.6 89 102 A T > - 0 0 63 -2,-2.2 4,-2.7 1,-0.1 5,-0.2 -0.398 55.8-114.7 -83.6 162.1 20.5 38.7 5.8 90 103 A K H > S+ 0 0 109 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.825 117.6 58.3 -66.3 -29.1 17.9 40.3 3.5 91 104 A E H > S+ 0 0 160 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.955 110.5 40.3 -63.9 -50.8 19.6 38.4 0.7 92 105 A L H > S+ 0 0 31 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.905 116.6 50.0 -65.9 -42.2 18.9 35.1 2.3 93 106 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.929 110.4 48.8 -64.2 -43.7 15.4 36.1 3.5 94 107 A D H X S+ 0 0 28 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.926 110.5 53.2 -61.0 -40.7 14.4 37.3 0.0 95 108 A K H X S+ 0 0 98 -4,-2.1 4,-1.3 -5,-0.2 -1,-0.2 0.910 110.4 46.7 -59.4 -42.8 15.8 34.0 -1.3 96 109 A H H < S+ 0 0 6 -4,-2.3 4,-0.4 2,-0.2 -1,-0.2 0.885 109.9 52.7 -69.0 -36.6 13.6 32.1 1.1 97 110 A I H >< S+ 0 0 0 -4,-2.6 3,-1.4 1,-0.2 5,-0.4 0.926 109.8 49.0 -64.4 -42.1 10.5 34.2 0.3 98 111 A K H >< S+ 0 0 106 -4,-2.6 3,-1.5 1,-0.3 -1,-0.2 0.795 99.5 67.3 -67.9 -26.5 11.0 33.5 -3.4 99 112 A Q T 3< S+ 0 0 74 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.644 87.9 68.4 -67.5 -14.0 11.3 29.7 -2.6 100 113 A L T < S- 0 0 23 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.707 96.7-143.2 -76.7 -20.0 7.7 29.8 -1.5 101 114 A H < + 0 0 158 -3,-1.5 -3,-0.1 -4,-0.3 -2,-0.1 0.914 37.1 162.9 57.6 49.0 6.7 30.3 -5.2 102 115 A L - 0 0 34 -5,-0.4 -1,-0.1 1,-0.2 -37,-0.0 -0.308 53.1 -71.2 -84.3 175.3 3.8 32.7 -4.5 103 116 A D >> - 0 0 93 1,-0.1 4,-2.3 -2,-0.1 3,-0.5 -0.408 53.5-107.0 -67.5 151.7 2.5 34.8 -7.3 104 117 A K H 3> S+ 0 0 128 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.862 115.6 47.9 -45.6 -53.3 4.9 37.6 -8.2 105 118 A E H 3> S+ 0 0 133 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.838 111.1 50.3 -63.8 -34.3 3.0 40.5 -6.7 106 119 A T H <> S+ 0 0 25 -3,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.929 111.2 50.8 -68.1 -42.4 2.4 38.8 -3.4 107 120 A E H X S+ 0 0 19 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.932 111.7 46.3 -57.5 -49.6 6.1 38.0 -3.3 108 121 A N H X S+ 0 0 63 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.872 110.0 55.0 -62.6 -38.8 7.0 41.7 -3.9 109 122 A K H X S+ 0 0 97 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.891 110.0 45.3 -62.2 -42.2 4.5 42.8 -1.3 110 123 A I H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 5,-0.2 0.929 112.5 50.6 -67.0 -47.1 6.0 40.6 1.4 111 124 A I H X S+ 0 0 21 -4,-2.2 4,-0.6 1,-0.2 -2,-0.2 0.887 114.4 43.6 -60.0 -42.4 9.6 41.6 0.5 112 125 A K H X S+ 0 0 136 -4,-2.3 4,-0.6 -5,-0.2 3,-0.5 0.884 110.6 56.2 -73.1 -36.9 8.8 45.3 0.6 113 126 A D H >< S+ 0 0 17 -4,-2.0 3,-1.1 1,-0.2 9,-0.3 0.930 105.6 47.6 -62.9 -47.4 6.7 45.1 3.8 114 127 A Y H 3< S+ 0 0 2 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.666 113.6 50.0 -71.0 -13.1 9.4 43.6 6.1 115 128 A K H 3< S+ 0 0 71 -4,-0.6 2,-0.6 -3,-0.5 -1,-0.2 0.466 91.1 93.5-100.6 -4.4 11.9 46.1 4.9 116 129 A T S X< S- 0 0 49 -3,-1.1 3,-1.8 -4,-0.6 6,-0.3 -0.806 82.1-116.9 -96.5 118.8 9.7 49.2 5.5 117 130 A K T 3 S+ 0 0 145 -2,-0.6 3,-0.1 1,-0.3 -2,-0.1 -0.205 95.4 6.0 -53.2 135.4 10.1 50.9 8.8 118 131 A D T 3 S+ 0 0 91 1,-0.2 -1,-0.3 2,-0.1 2,-0.0 0.671 91.6 145.1 63.1 22.0 6.9 50.8 10.9 119 132 A S <> - 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