==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 11-DEC-06 2O7K . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR G.ROOS,A.GARCIA-PINO,K.VAN BELLE,E.BROSENS,K.WAHNI, . 103 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5177.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 77 74.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 14.6 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 1.0 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 . 10 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 29.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.0 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 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 0 0 0 0 2 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 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 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 2 A A 0 0 135 0, 0.0 2,-0.6 0, 0.0 50,-0.3 0.000 360.0 360.0 360.0 155.7 2.8 5.2 10.8 2 3 A I - 0 0 38 48,-0.1 2,-0.3 50,-0.0 50,-0.2 -0.868 360.0-145.4-102.0 115.8 5.8 7.2 9.4 3 4 A V E -a 52 0A 74 48,-1.0 50,-1.8 -2,-0.6 2,-0.2 -0.569 15.4-126.9 -80.3 139.6 4.9 9.9 6.9 4 5 A K E -a 53 0A 71 -2,-0.3 2,-0.3 48,-0.2 50,-0.2 -0.558 24.9-166.6 -82.6 149.5 7.3 10.6 4.0 5 6 A V - 0 0 2 48,-2.4 50,-0.4 -2,-0.2 2,-0.2 -0.954 3.0-168.9-135.2 152.9 8.5 14.2 3.5 6 7 A T >> - 0 0 54 -2,-0.3 4,-1.3 48,-0.1 3,-0.6 -0.792 43.1 -93.0-134.1 176.0 10.3 15.7 0.5 7 8 A D T 34 S+ 0 0 51 -2,-0.2 4,-0.4 1,-0.2 3,-0.2 0.853 121.5 60.7 -59.6 -32.3 12.1 18.9 -0.4 8 9 A A T 34 S+ 0 0 99 1,-0.2 -1,-0.2 2,-0.1 4,-0.1 0.811 120.7 18.0 -66.6 -32.6 8.8 20.2 -1.8 9 10 A D T <> S+ 0 0 41 -3,-0.6 4,-2.1 2,-0.1 3,-0.4 0.259 89.3 107.4-125.9 13.2 6.8 20.0 1.4 10 11 A F H X S+ 0 0 6 -4,-1.3 4,-2.4 1,-0.2 5,-0.3 0.944 81.0 51.1 -56.4 -53.2 9.4 19.9 4.2 11 12 A D H > S+ 0 0 91 -4,-0.4 4,-0.9 1,-0.2 -1,-0.2 0.754 112.6 46.5 -58.1 -28.3 8.8 23.4 5.4 12 13 A S H 4 S+ 0 0 83 -3,-0.4 4,-0.2 2,-0.2 -1,-0.2 0.831 114.3 46.0 -85.4 -32.6 5.0 22.9 5.6 13 14 A K H < S+ 0 0 65 -4,-2.1 3,-0.4 1,-0.1 -2,-0.2 0.805 116.4 44.6 -78.3 -27.4 5.3 19.5 7.4 14 15 A V H < S+ 0 0 4 -4,-2.4 66,-1.3 -5,-0.2 67,-0.2 0.773 86.0 85.0 -89.8 -25.3 7.9 20.7 10.0 15 16 A E S < S+ 0 0 64 -4,-0.9 -1,-0.2 -5,-0.3 -2,-0.1 0.719 80.7 85.0 -47.5 -23.7 6.5 24.1 11.0 16 17 A S S S- 0 0 62 -3,-0.4 3,-0.1 -4,-0.2 -2,-0.1 0.737 95.2 -70.2 -53.5-136.5 4.4 22.2 13.6 17 18 A G S S- 0 0 32 1,-0.3 62,-2.5 62,-0.2 2,-0.5 0.604 92.6 -11.1 -96.1-113.4 5.4 21.2 17.0 18 19 A V E +B 78 0A 14 30,-0.4 32,-1.8 60,-0.2 2,-0.4 -0.822 68.2 170.3 -97.3 129.9 7.9 18.4 17.8 19 20 A Q E -Bc 77 50A 1 58,-2.6 58,-3.8 -2,-0.5 2,-0.6 -0.999 27.0-147.4-143.4 138.7 9.0 16.2 14.9 20 21 A L E -Bc 76 51A 4 30,-3.1 32,-3.2 -2,-0.4 2,-0.6 -0.917 18.3-159.4-104.0 121.3 11.7 13.6 14.4 21 22 A V E -Bc 75 52A 0 54,-2.7 54,-1.9 -2,-0.6 2,-0.7 -0.906 3.1-154.5-107.8 121.3 13.1 13.5 10.9 22 23 A D E -Bc 74 53A 0 30,-3.3 32,-3.3 -2,-0.6 2,-0.8 -0.825 3.8-159.8 -95.5 112.8 14.8 10.3 9.7 23 24 A F E +Bc 73 54A 0 50,-2.5 50,-1.2 -2,-0.7 2,-0.2 -0.847 34.0 148.3 -92.6 111.2 17.3 11.0 6.9 24 25 A W E - c 0 55A 68 30,-1.6 32,-3.1 -2,-0.8 33,-0.4 -0.707 32.7-155.7-134.1-175.5 17.8 7.7 5.2 25 26 A A > - 0 0 1 -2,-0.2 3,-1.6 30,-0.2 6,-0.1 -0.958 32.9-113.2-162.8 150.0 18.6 6.0 1.8 26 27 A T T 3 S+ 0 0 107 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.798 115.4 54.3 -59.4 -32.1 17.9 2.6 0.3 27 28 A W T 3 S+ 0 0 161 -3,-0.0 2,-0.7 4,-0.0 -1,-0.3 0.475 84.3 107.2 -82.6 -0.9 21.6 1.7 0.2 28 29 A a <> - 0 0 8 -3,-1.6 4,-1.2 1,-0.2 -3,-0.1 -0.692 47.9-172.0 -85.2 110.9 22.0 2.5 4.0 29 30 A G H >> S+ 0 0 51 -2,-0.7 4,-1.3 1,-0.2 3,-0.5 0.943 85.4 48.7 -66.7 -50.5 22.4 -0.7 6.0 30 31 A P H 3> S+ 0 0 64 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.780 107.3 59.3 -61.3 -26.1 22.2 0.8 9.6 31 32 A a H 3> S+ 0 0 3 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.873 101.0 53.4 -69.1 -38.2 19.0 2.7 8.4 32 33 A K H << S+ 0 0 70 -4,-1.2 -1,-0.2 -3,-0.5 -3,-0.1 0.851 108.4 52.7 -64.5 -32.2 17.4 -0.6 7.6 33 34 A M H < S+ 0 0 131 -4,-1.3 4,-0.4 1,-0.2 -2,-0.2 0.883 111.5 42.5 -72.3 -40.1 18.2 -1.7 11.2 34 35 A I H X S+ 0 0 2 -4,-1.7 4,-1.9 1,-0.2 3,-0.2 0.661 92.4 87.8 -81.8 -15.3 16.6 1.4 12.9 35 36 A A H X S+ 0 0 21 -4,-1.4 4,-1.8 1,-0.2 3,-0.4 0.910 90.2 44.2 -48.4 -54.8 13.5 1.4 10.6 36 37 A P H > S+ 0 0 70 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.846 110.3 57.1 -61.8 -32.6 11.5 -1.0 12.8 37 38 A V H > S+ 0 0 28 -4,-0.4 4,-2.2 -3,-0.2 -2,-0.2 0.859 106.8 48.6 -66.5 -35.1 12.6 0.9 15.9 38 39 A L H X S+ 0 0 0 -4,-1.9 4,-2.8 -3,-0.4 -1,-0.2 0.873 106.1 56.5 -72.4 -38.1 11.2 4.1 14.5 39 40 A E H X S+ 0 0 124 -4,-1.8 4,-1.3 -5,-0.2 -2,-0.2 0.882 111.9 43.2 -60.5 -38.2 7.9 2.4 13.6 40 41 A E H X S+ 0 0 48 -4,-1.6 4,-2.1 2,-0.2 3,-0.2 0.932 112.7 51.5 -71.7 -47.6 7.5 1.4 17.3 41 42 A L H X S+ 0 0 0 -4,-2.2 4,-0.9 1,-0.2 -2,-0.2 0.883 104.8 58.5 -55.7 -41.1 8.6 4.8 18.6 42 43 A A H >< S+ 0 0 11 -4,-2.8 3,-0.9 1,-0.2 -1,-0.2 0.922 106.7 47.2 -55.4 -46.9 6.0 6.4 16.3 43 44 A A H >< S+ 0 0 71 -4,-1.3 3,-1.3 1,-0.2 -1,-0.2 0.898 106.6 57.3 -63.0 -42.3 3.2 4.5 18.0 44 45 A D H 3< S+ 0 0 114 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.656 115.8 37.7 -64.2 -16.1 4.5 5.3 21.5 45 46 A Y T XX S+ 0 0 25 -4,-0.9 3,-3.2 -3,-0.9 4,-2.4 0.183 74.3 148.9-122.9 19.0 4.2 9.0 20.7 46 47 A E T <4 S+ 0 0 83 -3,-1.3 4,-0.1 1,-0.3 -3,-0.1 -0.308 82.6 13.2 -53.0 128.9 1.1 9.2 18.6 47 48 A G T 34 S+ 0 0 89 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.324 125.0 66.4 84.9 -11.2 -0.3 12.7 19.4 48 49 A K T <4 S+ 0 0 48 -3,-3.2 -30,-0.4 1,-0.4 2,-0.3 0.785 110.7 1.4-106.4 -50.1 2.9 13.7 21.0 49 50 A A < - 0 0 6 -4,-2.4 -1,-0.4 -7,-0.2 2,-0.4 -0.979 62.3-130.5-141.9 153.7 5.4 13.8 18.2 50 51 A D E - c 0 19A 76 -32,-1.8 -30,-3.1 -2,-0.3 2,-0.5 -0.833 15.1-152.7-103.0 141.1 5.5 13.2 14.4 51 52 A I E - c 0 20A 8 -2,-0.4 -48,-1.0 -50,-0.3 2,-0.3 -0.970 17.6-175.3-116.1 121.6 8.1 10.9 12.8 52 53 A L E -ac 3 21A 3 -32,-3.2 -30,-3.3 -2,-0.5 2,-0.4 -0.827 14.9-145.9-115.9 155.6 9.0 11.7 9.2 53 54 A K E -ac 4 22A 38 -50,-1.8 -48,-2.4 -2,-0.3 2,-0.4 -0.974 11.6-173.2-121.4 134.1 11.2 10.0 6.7 54 55 A L E - c 0 23A 0 -32,-3.3 -30,-1.6 -2,-0.4 2,-0.6 -0.937 18.9-142.5-132.4 110.1 13.3 11.8 4.1 55 56 A D E > - c 0 24A 31 -2,-0.4 4,-1.0 -50,-0.4 -30,-0.2 -0.587 11.0-154.4 -68.6 114.6 15.2 9.8 1.4 56 57 A V T 4 S+ 0 0 22 -32,-3.1 -1,-0.2 -2,-0.6 7,-0.2 0.763 88.4 59.0 -66.9 -24.1 18.4 11.8 1.0 57 58 A D T 4 S+ 0 0 85 -33,-0.4 -1,-0.2 1,-0.2 -32,-0.1 0.917 113.3 36.0 -70.1 -43.0 18.9 10.6 -2.6 58 59 A E T 4 S+ 0 0 96 1,-0.2 -51,-0.2 -3,-0.2 -1,-0.2 0.560 127.1 40.1 -86.1 -7.4 15.6 12.0 -3.9 59 60 A N X + 0 0 15 -4,-1.0 4,-1.3 1,-0.1 3,-0.3 -0.406 61.7 152.1-139.0 60.4 15.8 15.1 -1.7 60 61 A P H > + 0 0 78 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.807 67.9 66.3 -60.9 -32.0 19.5 16.4 -1.6 61 62 A S H > S+ 0 0 79 1,-0.2 4,-2.8 2,-0.2 5,-0.1 0.947 104.0 41.6 -57.0 -54.0 18.4 20.0 -0.9 62 63 A T H > S+ 0 0 10 -3,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.876 114.7 52.8 -63.5 -35.7 17.0 19.4 2.5 63 64 A A H <>S+ 0 0 10 -4,-1.3 5,-2.9 1,-0.2 -1,-0.2 0.889 111.9 45.9 -65.5 -38.4 19.9 17.1 3.4 64 65 A A H ><5S+ 0 0 66 -4,-2.6 3,-1.8 3,-0.2 -2,-0.2 0.921 107.3 58.0 -69.5 -45.0 22.4 19.8 2.4 65 66 A K H 3<5S+ 0 0 132 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.865 111.9 39.7 -54.0 -42.3 20.5 22.5 4.3 66 67 A Y T 3<5S- 0 0 38 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.076 113.1-114.1 -99.1 24.8 20.8 20.6 7.6 67 68 A E T < 5 + 0 0 138 -3,-1.8 2,-1.1 1,-0.2 -3,-0.2 0.818 47.8 175.0 50.5 39.8 24.3 19.5 7.0 68 69 A V < + 0 0 18 -5,-2.9 -1,-0.2 1,-0.2 3,-0.1 -0.667 10.9 156.3 -78.8 104.7 23.4 15.8 6.9 69 70 A M + 0 0 163 -2,-1.1 2,-0.3 1,-0.2 -1,-0.2 0.891 60.0 27.9 -94.1 -53.3 26.7 14.2 6.0 70 71 A S S S- 0 0 58 2,-0.1 -1,-0.2 18,-0.0 18,-0.1 -0.796 86.6-103.2-111.4 153.8 26.4 10.6 7.2 71 72 A I S S+ 0 0 29 -2,-0.3 2,-0.1 1,-0.1 -40,-0.1 -0.962 90.1 50.3-133.8 153.9 23.3 8.5 7.7 72 73 A P S S+ 0 0 3 0, 0.0 16,-2.6 0, 0.0 2,-0.4 0.347 74.6 159.9 -67.3 142.8 21.4 7.4 9.5 73 74 A T E -BD 23 87A 2 -50,-1.2 -50,-2.5 14,-0.2 2,-0.4 -0.995 20.2-165.2-133.2 136.4 21.0 10.9 11.0 74 75 A L E -BD 22 86A 2 12,-2.9 12,-2.9 -2,-0.4 2,-0.4 -0.992 3.6-167.0-124.5 129.2 17.9 11.8 13.0 75 76 A I E -BD 21 85A 8 -54,-1.9 -54,-2.7 -2,-0.4 2,-0.6 -0.971 13.3-142.8-120.9 132.1 17.1 15.5 13.7 76 77 A V E -BD 20 84A 1 8,-2.3 7,-3.2 -2,-0.4 8,-1.3 -0.821 18.4-159.9 -93.3 121.9 14.6 16.6 16.2 77 78 A F E -BD 19 82A 0 -58,-3.8 -58,-2.6 -2,-0.6 2,-0.5 -0.837 7.9-167.5-103.4 142.1 12.6 19.7 15.1 78 79 A K E > S-BD 18 81A 61 3,-3.2 3,-1.7 -2,-0.4 -60,-0.2 -0.966 75.8 -26.0-130.8 110.0 10.8 22.0 17.5 79 80 A D T 3 S- 0 0 105 -62,-2.5 -64,-0.2 -2,-0.5 -62,-0.2 0.929 129.6 -43.2 48.0 55.6 8.4 24.5 15.9 80 81 A G T 3 S+ 0 0 21 -66,-1.3 -1,-0.3 -63,-0.4 -65,-0.2 0.393 120.7 104.8 76.5 -2.9 10.3 24.5 12.6 81 82 A Q E < S-D 78 0A 135 -3,-1.7 -3,-3.2 -67,-0.2 2,-0.4 -0.922 72.6-121.5-116.8 135.6 13.7 24.7 14.3 82 83 A P E +D 77 0A 59 0, 0.0 -5,-0.3 0, 0.0 3,-0.1 -0.565 37.0 165.0 -71.1 126.2 16.3 21.9 14.6 83 84 A V E + 0 0 62 -7,-3.2 2,-0.3 -2,-0.4 -6,-0.2 0.580 58.7 20.1-117.7 -17.4 17.0 21.4 18.4 84 85 A D E -D 76 0A 64 -8,-1.3 -8,-2.3 2,-0.0 2,-0.4 -0.992 56.0-158.0-152.4 158.1 18.8 18.0 18.5 85 86 A K E -D 75 0A 93 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.999 4.2-172.9-142.5 135.3 20.7 15.5 16.4 86 87 A V E -D 74 0A 19 -12,-2.9 -12,-2.9 -2,-0.4 2,-0.3 -0.995 10.9-160.4-129.1 132.8 21.4 11.8 16.7 87 88 A V E +D 73 0A 75 -2,-0.4 -14,-0.2 -14,-0.2 -16,-0.1 -0.876 47.4 1.2-117.6 147.6 23.7 9.8 14.4 88 89 A G S S- 0 0 24 -16,-2.6 -14,-0.1 -2,-0.3 -18,-0.0 0.027 105.1 -22.5 73.3 176.4 24.1 6.1 13.7 89 90 A F - 0 0 97 -16,-0.0 -2,-0.1 1,-0.0 -58,-0.1 -0.273 66.0-177.2 -58.4 140.5 22.0 3.2 15.0 90 91 A Q - 0 0 52 -4,-0.1 2,-0.1 3,-0.0 -53,-0.1 -0.999 25.8-117.3-144.4 141.2 20.2 3.9 18.3 91 92 A P >> - 0 0 58 0, 0.0 4,-1.5 0, 0.0 3,-0.8 -0.390 34.4-110.2 -72.3 153.7 18.0 1.8 20.6 92 93 A K H 3> S+ 0 0 44 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.857 117.7 60.4 -52.8 -38.5 14.4 2.9 21.1 93 94 A E H 3> S+ 0 0 75 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.885 105.4 47.1 -57.8 -42.5 15.2 3.8 24.7 94 95 A N H <> S+ 0 0 81 -3,-0.8 4,-1.6 2,-0.2 -1,-0.2 0.815 112.9 48.0 -71.1 -32.0 17.8 6.4 23.6 95 96 A L H X S+ 0 0 4 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.908 109.5 52.0 -75.7 -41.2 15.5 7.9 21.0 96 97 A A H X S+ 0 0 18 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.896 107.3 54.5 -61.0 -40.2 12.6 8.2 23.3 97 98 A E H X S+ 0 0 53 -4,-1.6 4,-1.8 -5,-0.2 -1,-0.2 0.958 105.8 51.3 -58.5 -51.1 14.8 10.0 25.8 98 99 A V H < S+ 0 0 32 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.850 112.5 47.1 -55.7 -36.7 15.9 12.6 23.2 99 100 A L H >X S+ 0 0 0 -4,-1.8 3,-2.7 1,-0.2 4,-0.6 0.948 107.5 53.9 -71.2 -47.7 12.2 13.3 22.4 100 101 A D H >< S+ 0 0 92 -4,-2.7 3,-0.8 1,-0.3 -2,-0.2 0.821 98.5 66.2 -55.6 -31.4 11.1 13.6 26.0 101 102 A K T 3< S+ 0 0 89 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.582 110.9 35.3 -67.2 -8.2 13.8 16.2 26.5 102 103 A H T <4 0 0 38 -3,-2.7 -1,-0.2 -4,-0.1 -2,-0.2 0.350 360.0 360.0-127.4 2.6 11.9 18.4 24.1 103 104 A L << 0 0 122 -3,-0.8 -54,-0.0 -4,-0.6 -55,-0.0 -0.330 360.0 360.0 -95.9 360.0 8.2 17.7 24.8