==== 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 12-DEC-06 2O85 . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR G.ROOS,R.LORIS,J.MESSENS . 103 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5352.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 72 69.9 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 . 8 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 28.2 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 1 0 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 0 125 0, 0.0 2,-0.6 0, 0.0 50,-0.3 0.000 360.0 360.0 360.0 -75.3 2.9 5.2 11.0 2 3 A I - 0 0 38 48,-0.1 2,-0.4 50,-0.0 50,-0.2 -0.838 360.0-148.7 -98.1 119.3 5.9 7.0 9.6 3 4 A V E -a 52 0A 64 48,-1.3 50,-1.9 -2,-0.6 2,-0.1 -0.701 11.6-129.9 -90.6 135.9 5.2 9.7 7.0 4 5 A K E -a 53 0A 70 -2,-0.4 2,-0.3 48,-0.2 50,-0.2 -0.468 22.8-165.3 -78.4 153.3 7.7 10.4 4.2 5 6 A V - 0 0 2 48,-2.5 50,-0.4 -2,-0.1 2,-0.2 -0.974 3.1-167.4-139.5 150.7 8.8 14.0 3.5 6 7 A T >> - 0 0 59 -2,-0.3 4,-1.2 48,-0.1 3,-0.5 -0.779 42.4 -92.5-131.7 175.6 10.6 15.6 0.5 7 8 A D T 34 S+ 0 0 49 -2,-0.2 4,-0.3 1,-0.2 3,-0.1 0.850 121.2 57.6 -57.7 -33.0 12.3 18.8 -0.6 8 9 A A T 34 S+ 0 0 99 1,-0.2 -1,-0.2 2,-0.1 4,-0.1 0.821 119.5 22.0 -69.3 -36.1 9.0 20.1 -1.9 9 10 A D T <> S+ 0 0 36 -3,-0.5 4,-2.3 1,-0.1 5,-0.2 0.294 88.9 107.6-118.2 11.2 6.9 19.8 1.3 10 11 A F H X S+ 0 0 4 -4,-1.2 4,-2.5 1,-0.2 -2,-0.1 0.928 83.8 44.2 -54.5 -54.9 9.5 19.9 4.1 11 12 A D H 4 S+ 0 0 110 -4,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.774 112.6 56.1 -63.1 -25.8 8.8 23.4 5.3 12 13 A S H 4 S+ 0 0 95 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.909 115.9 34.1 -71.8 -43.6 5.1 22.6 5.1 13 14 A K H < S+ 0 0 88 -4,-2.3 2,-0.7 1,-0.2 3,-0.3 0.707 115.7 56.3 -86.6 -22.5 5.3 19.5 7.3 14 15 A V S < S+ 0 0 7 -4,-2.5 -1,-0.2 -5,-0.2 3,-0.1 -0.811 79.7 91.2-111.7 88.3 8.1 20.7 9.7 15 16 A E S S+ 0 0 53 -2,-0.7 2,-0.4 1,-0.4 -1,-0.1 0.497 78.4 38.1-148.2 -29.9 6.7 24.0 11.1 16 17 A S S S- 0 0 88 -3,-0.3 -1,-0.4 63,-0.2 2,-0.1 -0.998 101.9 -4.4-138.0 137.0 4.8 23.4 14.3 17 18 A G S S- 0 0 34 -2,-0.4 62,-2.6 -3,-0.1 2,-0.5 -0.427 98.5 -38.8 86.2-162.7 5.3 21.1 17.3 18 19 A V E +B 78 0A 12 30,-0.4 32,-2.0 60,-0.2 2,-0.4 -0.906 56.2 175.4-109.1 126.8 8.0 18.5 17.6 19 20 A Q E -Bc 77 50A 5 58,-1.7 58,-3.1 -2,-0.5 2,-0.6 -0.967 21.6-149.0-128.4 145.7 9.1 16.3 14.7 20 21 A L E -Bc 76 51A 5 30,-3.1 32,-3.3 -2,-0.4 2,-0.6 -0.974 18.9-158.8-112.0 120.4 11.8 13.6 14.5 21 22 A V E -Bc 75 52A 0 54,-2.4 54,-1.8 -2,-0.6 2,-0.7 -0.909 3.5-154.5-108.0 122.0 13.2 13.5 11.0 22 23 A D E -Bc 74 53A 0 30,-3.4 32,-3.0 -2,-0.6 2,-0.8 -0.836 3.6-159.1 -96.0 112.8 15.1 10.3 9.8 23 24 A F E +Bc 73 54A 0 50,-2.4 50,-1.0 -2,-0.7 2,-0.2 -0.839 34.3 149.4 -92.6 109.7 17.6 11.0 7.0 24 25 A W E - c 0 55A 72 30,-1.5 32,-2.8 -2,-0.8 33,-0.3 -0.700 32.2-155.5-132.6-177.1 18.1 7.6 5.4 25 26 A A > - 0 0 1 -2,-0.2 3,-1.6 30,-0.2 6,-0.2 -0.968 32.1-114.0-160.6 151.4 19.0 5.9 2.1 26 27 A T T 3 S+ 0 0 111 -2,-0.3 6,-0.1 1,-0.3 -1,-0.0 0.771 114.9 54.7 -61.3 -29.3 18.4 2.5 0.5 27 28 A W T 3 S+ 0 0 163 1,-0.1 2,-0.9 4,-0.0 -1,-0.3 0.472 84.7 105.0 -84.0 -0.3 22.1 1.6 0.5 28 29 A a <> - 0 0 11 -3,-1.6 4,-1.3 1,-0.2 -3,-0.2 -0.705 46.6-175.9 -89.4 103.1 22.3 2.3 4.2 29 30 A G H > S+ 0 0 58 -2,-0.9 4,-1.3 1,-0.2 3,-0.4 0.916 85.5 50.1 -61.8 -46.6 22.5 -0.9 6.3 30 31 A T H > S+ 0 0 69 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.814 106.1 58.4 -63.9 -29.4 22.5 0.8 9.7 31 32 A a H > S+ 0 0 6 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.851 104.1 50.4 -67.4 -35.4 19.4 2.8 8.6 32 33 A K H < S+ 0 0 70 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.822 106.4 57.9 -71.0 -29.0 17.5 -0.5 7.9 33 34 A M H < S+ 0 0 132 -4,-1.3 4,-0.3 1,-0.2 -1,-0.2 0.779 110.1 41.2 -71.6 -29.3 18.5 -1.6 11.4 34 35 A I H X S+ 0 0 2 -4,-1.1 4,-1.6 -3,-0.2 3,-0.3 0.627 91.5 88.2 -94.3 -13.7 16.9 1.4 13.1 35 36 A A H X S+ 0 0 25 -4,-1.1 4,-1.7 1,-0.2 3,-0.5 0.906 89.3 46.7 -49.9 -52.4 13.7 1.4 10.9 36 37 A P H > S+ 0 0 70 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.843 108.4 57.5 -61.7 -32.3 11.8 -1.0 13.2 37 38 A V H > S+ 0 0 29 -3,-0.3 4,-2.0 -4,-0.3 -2,-0.2 0.841 107.3 47.7 -67.3 -32.4 12.8 0.9 16.2 38 39 A L H X S+ 0 0 1 -4,-1.6 4,-2.8 -3,-0.5 -1,-0.2 0.826 105.1 58.1 -77.8 -33.0 11.3 4.1 14.8 39 40 A E H X S+ 0 0 115 -4,-1.7 4,-1.0 2,-0.2 -2,-0.2 0.872 111.7 42.7 -64.4 -35.2 8.0 2.4 13.9 40 41 A E H >X S+ 0 0 47 -4,-1.4 4,-2.3 2,-0.2 3,-0.7 0.949 113.3 51.1 -72.8 -50.7 7.6 1.4 17.6 41 42 A L H 3X S+ 0 0 0 -4,-2.0 4,-1.1 1,-0.3 -2,-0.2 0.886 105.0 58.5 -51.8 -43.4 8.7 4.8 18.8 42 43 A A H 3< S+ 0 0 14 -4,-2.8 3,-0.4 1,-0.2 -1,-0.3 0.880 107.3 46.5 -55.4 -41.5 6.2 6.4 16.5 43 44 A A H X< S+ 0 0 72 -4,-1.0 3,-1.5 -3,-0.7 -1,-0.2 0.909 106.3 58.1 -67.7 -44.3 3.4 4.4 18.2 44 45 A D H 3< S+ 0 0 112 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.702 115.9 37.5 -58.0 -21.3 4.7 5.3 21.7 45 46 A Y T >X S+ 0 0 26 -4,-1.1 3,-2.5 -3,-0.4 4,-2.2 0.066 71.9 148.5-123.6 27.6 4.3 9.0 20.7 46 47 A E T <4 S+ 0 0 87 -3,-1.5 4,-0.1 1,-0.3 -3,-0.1 -0.457 83.8 13.0 -62.3 125.3 1.1 9.3 18.6 47 48 A G T 34 S+ 0 0 88 2,-0.3 -1,-0.3 -2,-0.2 3,-0.1 0.335 123.1 67.8 90.0 -9.3 -0.2 12.7 19.4 48 49 A K T <4 S- 0 0 48 -3,-2.5 -30,-0.4 1,-0.4 2,-0.3 0.786 111.2 -4.0-106.6 -47.6 3.0 13.8 21.0 49 50 A A < - 0 0 6 -4,-2.2 -1,-0.4 -7,-0.2 2,-0.4 -0.966 61.6-126.3-145.7 159.0 5.5 14.0 18.1 50 51 A D E - c 0 19A 82 -32,-2.0 -30,-3.1 -2,-0.3 2,-0.5 -0.878 15.9-152.6-107.3 139.4 5.6 13.2 14.4 51 52 A I E - c 0 20A 7 -2,-0.4 -48,-1.3 -50,-0.3 2,-0.3 -0.963 19.7-176.3-114.4 123.6 8.3 10.9 13.0 52 53 A L E -ac 3 21A 3 -32,-3.3 -30,-3.4 -2,-0.5 2,-0.4 -0.849 16.2-144.7-119.8 154.7 9.2 11.6 9.3 53 54 A K E -ac 4 22A 40 -50,-1.9 -48,-2.5 -2,-0.3 2,-0.4 -0.961 11.3-173.9-120.1 137.1 11.5 10.0 6.8 54 55 A L E - c 0 23A 0 -32,-3.0 -30,-1.5 -2,-0.4 2,-0.6 -0.948 19.3-141.8-134.5 112.1 13.5 11.8 4.2 55 56 A D E > - c 0 24A 29 -2,-0.4 4,-1.2 -50,-0.4 3,-0.2 -0.611 10.8-154.0 -70.9 115.2 15.5 9.8 1.5 56 57 A V T 4 S+ 0 0 21 -32,-2.8 -1,-0.1 -2,-0.6 7,-0.1 0.730 88.4 57.5 -68.2 -21.7 18.8 11.7 1.0 57 58 A D T 4 S+ 0 0 86 -33,-0.3 -1,-0.2 1,-0.2 -32,-0.1 0.908 114.4 36.9 -73.8 -39.4 19.4 10.5 -2.5 58 59 A E T 4 S+ 0 0 89 -3,-0.2 -2,-0.2 1,-0.2 -1,-0.2 0.620 125.8 40.4 -85.6 -13.3 16.0 11.8 -3.8 59 60 A N X + 0 0 14 -4,-1.2 4,-1.3 1,-0.1 3,-0.4 -0.473 64.5 155.0-134.2 63.6 16.1 15.0 -1.7 60 61 A P H > + 0 0 79 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.800 67.6 60.2 -60.3 -34.8 19.7 16.3 -1.7 61 62 A S H > S+ 0 0 71 2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.887 104.6 46.6 -67.1 -39.8 18.9 20.0 -0.9 62 63 A T H > S+ 0 0 10 -3,-0.4 4,-1.5 2,-0.2 -1,-0.2 0.889 113.7 50.8 -68.3 -36.8 17.2 19.4 2.5 63 64 A A H <>S+ 0 0 9 -4,-1.3 5,-2.6 1,-0.2 -2,-0.2 0.905 112.8 45.7 -65.1 -41.2 20.1 17.1 3.4 64 65 A A H ><5S+ 0 0 68 -4,-2.3 3,-1.7 1,-0.2 -2,-0.2 0.902 106.4 60.3 -68.6 -40.5 22.6 19.8 2.4 65 66 A K H 3<5S+ 0 0 125 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.867 110.4 40.1 -56.2 -39.8 20.7 22.5 4.2 66 67 A Y T 3<5S- 0 0 40 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.118 113.3-112.4-100.0 23.3 21.0 20.8 7.6 67 68 A E T < 5 + 0 0 138 -3,-1.7 2,-1.1 1,-0.2 -3,-0.2 0.819 50.0 173.1 54.9 37.2 24.6 19.6 7.1 68 69 A V < + 0 0 20 -5,-2.6 -1,-0.2 1,-0.2 3,-0.1 -0.657 10.7 154.8 -79.9 102.8 23.7 15.9 7.0 69 70 A M + 0 0 158 -2,-1.1 2,-0.3 1,-0.2 -1,-0.2 0.816 60.7 30.3 -97.5 -38.8 27.1 14.3 6.1 70 71 A S S S- 0 0 60 2,-0.1 -1,-0.2 18,-0.0 18,-0.1 -0.925 86.5-101.0-123.5 149.0 26.7 10.8 7.4 71 72 A I S S+ 0 0 33 -2,-0.3 -41,-0.2 -3,-0.1 2,-0.1 -0.934 88.3 45.5-129.2 156.8 23.6 8.6 7.9 72 73 A P S S+ 0 0 4 0, 0.0 16,-1.5 0, 0.0 2,-0.4 0.447 72.9 162.5 -68.6 152.1 21.7 7.6 9.6 73 74 A T E -BD 23 87A 7 -50,-1.0 -50,-2.4 14,-0.2 2,-0.5 -0.990 20.4-162.4-139.3 131.4 21.1 11.0 11.2 74 75 A L E -BD 22 86A 5 12,-2.9 12,-2.9 -2,-0.4 2,-0.5 -0.968 7.2-167.8-116.9 129.3 18.1 11.9 13.3 75 76 A I E -BD 21 85A 7 -54,-1.8 -54,-2.4 -2,-0.5 2,-0.5 -0.979 12.6-144.0-122.6 128.2 17.2 15.5 13.9 76 77 A V E -BD 20 84A 2 8,-2.1 7,-2.9 -2,-0.5 8,-1.2 -0.774 19.0-165.4 -89.9 128.0 14.7 16.8 16.4 77 78 A F E -BD 19 82A 0 -58,-3.1 -58,-1.7 -2,-0.5 2,-0.4 -0.873 10.0-171.2-112.5 148.4 12.7 19.8 15.3 78 79 A K E > S-BD 18 81A 72 3,-2.4 3,-1.4 -2,-0.3 -60,-0.2 -0.944 76.9 -18.5-140.7 114.8 10.6 22.1 17.4 79 80 A D T 3 S- 0 0 102 -62,-2.6 -63,-0.2 -2,-0.4 -61,-0.1 0.923 129.9 -48.5 53.6 49.7 8.4 24.8 15.7 80 81 A G T 3 S+ 0 0 20 -63,-0.4 -1,-0.3 1,-0.2 -64,-0.1 0.466 118.1 105.4 75.3 1.2 10.5 24.6 12.5 81 82 A Q E < S-D 78 0A 133 -3,-1.4 -3,-2.4 -66,-0.1 2,-0.3 -0.947 72.4-120.3-119.6 134.9 13.9 24.8 14.2 82 83 A P E +D 77 0A 59 0, 0.0 -5,-0.3 0, 0.0 3,-0.1 -0.548 36.4 166.6 -70.2 125.4 16.4 22.0 14.7 83 84 A V E + 0 0 63 -7,-2.9 2,-0.3 -2,-0.3 -6,-0.2 0.526 58.7 14.4-117.5 -10.1 17.1 21.6 18.4 84 85 A D E -D 76 0A 64 -8,-1.2 -8,-2.1 2,-0.0 2,-0.3 -0.989 56.7-157.2-160.5 161.4 18.9 18.2 18.7 85 86 A K E -D 75 0A 109 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.996 2.0-167.7-149.9 139.9 20.7 15.6 16.7 86 87 A V E -D 74 0A 22 -12,-2.9 -12,-2.9 -2,-0.3 2,-0.3 -0.992 9.2-162.9-129.7 134.8 21.6 11.9 17.0 87 88 A V E +D 73 0A 80 -2,-0.4 -14,-0.2 -14,-0.2 -16,-0.1 -0.830 50.1 4.0-115.8 152.8 24.0 9.9 14.8 88 89 A G S S- 0 0 26 -16,-1.5 2,-0.1 -2,-0.3 -14,-0.1 -0.082 104.7 -24.3 72.0-173.3 24.4 6.2 14.3 89 90 A F + 0 0 99 -56,-0.0 -2,-0.1 0, 0.0 -58,-0.1 -0.449 62.2 178.7 -72.9 145.8 22.3 3.3 15.7 90 91 A Q - 0 0 55 -2,-0.1 -53,-0.0 -4,-0.1 -2,-0.0 -0.976 27.0-119.7-150.5 133.3 20.4 4.0 18.9 91 92 A P > - 0 0 41 0, 0.0 4,-1.4 0, 0.0 3,-0.4 -0.339 37.0-103.2 -70.6 159.3 18.0 1.8 21.0 92 93 A K H > S+ 0 0 33 1,-0.2 4,-2.7 2,-0.2 3,-0.4 0.870 119.0 61.4 -47.3 -45.5 14.4 2.9 21.5 93 94 A E H > S+ 0 0 140 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.925 103.8 47.0 -48.2 -57.7 15.2 4.0 25.1 94 95 A N H > S+ 0 0 78 -3,-0.4 4,-1.6 1,-0.2 -1,-0.2 0.805 113.0 49.0 -58.0 -33.7 17.8 6.6 24.0 95 96 A L H X S+ 0 0 7 -4,-1.4 4,-1.8 -3,-0.4 -1,-0.2 0.921 109.5 50.4 -74.3 -42.4 15.5 8.0 21.3 96 97 A A H X S+ 0 0 16 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.886 108.5 55.8 -60.5 -37.6 12.5 8.3 23.7 97 98 A E H X S+ 0 0 80 -4,-2.2 4,-1.0 -5,-0.3 -1,-0.2 0.931 105.7 49.4 -60.3 -47.1 14.9 10.1 26.1 98 99 A V H < S+ 0 0 32 -4,-1.6 -1,-0.2 1,-0.2 4,-0.2 0.832 111.6 50.2 -63.1 -33.1 15.8 12.7 23.5 99 100 A L H >X S+ 0 0 2 -4,-1.8 3,-2.2 1,-0.2 4,-0.7 0.929 106.0 52.1 -72.3 -45.8 12.2 13.4 22.7 100 101 A D H 3< S+ 0 0 92 -4,-2.4 3,-0.3 1,-0.3 -1,-0.2 0.737 99.6 67.5 -63.1 -19.9 11.0 13.8 26.2 101 102 A K T 3< S+ 0 0 84 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.672 110.4 33.9 -73.1 -14.9 13.8 16.4 26.6 102 103 A H T <4 0 0 36 -3,-2.2 -1,-0.2 -4,-0.2 -2,-0.2 0.373 360.0 360.0-120.7 1.0 11.9 18.6 24.1 103 104 A L < 0 0 122 -4,-0.7 -54,-0.0 -3,-0.3 -55,-0.0 -0.380 360.0 360.0 -93.0 360.0 8.3 17.9 24.9