==== 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 2O87 . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR G.ROOS,R.LORIS,J.MESSENS . 102 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5280.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 72 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 14.7 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 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 28.4 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 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 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 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 2 A A 0 0 127 0, 0.0 2,-0.7 0, 0.0 50,-0.3 0.000 360.0 360.0 360.0 -70.8 2.8 5.4 10.9 2 3 A I 0 0 41 48,-0.1 50,-0.2 50,-0.0 37,-0.1 -0.811 360.0 360.0 -93.7 112.2 5.9 7.1 9.6 3 4 A V 0 0 95 48,-1.4 50,-1.9 -2,-0.7 47,-0.0 -0.549 360.0 360.0 -82.9 360.0 5.1 9.8 7.0 4 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 5 6 A V 0 0 21 0, 0.0 50,-0.4 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 147.5 8.5 14.1 3.5 6 7 A T > - 0 0 59 48,-0.1 4,-1.2 1,-0.0 3,-0.2 -0.707 360.0 -89.7-130.6-178.6 10.4 15.6 0.5 7 8 A D T 4 S+ 0 0 47 -2,-0.2 4,-0.4 1,-0.2 3,-0.2 0.876 122.0 57.8 -61.2 -35.9 12.2 18.9 -0.5 8 9 A A T 4 S+ 0 0 97 1,-0.2 -1,-0.2 2,-0.1 4,-0.1 0.867 120.3 21.1 -63.6 -41.8 8.9 20.1 -1.8 9 10 A D T > S+ 0 0 46 -3,-0.2 4,-2.6 1,-0.1 5,-0.3 0.288 90.7 106.0-114.2 9.4 6.8 19.9 1.3 10 11 A F H X S+ 0 0 5 -4,-1.2 4,-3.3 1,-0.2 -2,-0.1 0.957 82.5 46.2 -52.9 -63.1 9.4 19.9 4.1 11 12 A D H 4 S+ 0 0 111 -4,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.776 114.2 53.8 -51.4 -29.2 8.9 23.4 5.3 12 13 A S H 4 S+ 0 0 77 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.2 0.947 115.4 34.2 -72.7 -51.9 5.2 22.6 5.2 13 14 A K H < S+ 0 0 85 -4,-2.6 2,-0.9 1,-0.2 3,-0.4 0.804 117.1 56.6 -75.3 -31.5 5.2 19.4 7.4 14 15 A V S < S+ 0 0 7 -4,-3.3 -1,-0.2 -5,-0.3 3,-0.1 -0.790 82.6 83.4-104.6 90.4 8.1 20.6 9.7 15 16 A E S S+ 0 0 122 -2,-0.9 2,-0.4 1,-0.4 -1,-0.2 0.415 79.2 48.2-155.7 -31.0 6.9 23.9 11.2 16 17 A S S S- 0 0 64 -3,-0.4 -1,-0.4 63,-0.2 2,-0.1 -0.982 102.4 -11.1-128.3 131.4 4.6 23.4 14.2 17 18 A G S S- 0 0 32 -2,-0.4 62,-2.2 -3,-0.1 2,-0.5 -0.434 98.7 -35.8 88.6-162.7 5.3 21.1 17.1 18 19 A V E +A 78 0A 12 30,-0.4 32,-2.0 60,-0.2 2,-0.3 -0.901 57.3 173.6-107.7 127.3 7.9 18.5 17.6 19 20 A Q E -Ab 77 50A 3 58,-2.2 58,-3.6 -2,-0.5 2,-0.6 -0.979 23.0-150.2-131.6 145.3 9.1 16.3 14.8 20 21 A L E -Ab 76 51A 3 30,-2.6 32,-2.6 -2,-0.3 2,-0.6 -0.974 19.4-157.9-114.1 115.7 11.8 13.7 14.5 21 22 A V E -Ab 75 52A 0 54,-2.7 54,-1.9 -2,-0.6 2,-0.7 -0.875 2.3-154.4-103.6 120.5 13.2 13.5 10.9 22 23 A D E -Ab 74 53A 2 30,-3.0 32,-2.8 -2,-0.6 2,-0.7 -0.822 3.7-159.5 -95.5 110.9 15.0 10.4 9.8 23 24 A F E +Ab 73 54A 0 50,-2.6 50,-1.1 -2,-0.7 2,-0.2 -0.813 34.1 144.5 -90.3 114.1 17.4 11.0 6.9 24 25 A W E - b 0 55A 68 30,-1.6 32,-2.7 -2,-0.7 33,-0.4 -0.752 32.9-154.5-138.8-175.3 18.0 7.6 5.3 25 26 A A > - 0 0 1 -2,-0.2 3,-1.2 30,-0.2 6,-0.1 -0.963 33.4-110.1-161.1 156.7 18.7 5.9 1.9 26 27 A T T 3 S+ 0 0 109 -2,-0.3 6,-0.1 1,-0.2 -1,-0.1 0.813 116.2 54.4 -63.1 -33.4 18.1 2.5 0.4 27 28 A W T 3 S+ 0 0 162 1,-0.0 2,-0.8 -3,-0.0 -1,-0.2 0.530 85.0 103.7 -79.5 -4.9 21.8 1.7 0.3 28 29 A a <> - 0 0 9 -3,-1.2 4,-1.3 1,-0.2 -3,-0.2 -0.691 50.1-172.2 -85.3 106.5 22.1 2.4 4.1 29 30 A G H > S+ 0 0 56 -2,-0.8 4,-1.2 1,-0.2 3,-0.3 0.909 84.3 47.0 -64.7 -47.0 22.3 -0.8 6.1 30 31 A S H > S+ 0 0 51 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.767 105.5 62.5 -69.1 -22.4 22.1 0.6 9.6 31 32 A a H > S+ 0 0 5 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.901 101.7 50.5 -66.9 -38.8 19.2 2.7 8.5 32 33 A K H < S+ 0 0 69 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.860 108.0 54.7 -65.2 -31.9 17.3 -0.5 7.7 33 34 A M H < S+ 0 0 131 -4,-1.2 4,-0.4 1,-0.2 -1,-0.2 0.849 110.3 44.7 -69.4 -35.2 18.2 -1.6 11.3 34 35 A I H >X S+ 0 0 0 -4,-1.7 4,-1.8 1,-0.2 3,-0.7 0.780 92.5 83.8 -79.1 -29.4 16.7 1.6 12.8 35 36 A A H 3X S+ 0 0 31 -4,-1.9 4,-2.0 1,-0.3 3,-0.4 0.867 91.1 45.6 -41.9 -57.3 13.5 1.5 10.7 36 37 A P H 3> S+ 0 0 70 0, 0.0 4,-1.5 0, 0.0 -1,-0.3 0.843 109.4 56.9 -59.7 -33.5 11.6 -0.9 13.0 37 38 A V H <> S+ 0 0 25 -3,-0.7 4,-2.4 -4,-0.4 -2,-0.2 0.884 108.1 47.7 -64.4 -38.1 12.7 1.0 16.1 38 39 A L H X S+ 0 0 0 -4,-1.8 4,-3.0 -3,-0.4 -1,-0.2 0.877 105.3 57.3 -70.6 -39.9 11.1 4.2 14.7 39 40 A E H X S+ 0 0 115 -4,-2.0 4,-0.6 -5,-0.2 -1,-0.2 0.850 112.5 43.0 -60.0 -33.7 7.9 2.5 13.8 40 41 A E H >X S+ 0 0 47 -4,-1.5 4,-1.8 2,-0.2 3,-1.0 0.934 113.3 49.7 -76.5 -48.3 7.5 1.5 17.4 41 42 A L H 3X S+ 0 0 0 -4,-2.4 4,-1.4 1,-0.3 -2,-0.2 0.869 104.1 61.3 -56.3 -38.9 8.6 4.9 18.8 42 43 A A H 3< S+ 0 0 16 -4,-3.0 -1,-0.3 1,-0.2 -2,-0.2 0.826 105.3 48.0 -57.9 -32.9 6.1 6.5 16.4 43 44 A A H X< S+ 0 0 68 -3,-1.0 3,-1.4 -4,-0.6 -1,-0.2 0.888 105.6 56.1 -76.1 -41.8 3.4 4.6 18.3 44 45 A D H 3< S+ 0 0 115 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.742 115.0 40.1 -62.9 -23.4 4.6 5.6 21.7 45 46 A Y T >X S+ 0 0 24 -4,-1.4 4,-2.6 4,-0.1 3,-2.5 0.070 75.0 149.2-116.3 25.7 4.4 9.2 20.8 46 47 A E T <4 S+ 0 0 137 -3,-1.4 4,-0.1 1,-0.3 -3,-0.1 -0.417 81.8 9.7 -59.9 122.1 1.1 9.3 18.8 47 48 A G T 34 S+ 0 0 85 2,-0.3 -1,-0.3 -2,-0.2 3,-0.1 0.305 125.9 66.8 89.5 -11.8 -0.3 12.8 19.4 48 49 A K T <4 S+ 0 0 49 -3,-2.5 -30,-0.4 1,-0.4 2,-0.3 0.790 111.0 2.5-105.6 -47.8 2.9 14.0 21.1 49 50 A A < - 0 0 5 -4,-2.6 -1,-0.4 -7,-0.2 2,-0.4 -0.967 63.3-131.3-141.4 155.5 5.4 13.9 18.2 50 51 A D E -b 19 0A 81 -32,-2.0 -30,-2.6 -2,-0.3 2,-0.5 -0.840 14.2-151.2-106.7 144.7 5.5 13.2 14.5 51 52 A I E -b 20 0A 7 -2,-0.4 -48,-1.4 -50,-0.3 2,-0.3 -0.974 18.3-177.6-119.4 124.1 8.1 11.0 12.9 52 53 A L E -b 21 0A 5 -32,-2.6 -30,-3.0 -2,-0.5 2,-0.4 -0.841 16.3-145.2-120.1 157.3 9.1 11.7 9.3 53 54 A K E -b 22 0A 49 -50,-1.9 2,-0.4 -2,-0.3 -30,-0.2 -0.978 10.9-172.5-123.1 134.2 11.4 10.0 6.7 54 55 A L E -b 23 0A 0 -32,-2.8 -30,-1.6 -2,-0.4 2,-0.7 -0.956 18.7-142.1-131.6 112.8 13.4 11.8 4.1 55 56 A D E >> -b 24 0A 31 -2,-0.4 4,-1.2 -50,-0.4 3,-0.6 -0.624 10.4-154.7 -72.4 109.4 15.3 9.8 1.5 56 57 A V T 34 S+ 0 0 18 -32,-2.7 7,-0.2 -2,-0.7 -1,-0.2 0.783 88.8 58.7 -60.4 -28.2 18.6 11.8 1.0 57 58 A D T 34 S+ 0 0 86 -33,-0.4 -1,-0.2 1,-0.2 -32,-0.1 0.892 114.0 36.3 -68.9 -37.3 19.1 10.5 -2.6 58 59 A E T <4 S+ 0 0 90 -3,-0.6 -1,-0.2 1,-0.2 -51,-0.2 0.576 127.7 36.9 -90.3 -9.3 15.8 11.9 -3.8 59 60 A N X + 0 0 15 -4,-1.2 4,-1.4 -53,-0.1 3,-0.4 -0.380 64.9 152.8-139.6 57.6 16.0 15.1 -1.6 60 61 A P H > + 0 0 80 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.795 67.4 62.7 -60.5 -31.4 19.6 16.2 -1.5 61 62 A S H > S+ 0 0 73 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.929 104.4 46.0 -65.8 -41.8 18.9 19.9 -0.9 62 63 A T H > S+ 0 0 10 -3,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.889 113.5 51.1 -65.5 -35.4 17.1 19.4 2.4 63 64 A A H <>S+ 0 0 9 -4,-1.4 5,-2.7 1,-0.2 -2,-0.2 0.910 112.5 46.5 -65.3 -40.6 20.0 17.1 3.4 64 65 A A H ><5S+ 0 0 62 -4,-2.7 3,-2.0 1,-0.2 -2,-0.2 0.926 105.7 59.2 -67.2 -44.8 22.5 19.8 2.4 65 66 A K H 3<5S+ 0 0 116 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.821 111.2 40.9 -55.1 -34.7 20.5 22.5 4.2 66 67 A Y T 3<5S- 0 0 38 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.110 112.6-114.3-104.3 24.3 20.9 20.7 7.6 67 68 A E T < 5 + 0 0 133 -3,-2.0 2,-1.1 1,-0.2 -3,-0.2 0.817 50.7 170.4 51.6 36.7 24.5 19.6 7.1 68 69 A V < + 0 0 17 -5,-2.7 -1,-0.2 1,-0.2 3,-0.1 -0.685 7.4 156.9 -80.3 103.7 23.6 15.9 7.0 69 70 A M + 0 0 156 -2,-1.1 2,-0.3 1,-0.2 -1,-0.2 0.879 60.6 23.9 -94.4 -47.1 26.8 14.3 5.8 70 71 A S S S- 0 0 70 2,-0.1 -1,-0.2 18,-0.0 18,-0.0 -0.759 87.8 -90.1-116.1 164.9 26.6 10.7 7.1 71 72 A I S S+ 0 0 30 -2,-0.3 -41,-0.2 1,-0.1 2,-0.1 -0.975 88.8 42.3-143.5 159.8 23.5 8.6 7.8 72 73 A P S S+ 0 0 1 0, 0.0 16,-2.4 0, 0.0 2,-0.4 0.369 72.9 163.1 -67.1 145.4 21.5 7.5 9.6 73 74 A T E -AC 23 87A 5 -50,-1.1 -50,-2.6 14,-0.2 2,-0.4 -0.995 18.9-164.1-132.8 137.0 21.1 11.0 11.1 74 75 A L E -AC 22 86A 0 12,-2.9 12,-3.1 -2,-0.4 2,-0.4 -0.987 4.7-165.9-124.7 131.4 18.0 11.9 13.1 75 76 A I E -AC 21 85A 7 -54,-1.9 -54,-2.7 -2,-0.4 2,-0.6 -0.974 12.8-142.7-123.7 132.4 17.1 15.5 13.8 76 77 A V E -AC 20 84A 0 8,-2.5 7,-3.4 -2,-0.4 8,-1.1 -0.816 20.1-165.6 -94.1 121.8 14.6 16.8 16.3 77 78 A F E -AC 19 82A 0 -58,-3.6 -58,-2.2 -2,-0.6 2,-0.4 -0.844 9.2-172.7-107.2 143.9 12.7 19.8 15.2 78 79 A K E > S-AC 18 81A 66 3,-2.5 3,-2.3 -2,-0.4 -60,-0.2 -0.989 76.4 -17.7-135.4 123.7 10.6 22.1 17.4 79 80 A D T 3 S- 0 0 104 -62,-2.2 -63,-0.2 -2,-0.4 -1,-0.1 0.918 131.0 -48.7 43.6 54.9 8.4 24.8 15.8 80 81 A G T 3 S+ 0 0 18 -63,-0.4 -1,-0.3 1,-0.2 -64,-0.1 0.483 117.2 109.5 69.7 4.3 10.4 24.5 12.5 81 82 A Q E < S-C 78 0A 129 -3,-2.3 -3,-2.5 -66,-0.1 2,-0.4 -0.932 70.7-121.9-118.3 135.4 13.8 24.7 14.2 82 83 A P E +C 77 0A 60 0, 0.0 -5,-0.3 0, 0.0 3,-0.1 -0.579 38.4 164.1 -70.7 121.4 16.4 21.9 14.5 83 84 A V E + 0 0 62 -7,-3.4 2,-0.3 -2,-0.4 -6,-0.2 0.504 57.7 21.0-118.6 -7.3 17.1 21.5 18.3 84 85 A D E -C 76 0A 59 -8,-1.1 -8,-2.5 2,-0.0 2,-0.4 -0.988 57.7-155.4-159.3 154.3 18.8 18.2 18.6 85 86 A K E -C 75 0A 108 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.994 3.9-171.6-140.6 133.5 20.8 15.6 16.5 86 87 A V E -C 74 0A 18 -12,-3.1 -12,-2.9 -2,-0.4 2,-0.3 -0.983 11.0-161.6-124.9 131.2 21.4 11.9 16.8 87 88 A V E -C 73 0A 71 -2,-0.4 -14,-0.2 -14,-0.2 -16,-0.1 -0.870 48.1 -3.4-115.8 146.3 23.9 10.0 14.6 88 89 A G S S- 0 0 24 -16,-2.4 -14,-0.1 -2,-0.3 2,-0.0 -0.013 105.6 -21.4 71.2-178.6 24.2 6.3 13.9 89 90 A F + 0 0 94 -16,-0.0 -2,-0.1 1,-0.0 -58,-0.1 -0.329 63.9 178.5 -63.5 143.8 22.1 3.4 15.3 90 91 A Q - 0 0 55 -4,-0.1 -53,-0.1 -2,-0.0 -2,-0.0 -0.986 26.5-118.3-149.1 135.3 20.4 4.1 18.6 91 92 A P > - 0 0 58 0, 0.0 4,-1.6 0, 0.0 3,-0.3 -0.316 37.0-100.8 -71.8 160.2 18.1 1.8 20.7 92 93 A K H > S+ 0 0 47 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.873 118.9 57.4 -46.2 -48.7 14.4 2.8 21.4 93 94 A E H > S+ 0 0 74 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.923 105.2 48.7 -50.8 -56.1 15.2 4.1 24.9 94 95 A N H > S+ 0 0 76 -3,-0.3 4,-1.3 1,-0.2 -1,-0.2 0.882 111.6 49.8 -54.0 -43.5 17.9 6.6 23.8 95 96 A L H X S+ 0 0 3 -4,-1.6 4,-1.7 2,-0.2 -1,-0.2 0.890 111.1 48.1 -66.1 -38.7 15.6 8.1 21.1 96 97 A A H X S+ 0 0 17 -4,-2.2 4,-2.7 1,-0.2 5,-0.3 0.888 107.3 57.5 -67.7 -36.8 12.7 8.4 23.5 97 98 A E H X S+ 0 0 82 -4,-2.5 4,-0.7 -5,-0.2 -1,-0.2 0.832 107.0 48.9 -61.8 -31.7 15.1 10.1 26.0 98 99 A V H < S+ 0 0 30 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.855 111.7 48.0 -76.7 -35.9 15.8 12.7 23.3 99 100 A L H >X S+ 0 0 0 -4,-1.7 3,-2.5 1,-0.2 4,-0.9 0.941 108.2 52.1 -70.1 -47.5 12.2 13.4 22.5 100 101 A D H 3< S+ 0 0 94 -4,-2.7 3,-0.3 1,-0.3 -1,-0.2 0.797 99.1 67.6 -58.4 -28.0 11.0 13.8 26.1 101 102 A K T 3< S+ 0 0 83 -4,-0.7 -1,-0.3 -5,-0.3 -2,-0.2 0.504 112.2 31.6 -70.4 -2.6 13.9 16.3 26.4 102 103 A H T <4 0 0 35 -3,-2.5 -1,-0.2 -84,-0.0 -2,-0.2 0.424 360.0 360.0-133.0 -6.1 11.9 18.5 24.0 103 104 A L < 0 0 120 -4,-0.9 -54,-0.0 -3,-0.3 -55,-0.0 -0.272 360.0 360.0 -86.8 360.0 8.2 17.8 24.7