==== 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 2O89 . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR G.ROOS,R.LORIS,J.MESSENS . 103 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5308.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 74 71.8 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 . 11 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 8.7 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 0 122 0, 0.0 2,-0.6 0, 0.0 50,-0.3 0.000 360.0 360.0 360.0 -58.8 2.9 5.0 10.6 2 3 A I - 0 0 36 48,-0.1 2,-0.5 50,-0.0 50,-0.2 -0.877 360.0-138.6-102.6 120.4 5.9 7.0 9.4 3 4 A V E -a 52 0A 61 48,-1.4 50,-1.8 -2,-0.6 2,-0.1 -0.665 11.9-131.7 -86.4 126.6 5.2 9.8 6.9 4 5 A K E -a 53 0A 89 -2,-0.5 2,-0.3 48,-0.2 50,-0.2 -0.389 25.6-170.3 -67.8 144.0 7.6 10.3 4.0 5 6 A V - 0 0 1 48,-2.6 50,-0.4 -2,-0.1 2,-0.2 -0.983 2.8-169.0-140.1 150.1 8.8 13.9 3.4 6 7 A T >> - 0 0 46 -2,-0.3 4,-1.2 48,-0.1 3,-0.5 -0.743 43.5 -91.3-131.8 178.9 10.7 15.5 0.5 7 8 A D T 34 S+ 0 0 48 1,-0.2 4,-0.4 -2,-0.2 3,-0.3 0.876 121.7 59.1 -57.8 -35.9 12.5 18.7 -0.5 8 9 A A T 34 S+ 0 0 97 1,-0.2 -1,-0.2 2,-0.1 4,-0.1 0.820 120.2 19.7 -63.9 -37.4 9.2 20.0 -1.9 9 10 A D T <> S+ 0 0 38 -3,-0.5 4,-2.3 2,-0.1 5,-0.2 0.240 88.8 107.0-122.4 15.0 7.1 19.8 1.3 10 11 A F H X S+ 0 0 4 -4,-1.2 4,-3.7 -3,-0.3 3,-0.3 0.977 81.9 49.6 -55.2 -61.1 9.7 19.8 4.1 11 12 A D H 4 S+ 0 0 106 -4,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.774 113.8 45.6 -51.0 -33.2 9.0 23.3 5.2 12 13 A S H 4 S+ 0 0 69 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.2 0.859 118.7 41.7 -81.3 -34.1 5.2 22.8 5.3 13 14 A K H < S+ 0 0 94 -4,-2.3 2,-1.1 -3,-0.3 3,-0.5 0.940 116.2 48.5 -74.8 -51.0 5.5 19.4 7.2 14 15 A V S < S+ 0 0 7 -4,-3.7 -1,-0.2 -5,-0.2 3,-0.1 -0.788 84.3 97.2 -94.0 97.5 8.3 20.5 9.6 15 16 A E S S+ 0 0 127 -2,-1.1 2,-0.4 1,-0.3 -1,-0.2 0.444 75.5 34.3-153.1 -30.4 6.9 23.8 10.9 16 17 A S S S- 0 0 78 -3,-0.5 -1,-0.3 63,-0.2 2,-0.1 -0.993 101.3 -9.8-143.9 137.7 5.1 23.3 14.2 17 18 A G S S- 0 0 29 -2,-0.4 62,-2.3 -3,-0.1 2,-0.5 -0.452 99.9 -27.8 84.1-157.1 5.6 21.1 17.2 18 19 A V E +B 78 0A 9 30,-0.5 32,-2.3 60,-0.2 2,-0.4 -0.873 56.6 170.3-106.6 126.6 8.0 18.2 17.5 19 20 A Q E -Bc 77 50A 5 58,-1.9 58,-3.3 -2,-0.5 2,-0.6 -0.980 23.0-150.2-129.4 143.3 9.1 16.1 14.6 20 21 A L E -Bc 76 51A 6 30,-2.8 32,-2.6 -2,-0.4 2,-0.6 -0.972 19.8-158.4-111.6 114.7 11.8 13.4 14.5 21 22 A V E -Bc 75 52A 0 54,-3.0 54,-2.2 -2,-0.6 2,-0.8 -0.865 3.9-156.3-102.5 121.3 13.2 13.4 11.0 22 23 A D E -Bc 74 53A 0 30,-2.8 32,-2.6 -2,-0.6 2,-0.9 -0.839 3.0-160.0 -97.2 106.7 15.0 10.2 9.8 23 24 A F E +Bc 73 54A 0 50,-2.6 50,-1.2 -2,-0.8 2,-0.2 -0.779 32.5 155.1 -86.8 106.3 17.5 10.9 7.0 24 25 A W E - c 0 55A 65 30,-1.8 32,-3.0 -2,-0.9 33,-0.4 -0.631 31.7-152.3-124.7-177.5 18.1 7.5 5.4 25 26 A A > - 0 0 1 3,-0.2 3,-1.4 30,-0.2 6,-0.2 -0.976 27.1-122.4-155.4 148.2 19.1 5.9 2.1 26 27 A T T 3 S+ 0 0 106 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.774 109.0 60.0 -65.4 -27.3 18.3 2.5 0.5 27 28 A W T 3 S+ 0 0 159 1,-0.1 2,-0.7 -3,-0.0 -1,-0.3 0.429 86.8 90.5 -82.4 3.2 22.0 1.5 0.3 28 29 A C X> - 0 0 16 -3,-1.4 4,-1.4 1,-0.1 3,-0.7 -0.862 55.6-165.9-108.9 110.9 22.5 1.8 4.1 29 30 A G H 3> S+ 0 0 57 -2,-0.7 4,-1.4 1,-0.2 -1,-0.1 0.772 88.8 60.6 -60.5 -28.4 21.9 -1.4 6.1 30 31 A T H 3> S+ 0 0 60 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.857 100.4 54.3 -69.4 -34.8 21.9 0.5 9.4 31 32 A S H <> S+ 0 0 5 -3,-0.7 4,-1.4 1,-0.2 3,-0.2 0.914 107.5 51.2 -62.1 -42.3 18.9 2.6 8.2 32 33 A K H < S+ 0 0 62 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.851 106.8 55.8 -62.7 -33.7 17.1 -0.7 7.6 33 34 A M H < S+ 0 0 120 -4,-1.4 4,-0.4 1,-0.2 -1,-0.2 0.839 111.8 40.0 -70.0 -36.0 18.0 -1.8 11.1 34 35 A I H X S+ 0 0 2 -4,-1.6 4,-2.0 -3,-0.2 5,-0.2 0.623 90.8 90.8 -88.8 -12.9 16.4 1.2 12.8 35 36 A A H X S+ 0 0 27 -4,-1.4 4,-1.6 1,-0.2 3,-0.4 0.922 90.7 43.7 -46.6 -55.0 13.3 1.3 10.5 36 37 A P H > S+ 0 0 72 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.853 109.6 57.3 -62.1 -34.3 11.3 -1.1 12.8 37 38 A V H > S+ 0 0 28 -4,-0.4 4,-1.7 1,-0.2 -2,-0.2 0.857 108.3 47.5 -64.1 -33.9 12.5 0.8 16.0 38 39 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 -3,-0.4 -1,-0.2 0.804 106.4 56.3 -76.3 -31.5 11.0 4.0 14.5 39 40 A E H X S+ 0 0 110 -4,-1.6 4,-0.8 -5,-0.2 -2,-0.2 0.862 112.0 43.7 -68.4 -33.3 7.7 2.4 13.6 40 41 A E H X S+ 0 0 50 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.871 113.2 51.2 -77.8 -36.3 7.3 1.4 17.2 41 42 A L H X S+ 0 0 0 -4,-1.7 4,-1.5 1,-0.2 -2,-0.2 0.916 105.6 56.0 -64.6 -43.0 8.5 4.8 18.4 42 43 A A H < S+ 0 0 14 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.806 107.3 50.5 -58.7 -31.8 5.9 6.5 16.2 43 44 A A H >< S+ 0 0 66 -4,-0.8 3,-1.4 1,-0.2 -1,-0.2 0.902 105.6 53.8 -74.9 -42.1 3.2 4.4 17.8 44 45 A D H 3< S+ 0 0 113 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.787 117.1 39.5 -62.8 -26.7 4.3 5.3 21.3 45 46 A Y T >X S+ 0 0 31 -4,-1.5 4,-1.1 -5,-0.1 3,-0.6 -0.288 72.3 148.5-117.1 46.9 4.0 9.0 20.3 46 47 A E T <4 S+ 0 0 91 -3,-1.4 -1,-0.1 1,-0.2 -3,-0.1 0.172 85.6 12.6 -67.6 21.4 0.9 8.7 18.2 47 48 A G T 34 S+ 0 0 81 -2,-0.3 -1,-0.2 2,-0.2 3,-0.1 0.353 120.7 60.4-176.3 3.6 -0.1 12.2 19.2 48 49 A K T <4 S+ 0 0 54 -3,-0.6 -30,-0.5 1,-0.4 2,-0.3 0.733 111.9 12.7-109.7 -41.3 2.9 14.0 20.9 49 50 A A < - 0 0 6 -4,-1.1 -1,-0.4 -7,-0.1 2,-0.4 -0.981 66.7-132.6-139.5 149.9 5.5 13.9 18.1 50 51 A D E - c 0 19A 90 -32,-2.3 -30,-2.8 -2,-0.3 2,-0.6 -0.831 14.6-149.5-101.7 140.5 5.5 13.1 14.3 51 52 A I E - c 0 20A 6 -2,-0.4 -48,-1.4 -50,-0.3 2,-0.3 -0.948 20.6-177.3-113.1 119.4 8.1 10.8 12.9 52 53 A L E -ac 3 21A 4 -32,-2.6 -30,-2.8 -2,-0.6 2,-0.4 -0.784 15.7-144.9-114.6 158.8 9.1 11.6 9.3 53 54 A K E -ac 4 22A 38 -50,-1.8 -48,-2.6 -2,-0.3 2,-0.4 -0.966 10.6-173.1-123.7 139.0 11.4 9.9 6.8 54 55 A L E - c 0 23A 0 -32,-2.6 -30,-1.8 -2,-0.4 2,-0.7 -0.961 18.5-143.0-135.7 116.0 13.6 11.7 4.1 55 56 A D E >> - c 0 24A 28 -2,-0.4 4,-1.0 -50,-0.4 3,-0.6 -0.682 11.1-153.7 -77.5 113.0 15.5 9.7 1.5 56 57 A V T 34 S+ 0 0 18 -32,-3.0 -1,-0.2 -2,-0.7 -31,-0.1 0.788 89.2 56.8 -62.4 -29.5 18.8 11.6 1.1 57 58 A D T 34 S+ 0 0 87 -33,-0.4 -1,-0.2 1,-0.2 -32,-0.1 0.844 114.2 39.1 -71.8 -30.3 19.4 10.4 -2.5 58 59 A E T <4 S+ 0 0 90 -3,-0.6 -51,-0.2 1,-0.2 -1,-0.2 0.562 126.5 36.0 -93.6 -7.5 16.0 11.7 -3.7 59 60 A N X + 0 0 12 -4,-1.0 4,-1.6 -53,-0.1 3,-0.2 -0.361 61.8 153.9-142.0 58.0 16.2 14.9 -1.6 60 61 A P H > + 0 0 78 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.803 68.2 67.4 -57.9 -31.5 19.8 16.2 -1.4 61 62 A S H > S+ 0 0 77 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.968 105.1 38.8 -53.7 -61.0 18.8 19.8 -0.8 62 63 A T H > S+ 0 0 10 1,-0.2 4,-1.4 -3,-0.2 -1,-0.2 0.902 115.5 53.1 -58.2 -43.5 17.3 19.2 2.6 63 64 A A H <>S+ 0 0 9 -4,-1.6 5,-2.9 1,-0.2 3,-0.3 0.910 114.0 44.4 -59.0 -40.1 20.1 16.8 3.6 64 65 A A H ><5S+ 0 0 65 -4,-2.8 3,-1.9 1,-0.2 -2,-0.2 0.882 105.0 61.7 -70.9 -40.3 22.6 19.5 2.6 65 66 A K H 3<5S+ 0 0 125 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.768 110.5 40.4 -59.0 -28.1 20.7 22.3 4.3 66 67 A Y T 3<5S- 0 0 37 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.068 114.4-112.4-110.2 25.3 21.2 20.6 7.7 67 68 A E T < 5 + 0 0 133 -3,-1.9 2,-1.0 1,-0.2 -3,-0.2 0.859 49.1 175.6 50.7 42.2 24.7 19.4 7.1 68 69 A V < + 0 0 18 -5,-2.9 -1,-0.2 -6,-0.2 3,-0.1 -0.693 13.7 151.6 -81.6 104.8 23.8 15.7 7.0 69 70 A M + 0 0 154 -2,-1.0 2,-0.3 1,-0.2 -1,-0.2 0.843 59.2 38.3 -99.6 -45.5 27.1 14.0 6.1 70 71 A S S S- 0 0 55 2,-0.1 -1,-0.2 18,-0.0 18,-0.1 -0.831 87.8-105.0-109.0 147.5 26.8 10.5 7.7 71 72 A I S S+ 0 0 33 -2,-0.3 2,-0.2 -3,-0.1 -41,-0.1 -0.955 88.8 43.4-132.7 155.5 23.7 8.4 7.8 72 73 A P S S+ 0 0 3 0, 0.0 16,-2.2 0, 0.0 2,-0.4 0.468 73.9 167.1 -68.3 151.2 21.6 7.4 9.5 73 74 A T E -BD 23 87A 5 -50,-1.2 -50,-2.6 14,-0.2 2,-0.5 -0.995 17.8-162.3-134.1 133.9 21.1 10.8 11.0 74 75 A L E -BD 22 86A 2 12,-3.1 12,-3.3 -2,-0.4 2,-0.4 -0.988 7.1-169.1-122.0 124.3 18.1 11.7 13.1 75 76 A I E -BD 21 85A 6 -54,-2.2 -54,-3.0 -2,-0.5 2,-0.5 -0.953 13.6-143.2-118.9 132.1 17.2 15.3 13.8 76 77 A V E -BD 20 84A 0 8,-2.7 7,-3.1 -2,-0.4 8,-0.9 -0.815 16.8-158.9 -94.7 125.3 14.6 16.5 16.3 77 78 A F E -BD 19 82A 0 -58,-3.3 -58,-1.9 -2,-0.5 2,-0.5 -0.871 8.9-169.7-106.6 137.7 12.7 19.6 15.2 78 79 A K E > S-BD 18 81A 65 3,-2.7 3,-2.1 -2,-0.4 -60,-0.2 -0.988 77.6 -25.8-125.6 115.3 10.9 22.0 17.5 79 80 A D T 3 S- 0 0 105 -62,-2.3 -63,-0.2 -2,-0.5 -61,-0.1 0.880 129.5 -44.3 44.5 49.8 8.6 24.5 15.8 80 81 A G T 3 S+ 0 0 19 -63,-0.4 -1,-0.3 1,-0.2 -64,-0.1 0.395 119.4 102.1 82.8 -3.8 10.6 24.4 12.6 81 82 A Q E < S-D 78 0A 135 -3,-2.1 -3,-2.7 -66,-0.0 2,-0.2 -0.942 73.5-118.7-119.0 135.8 14.1 24.6 14.2 82 83 A P E +D 77 0A 55 0, 0.0 -5,-0.2 0, 0.0 3,-0.1 -0.515 36.7 166.5 -69.0 130.4 16.5 21.7 14.7 83 84 A V E + 0 0 60 -7,-3.1 2,-0.3 1,-0.3 -6,-0.2 0.402 59.8 23.8-125.5 -1.8 17.2 21.2 18.4 84 85 A D E -D 76 0A 59 -8,-0.9 -8,-2.7 2,-0.0 2,-0.4 -0.949 57.7-157.7-164.8 143.8 18.9 17.8 18.6 85 86 A K E -D 75 0A 113 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.990 4.8-171.6-131.7 134.3 20.9 15.4 16.4 86 87 A V E -D 74 0A 18 -12,-3.3 -12,-3.1 -2,-0.4 2,-0.3 -0.989 7.4-163.8-127.4 126.3 21.4 11.7 16.7 87 88 A V E -D 73 0A 80 -2,-0.4 -14,-0.2 -14,-0.2 -16,-0.1 -0.845 49.3 -2.4-110.6 144.3 23.9 9.8 14.5 88 89 A G S S- 0 0 22 -16,-2.2 2,-0.2 -2,-0.3 -14,-0.0 -0.170 103.5 -18.1 79.1-171.3 24.0 6.0 14.0 89 90 A F + 0 0 103 -16,-0.0 -2,-0.1 -56,-0.0 -58,-0.1 -0.508 60.9 175.3 -75.0 139.5 22.0 3.1 15.5 90 91 A Q - 0 0 56 -2,-0.2 2,-0.1 -4,-0.1 -53,-0.0 -0.993 27.5-122.5-146.6 134.2 20.0 3.8 18.7 91 92 A P > - 0 0 52 0, 0.0 4,-1.6 0, 0.0 3,-0.5 -0.383 37.8-101.1 -73.8 157.3 17.6 1.6 20.6 92 93 A K H > S+ 0 0 42 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.854 120.3 58.5 -44.1 -45.5 14.0 2.8 21.3 93 94 A E H > S+ 0 0 118 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.932 105.0 47.7 -52.6 -55.0 14.9 3.8 24.8 94 95 A N H > S+ 0 0 84 -3,-0.5 4,-1.2 1,-0.2 -1,-0.2 0.834 114.2 47.6 -57.8 -35.5 17.7 6.2 23.8 95 96 A L H X S+ 0 0 7 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.895 109.3 52.1 -74.2 -39.9 15.4 7.8 21.2 96 97 A A H X S+ 0 0 19 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.876 105.3 57.6 -62.9 -36.1 12.5 8.2 23.6 97 98 A E H X S+ 0 0 82 -4,-2.2 4,-0.9 -5,-0.3 -1,-0.2 0.906 106.7 48.3 -60.6 -40.8 14.8 9.9 26.0 98 99 A V H < S+ 0 0 29 -4,-1.2 3,-0.3 2,-0.2 -2,-0.2 0.894 111.2 49.0 -68.9 -39.9 15.6 12.5 23.4 99 100 A L H >X S+ 0 0 1 -4,-2.0 3,-2.9 1,-0.2 4,-0.8 0.958 106.8 54.3 -64.6 -48.9 12.0 13.2 22.5 100 101 A D H 3< S+ 0 0 92 -4,-2.5 3,-0.3 1,-0.3 -1,-0.2 0.763 97.3 68.4 -56.1 -23.9 10.9 13.6 26.1 101 102 A K T 3< S+ 0 0 83 -4,-0.9 -1,-0.3 -3,-0.3 -2,-0.2 0.568 111.2 31.4 -72.0 -8.2 13.7 16.2 26.4 102 103 A H T <4 0 0 38 -3,-2.9 -1,-0.2 -4,-0.2 -2,-0.2 0.404 360.0 360.0-129.8 -1.9 11.6 18.5 24.0 103 104 A L < 0 0 120 -4,-0.8 -54,-0.0 -3,-0.3 -55,-0.0 -0.413 360.0 360.0 -93.3 360.0 8.0 17.7 24.7