==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 28-NOV-95 1XOB . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.-F.JENG,A.P.CAMPBELL,T.BEGLEY,A.HOLMGREN,D.A.CASE, . 108 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5600.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 88 81.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 13.9 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 0.9 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 . 15 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 28.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 2.8 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 0 1 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 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 1 A S > 0 0 64 0, 0.0 3,-2.6 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 15.8 -10.6 -4.3 -5.3 2 2 A D T 3 + 0 0 148 1,-0.3 41,-0.0 38,-0.0 0, 0.0 0.765 360.0 13.2 -34.9 -47.3 -13.8 -3.5 -7.3 3 3 A K T 3 S+ 0 0 95 2,-0.0 2,-0.4 53,-0.0 52,-0.3 -0.271 105.4 114.8-129.4 44.5 -11.7 -1.6 -9.9 4 4 A I < - 0 0 14 -3,-2.6 2,-0.7 50,-0.1 52,-0.3 -0.953 61.2-130.7-121.1 139.1 -8.1 -2.8 -9.0 5 5 A I E -a 56 0A 84 50,-2.4 52,-2.6 -2,-0.4 2,-0.9 -0.766 18.1-147.1 -88.0 112.7 -5.7 -5.0 -11.1 6 6 A H E -a 57 0A 89 -2,-0.7 52,-0.2 50,-0.2 2,-0.1 -0.727 23.4-166.1 -83.5 106.4 -4.4 -7.9 -9.0 7 7 A L E -a 58 0A 6 50,-3.0 52,-0.8 -2,-0.9 2,-0.3 -0.452 9.9-163.4 -89.2 164.0 -0.8 -8.5 -10.3 8 8 A T > - 0 0 52 50,-0.1 4,-2.5 -2,-0.1 52,-0.1 -0.875 38.2-103.7-136.8 167.2 1.6 -11.4 -9.7 9 9 A D H > S+ 0 0 49 -2,-0.3 4,-0.8 1,-0.2 -1,-0.1 0.938 124.0 50.3 -58.3 -46.5 5.3 -11.8 -10.2 10 10 A D H 4 S+ 0 0 139 1,-0.2 4,-0.5 2,-0.2 3,-0.4 0.896 116.2 39.6 -57.3 -46.8 4.6 -13.8 -13.3 11 11 A S H > S+ 0 0 22 1,-0.2 4,-3.2 2,-0.1 5,-0.4 0.778 96.5 82.7 -78.6 -25.6 2.2 -11.2 -14.7 12 12 A F H X>S+ 0 0 9 -4,-2.5 4,-2.6 1,-0.2 5,-2.3 0.829 85.6 58.4 -43.4 -46.8 4.4 -8.2 -13.6 13 13 A D H <>S+ 0 0 79 -4,-0.8 5,-2.3 -3,-0.4 -1,-0.2 0.965 119.5 24.8 -49.1 -65.7 6.6 -8.6 -16.7 14 14 A T H 45S+ 0 0 79 -4,-0.5 -2,-0.2 -3,-0.2 -1,-0.2 0.900 128.1 45.1 -71.4 -44.6 3.9 -8.0 -19.2 15 15 A D H <5S+ 0 0 71 -4,-3.2 -3,-0.2 2,-0.1 5,-0.2 0.827 133.1 10.2 -73.1 -37.4 1.4 -6.1 -17.1 16 16 A V T ><5S+ 0 0 0 -4,-2.6 3,-1.8 -5,-0.4 68,-0.3 0.791 130.1 43.2-109.0 -60.4 3.9 -3.6 -15.5 17 17 A L T 3 - 0 0 0 -2,-0.3 3,-1.2 3,-0.2 6,-0.2 -0.968 32.3-116.5-153.5 144.4 -0.2 -8.7 2.3 30 30 A E T 3 S+ 0 0 92 -2,-0.3 6,-0.2 1,-0.3 -1,-0.1 0.876 116.0 48.5 -47.6 -51.1 -3.4 -10.0 4.1 31 31 A W T 3 S+ 0 0 174 1,-0.2 2,-2.3 -3,-0.1 -1,-0.3 0.704 87.0 92.9 -65.3 -23.8 -1.8 -9.6 7.6 32 32 A C X> - 0 0 9 -3,-1.2 3,-2.9 1,-0.2 4,-0.5 -0.444 64.4-166.8 -79.9 72.8 -0.6 -6.0 6.7 33 33 A G H >> S+ 0 0 38 -2,-2.3 4,-1.5 1,-0.3 3,-1.5 0.691 78.3 60.3 -21.2 -64.2 -3.7 -4.2 8.1 34 34 A P H 3> S+ 0 0 60 0, 0.0 4,-2.7 0, 0.0 -1,-0.3 0.768 96.2 64.0 -48.5 -29.1 -3.0 -0.7 6.6 35 35 A C H <> S+ 0 0 1 -3,-2.9 4,-2.1 -6,-0.2 -2,-0.2 0.933 104.8 45.2 -59.3 -44.7 -3.2 -2.3 3.1 36 36 A K H << S+ 0 0 142 -3,-1.5 -1,-0.2 -4,-0.5 -3,-0.1 0.861 110.6 55.6 -66.7 -36.2 -6.9 -3.2 3.8 37 37 A M H X S+ 0 0 148 -4,-1.5 4,-0.6 1,-0.2 -2,-0.2 0.922 113.3 39.3 -63.0 -46.3 -7.3 0.4 5.2 38 38 A I H X S+ 0 0 5 -4,-2.7 4,-2.9 1,-0.2 3,-0.3 0.791 95.1 87.2 -75.3 -28.0 -6.1 1.9 1.9 39 39 A A H X S+ 0 0 18 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.853 91.5 43.4 -37.1 -58.7 -7.9 -0.7 -0.3 40 40 A P H > S+ 0 0 67 0, 0.0 4,-2.9 0, 0.0 -1,-0.2 0.917 114.3 51.9 -58.0 -41.4 -11.2 1.3 -0.4 41 41 A I H X S+ 0 0 28 -4,-0.6 4,-3.1 -3,-0.3 -2,-0.2 0.958 109.2 49.7 -57.8 -51.2 -9.3 4.5 -1.0 42 42 A L H X S+ 0 0 0 -4,-2.9 4,-3.0 1,-0.2 -1,-0.2 0.889 111.2 49.8 -55.7 -41.4 -7.4 2.8 -3.9 43 43 A D H X S+ 0 0 17 -4,-2.5 4,-2.7 -5,-0.3 -1,-0.2 0.936 110.9 48.4 -63.4 -45.9 -10.8 1.7 -5.3 44 44 A E H X S+ 0 0 79 -4,-2.9 4,-3.1 2,-0.2 -2,-0.2 0.960 113.9 47.3 -57.2 -50.6 -12.2 5.3 -5.0 45 45 A I H X S+ 0 0 0 -4,-3.1 4,-3.2 1,-0.2 -2,-0.2 0.927 109.6 53.8 -54.3 -50.2 -9.1 6.6 -6.7 46 46 A A H < S+ 0 0 6 -4,-3.0 7,-0.2 -5,-0.2 -1,-0.2 0.926 112.8 43.6 -52.2 -48.7 -9.4 3.8 -9.4 47 47 A D H >< S+ 0 0 71 -4,-2.7 3,-1.6 1,-0.2 -2,-0.2 0.960 115.6 47.2 -60.4 -55.2 -13.0 5.0 -10.1 48 48 A E H 3< S+ 0 0 72 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.868 118.7 40.8 -54.0 -45.0 -12.1 8.7 -10.0 49 49 A Y T >X S+ 0 0 16 -4,-3.2 4,-2.8 -5,-0.2 3,-2.2 -0.044 80.2 160.6 -98.6 29.8 -9.1 8.2 -12.3 50 50 A Q T <4 S+ 0 0 114 -3,-1.6 4,-0.1 1,-0.3 -3,-0.1 -0.302 77.8 4.1 -54.2 127.3 -10.8 5.7 -14.7 51 51 A G T 34 S+ 0 0 91 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.232 127.5 70.3 78.5 -13.6 -8.7 5.7 -17.9 52 52 A K T <4 S+ 0 0 131 -3,-2.2 -30,-0.4 1,-0.3 2,-0.4 0.783 107.4 20.3 -99.6 -39.4 -6.2 8.1 -16.3 53 53 A L < - 0 0 6 -4,-2.8 2,-1.0 -7,-0.2 -1,-0.3 -0.993 65.2-142.8-137.7 129.7 -4.6 5.8 -13.8 54 54 A T E - c 0 23A 63 -32,-2.9 -30,-2.3 -2,-0.4 2,-0.4 -0.784 23.7-154.2 -89.8 101.6 -4.4 2.0 -13.7 55 55 A V E + c 0 24A 3 -2,-1.0 -50,-2.4 -52,-0.3 2,-0.3 -0.654 21.1 177.0 -79.8 130.2 -4.8 1.2 -10.0 56 56 A A E -ac 5 25A 0 -32,-3.1 -30,-2.6 -2,-0.4 2,-0.3 -0.950 21.7-154.4-135.8 154.4 -3.2 -2.2 -9.1 57 57 A K E -ac 6 26A 5 -52,-2.6 -50,-3.0 -2,-0.3 2,-0.4 -0.958 6.2-161.4-127.5 143.8 -2.5 -4.4 -6.1 58 58 A L E -ac 7 27A 0 -32,-2.8 -30,-2.9 -2,-0.3 2,-0.9 -0.972 14.0-141.8-132.3 115.0 0.3 -7.0 -5.7 59 59 A N E > - c 0 28A 15 -52,-0.8 4,-2.2 -2,-0.4 -30,-0.2 -0.676 14.9-173.5 -80.2 104.4 0.1 -9.7 -3.1 60 60 A I T 4 S+ 0 0 25 -32,-2.9 -31,-0.2 -2,-0.9 -1,-0.2 0.789 80.1 65.7 -70.2 -28.7 3.7 -10.2 -1.7 61 61 A D T 4 S+ 0 0 60 -33,-0.6 -1,-0.2 1,-0.2 -32,-0.1 0.945 115.5 31.0 -57.2 -46.0 2.7 -13.2 0.5 62 62 A Q T 4 S+ 0 0 125 1,-0.2 -2,-0.2 -3,-0.2 -1,-0.2 0.836 132.5 37.4 -75.5 -38.4 2.0 -15.1 -2.8 63 63 A N >< + 0 0 22 -4,-2.2 3,-1.0 1,-0.2 4,-0.5 -0.589 65.5 157.1-117.1 67.4 4.6 -13.1 -4.8 64 64 A P T > + 0 0 84 0, 0.0 3,-2.3 0, 0.0 -1,-0.2 0.912 65.0 71.3 -58.5 -47.8 7.6 -12.6 -2.4 65 65 A G T 3> S+ 0 0 31 1,-0.3 4,-2.3 2,-0.2 5,-0.1 0.714 87.8 64.7 -40.5 -35.0 10.2 -12.2 -5.2 66 66 A T H <> S+ 0 0 0 -3,-1.0 4,-2.4 2,-0.2 -1,-0.3 0.879 95.0 59.3 -61.4 -38.7 8.7 -8.7 -6.1 67 67 A A H X4>S+ 0 0 18 -3,-2.3 5,-2.7 -4,-0.5 3,-0.5 0.976 110.9 38.1 -56.9 -62.8 9.8 -7.3 -2.7 68 68 A P H >45S+ 0 0 101 0, 0.0 3,-2.2 0, 0.0 -1,-0.2 0.924 114.4 57.8 -49.1 -50.8 13.5 -8.0 -3.1 69 69 A K H 3<5S+ 0 0 128 -4,-2.3 -2,-0.2 1,-0.3 -3,-0.2 0.847 117.1 32.2 -51.9 -41.3 13.3 -7.0 -6.8 70 70 A Y T <<5S- 0 0 67 -4,-2.4 -1,-0.3 -3,-0.5 3,-0.2 0.117 109.9-119.3-104.1 20.7 11.9 -3.6 -5.9 71 71 A G T < 5 - 0 0 32 -3,-2.2 -4,-0.1 1,-0.2 2,-0.1 0.845 38.9-159.8 44.8 42.0 13.9 -3.3 -2.7 72 72 A I < - 0 0 30 -5,-2.7 -1,-0.2 -6,-0.2 3,-0.1 -0.334 15.0-167.3 -58.0 122.7 10.6 -3.0 -0.8 73 73 A R - 0 0 208 1,-0.3 2,-0.2 -3,-0.2 -1,-0.2 0.852 65.7 -32.4 -79.7 -40.0 11.2 -1.4 2.6 74 74 A G S S- 0 0 34 -7,-0.0 18,-0.4 -47,-0.0 -1,-0.3 -0.863 79.6 -69.2-179.8 146.3 7.8 -2.3 4.1 75 75 A I S S+ 0 0 25 -2,-0.2 -47,-0.1 -3,-0.1 2,-0.1 -0.621 99.7 55.4 -93.7 153.4 4.2 -2.6 2.9 76 76 A P S S+ 0 0 2 0, 0.0 16,-3.1 0, 0.0 2,-0.5 0.487 75.6 169.9 -68.3 139.6 1.9 -1.0 1.9 77 77 A T E -BD 27 91A 3 -50,-1.5 -50,-3.1 14,-0.2 2,-0.6 -0.974 19.7-158.7-126.8 113.0 4.3 0.2 -0.8 78 78 A L E -BD 26 90A 1 12,-2.9 12,-2.4 -2,-0.5 2,-0.5 -0.844 8.0-172.8 -94.8 122.0 2.9 2.1 -3.7 79 79 A L E -BD 25 89A 9 -54,-2.6 -54,-3.2 -2,-0.6 2,-1.0 -0.981 13.8-150.2-114.6 118.0 5.1 2.1 -6.9 80 80 A L E -BD 24 88A 0 8,-2.8 7,-3.1 -2,-0.5 8,-1.0 -0.788 16.2-166.4 -94.9 97.9 3.9 4.4 -9.6 81 81 A F E -BD 23 86A 1 -58,-2.9 -58,-2.9 -2,-1.0 2,-0.7 -0.785 8.8-169.9 -90.0 110.6 5.0 2.8 -12.9 82 82 A K E > S-BD 22 85A 69 3,-2.9 3,-2.6 -2,-0.7 -60,-0.2 -0.898 82.2 -24.4 -96.7 114.2 4.8 5.0 -16.0 83 83 A N T 3 S- 0 0 74 -62,-2.7 -1,-0.2 -2,-0.7 -61,-0.1 0.896 128.6 -48.9 47.2 48.7 5.5 2.7 -19.0 84 84 A G T 3 S+ 0 0 15 -63,-0.3 2,-0.5 -68,-0.3 -1,-0.3 0.329 118.9 111.8 76.7 -6.8 7.4 0.2 -16.8 85 85 A E E < S-D 82 0A 146 -3,-2.6 -3,-2.9 -69,-0.1 2,-0.7 -0.869 74.4-121.9-102.0 126.3 9.6 3.0 -15.2 86 86 A V E +D 81 0A 65 -2,-0.5 -5,-0.3 -5,-0.3 3,-0.1 -0.536 31.9 178.1 -66.2 108.6 9.0 3.9 -11.5 87 87 A A E - 0 0 52 -7,-3.1 2,-0.3 -2,-0.7 -1,-0.2 0.873 67.1 -21.0 -79.4 -41.1 8.1 7.6 -11.7 88 88 A A E -D 80 0A 26 -8,-1.0 -8,-2.8 -3,-0.1 -1,-0.3 -0.938 62.3-156.3-157.6 171.9 7.5 7.9 -8.0 89 89 A T E -D 79 0A 65 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.956 4.6-152.7-152.8 164.0 6.9 5.6 -5.0 90 90 A K E -D 78 0A 75 -12,-2.4 -12,-2.9 -2,-0.3 2,-0.5 -0.970 6.3-154.0-145.0 126.9 5.4 5.8 -1.4 91 91 A V E +D 77 0A 82 -2,-0.3 -14,-0.2 -14,-0.2 -16,-0.1 -0.915 69.5 10.2-101.6 122.9 6.2 3.6 1.6 92 92 A G S S- 0 0 25 -16,-3.1 -14,-0.3 -2,-0.5 -2,-0.0 -0.309 100.5 -45.6 98.5 175.5 3.3 3.4 4.0 93 93 A A - 0 0 50 -18,-0.1 2,-0.3 -2,-0.1 -2,-0.1 -0.137 47.4-156.0 -74.5 174.3 -0.4 4.6 3.8 94 94 A L - 0 0 31 -4,-0.0 2,-0.2 4,-0.0 -53,-0.1 -0.969 19.6-113.7-147.0 156.0 -1.8 7.9 2.6 95 95 A S > - 0 0 70 -2,-0.3 4,-2.9 1,-0.1 5,-0.2 -0.582 39.1-107.1 -87.1 154.8 -5.0 9.9 3.1 96 96 A K H > S+ 0 0 74 -2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.914 118.9 48.4 -49.6 -51.8 -7.3 10.3 0.1 97 97 A G H > S+ 0 0 40 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.958 113.9 44.5 -54.0 -58.1 -6.3 14.0 -0.4 98 98 A Q H > S+ 0 0 101 1,-0.2 4,-3.1 2,-0.2 -1,-0.2 0.883 114.0 51.5 -56.1 -41.3 -2.6 13.4 -0.2 99 99 A L H X S+ 0 0 3 -4,-2.9 4,-3.0 2,-0.2 5,-0.3 0.957 110.0 48.0 -62.4 -49.4 -2.9 10.4 -2.5 100 100 A K H X S+ 0 0 79 -4,-3.1 4,-3.2 -5,-0.2 -2,-0.2 0.929 114.3 47.6 -55.2 -47.1 -4.9 12.4 -5.1 101 101 A E H X S+ 0 0 112 -4,-2.8 4,-3.1 2,-0.2 -2,-0.2 0.951 113.0 48.0 -57.1 -53.9 -2.2 15.1 -4.9 102 102 A F H X S+ 0 0 38 -4,-3.1 4,-1.4 2,-0.2 -2,-0.2 0.923 116.4 42.9 -52.6 -52.3 0.6 12.6 -5.2 103 103 A L H >X S+ 0 0 0 -4,-3.0 4,-3.1 2,-0.2 3,-0.5 0.954 114.6 49.7 -62.5 -50.9 -1.0 10.8 -8.2 104 104 A D H 3X S+ 0 0 95 -4,-3.2 4,-3.1 -5,-0.3 -2,-0.2 0.919 108.4 53.7 -53.6 -49.0 -2.0 14.1 -9.9 105 105 A A H 3< S+ 0 0 73 -4,-3.1 -1,-0.2 -5,-0.2 -2,-0.2 0.820 114.2 42.3 -56.6 -34.5 1.5 15.5 -9.5 106 106 A N H << S+ 0 0 33 -4,-1.4 -2,-0.2 -3,-0.5 -1,-0.2 0.922 115.0 47.9 -78.9 -48.1 2.9 12.3 -11.2 107 107 A L H < 0 0 40 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.905 360.0 360.0 -58.4 -45.3 0.2 12.2 -14.0 108 108 A A < 0 0 122 -4,-3.1 -1,-0.2 -5,-0.2 -2,-0.1 -0.067 360.0 360.0 43.8 360.0 0.7 16.0 -14.7