==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 02-NOV-12 4HUA . COMPND 2 MOLECULE: THIOREDOXIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.A.SCHARER,M.RUBINI,G.CAPITANI,R.GLOCKSHUBER . 108 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5944.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 80 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 11.1 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 . 9 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 27.8 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 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 1 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 0 104 0, 0.0 3,-1.5 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 -15.5 -23.4 6.4 -2.6 2 2 A D T 3 + 0 0 128 1,-0.3 41,-0.0 3,-0.0 0, 0.0 0.731 360.0 42.0 -69.5 -19.6 -25.4 5.5 0.5 3 3 A K T 3 S+ 0 0 69 2,-0.1 52,-0.6 51,-0.0 2,-0.5 0.182 94.8 97.7-111.9 15.2 -22.2 5.1 2.6 4 4 A I E < -a 55 0A 20 -3,-1.5 2,-0.4 50,-0.1 52,-0.3 -0.919 69.8-132.6-109.8 124.0 -20.3 8.1 1.2 5 5 A I E -a 56 0A 66 50,-2.6 52,-2.7 -2,-0.5 2,-0.7 -0.575 17.4-137.6 -73.4 128.7 -20.2 11.4 3.1 6 6 A H E -a 57 0A 125 -2,-0.4 2,-0.3 50,-0.2 52,-0.2 -0.798 27.9-165.3 -88.5 112.9 -21.0 14.3 0.8 7 7 A L E +a 58 0A 0 50,-2.7 52,-0.5 -2,-0.7 2,-0.3 -0.676 15.0 173.4-102.0 152.3 -18.5 17.1 1.7 8 8 A T >> - 0 0 37 -2,-0.3 4,-1.6 50,-0.1 3,-0.9 -0.890 52.4 -91.6-137.7 175.7 -18.4 20.8 0.9 9 9 A D T 34 S+ 0 0 71 -2,-0.3 4,-0.4 1,-0.2 54,-0.1 0.840 127.7 50.5 -50.4 -36.0 -16.3 23.8 2.0 10 10 A D T 34 S+ 0 0 155 1,-0.2 -1,-0.2 2,-0.1 4,-0.2 0.639 116.7 35.7 -85.9 -16.3 -18.9 24.4 4.7 11 11 A S T <> S+ 0 0 28 -3,-0.9 4,-2.8 2,-0.1 5,-0.3 0.479 91.4 91.0-111.7 -5.1 -19.0 20.8 6.1 12 12 A F H X>S+ 0 0 8 -4,-1.6 4,-2.2 1,-0.2 5,-1.6 0.887 85.0 51.7 -61.0 -42.3 -15.3 19.8 5.7 13 13 A D H 4>S+ 0 0 83 -4,-0.4 5,-1.9 3,-0.2 6,-0.2 0.967 118.1 35.8 -61.1 -53.3 -14.2 21.0 9.2 14 14 A T H 45S+ 0 0 79 -4,-0.2 -2,-0.2 1,-0.2 -1,-0.2 0.928 123.0 42.7 -65.3 -45.7 -16.9 19.2 11.1 15 15 A D H <5S+ 0 0 59 -4,-2.8 -1,-0.2 3,-0.1 -2,-0.2 0.697 134.3 10.4 -81.7 -22.2 -17.1 16.1 8.9 16 16 A V T ><5S+ 0 0 0 -4,-2.2 3,-1.2 -5,-0.3 68,-0.4 0.699 127.1 45.0-118.9 -57.7 -13.3 15.6 8.4 17 17 A L T 3 - 0 0 0 -2,-0.3 3,-1.5 30,-0.2 6,-0.2 -0.966 36.5-108.3-156.1 162.0 -15.4 16.1 -10.7 30 30 A E T 3 S+ 0 0 122 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.825 115.4 58.0 -63.1 -30.8 -17.9 15.0 -13.3 31 31 A W T 3 S+ 0 0 164 1,-0.0 2,-0.8 4,-0.0 -1,-0.3 0.491 83.2 98.8 -78.7 -3.3 -15.5 15.6 -16.2 32 32 A a <> - 0 0 7 -3,-1.5 4,-0.6 1,-0.2 3,-0.3 -0.769 53.0-171.1 -92.3 105.5 -13.0 13.2 -14.7 33 33 A G H >> S+ 0 0 59 -2,-0.8 3,-1.3 1,-0.2 4,-0.6 0.903 85.5 53.0 -62.9 -43.2 -13.3 9.8 -16.4 34 34 A A H 3> S+ 0 0 47 1,-0.3 4,-1.6 2,-0.2 3,-0.3 0.800 97.4 68.9 -64.4 -27.7 -11.0 7.9 -14.0 35 35 A a H 3> S+ 0 0 3 -3,-0.3 4,-2.2 1,-0.2 -1,-0.3 0.786 88.7 66.3 -61.4 -28.0 -13.1 9.2 -11.1 36 36 A K H < S+ 0 0 81 -4,-1.8 3,-1.1 -5,-0.2 -2,-0.2 0.950 117.1 45.1 -67.5 -50.1 -19.3 -1.2 2.7 48 48 A E H 3< S+ 0 0 95 -4,-3.0 -2,-0.2 1,-0.3 -3,-0.2 0.810 117.5 43.7 -67.4 -31.0 -16.4 -3.5 3.5 49 49 A Y T >X S+ 0 0 39 -4,-2.7 3,-2.6 -5,-0.2 4,-1.9 0.228 77.7 147.4-103.5 12.7 -14.6 -1.2 5.9 50 50 A Q T <4 S+ 0 0 115 -3,-1.1 4,-0.1 1,-0.3 -3,-0.1 -0.219 72.1 20.5 -48.6 133.2 -17.7 0.1 7.8 51 51 A G T 34 S+ 0 0 88 2,-0.3 -1,-0.3 1,-0.1 3,-0.1 0.186 126.8 53.9 89.9 -15.6 -16.8 0.8 11.4 52 52 A K T <4 S+ 0 0 158 -3,-2.6 -30,-0.4 1,-0.4 2,-0.3 0.597 114.3 22.2-119.8 -24.9 -13.1 1.2 10.6 53 53 A L < - 0 0 14 -4,-1.9 2,-0.4 -7,-0.2 -1,-0.4 -0.993 59.8-150.6-149.1 136.1 -13.0 3.7 7.8 54 54 A T E - c 0 23A 66 -32,-2.2 -30,-3.0 -2,-0.3 2,-0.4 -0.901 16.4-151.0-104.7 139.7 -15.4 6.5 6.6 55 55 A V E +ac 4 24A 1 -52,-0.6 -50,-2.6 -2,-0.4 2,-0.3 -0.921 19.0 174.9-113.7 140.4 -15.4 7.4 2.9 56 56 A A E -ac 5 25A 0 -32,-2.8 -30,-2.8 -2,-0.4 2,-0.4 -0.926 19.4-140.4-142.1 159.6 -16.3 10.8 1.7 57 57 A K E -ac 6 26A 37 -52,-2.7 -50,-2.7 -2,-0.3 2,-0.4 -0.981 8.2-171.6-128.1 141.7 -16.4 12.9 -1.6 58 58 A L E -ac 7 27A 0 -32,-2.7 -30,-1.8 -2,-0.4 2,-0.6 -0.972 18.7-144.0-131.7 112.2 -15.4 16.5 -2.3 59 59 A N E > - c 0 28A 4 -52,-0.5 4,-1.1 -2,-0.4 3,-0.2 -0.689 7.6-157.0 -78.7 119.0 -16.3 17.8 -5.8 60 60 A I T 4 S+ 0 0 29 -32,-2.6 7,-0.2 -2,-0.6 -1,-0.2 0.758 88.4 57.3 -74.2 -24.4 -13.5 20.1 -6.7 61 61 A D T 4 S+ 0 0 85 -33,-0.4 3,-0.4 1,-0.2 -1,-0.2 0.888 116.0 36.6 -66.3 -38.8 -15.5 22.2 -9.2 62 62 A Q T 4 S+ 0 0 132 -3,-0.2 -2,-0.2 1,-0.2 -53,-0.2 0.585 126.2 37.4 -93.1 -12.7 -18.1 23.0 -6.5 63 63 A N X + 0 0 11 -4,-1.1 4,-1.9 1,-0.1 3,-0.4 -0.452 63.1 154.2-139.0 58.1 -15.6 23.4 -3.7 64 64 A A H > S+ 0 0 62 -3,-0.4 4,-2.7 1,-0.2 5,-0.2 0.814 70.6 62.7 -63.2 -29.9 -12.5 25.0 -5.1 65 65 A G H > S+ 0 0 41 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.924 105.8 43.7 -61.2 -46.0 -11.5 26.5 -1.8 66 66 A T H > S+ 0 0 10 -3,-0.4 4,-1.7 2,-0.2 -2,-0.2 0.916 112.7 53.1 -65.7 -42.6 -11.1 23.1 -0.2 67 67 A A H <>S+ 0 0 10 -4,-1.9 5,-2.5 1,-0.2 -2,-0.2 0.928 111.4 46.5 -56.8 -45.2 -9.3 21.8 -3.2 68 68 A A H ><5S+ 0 0 75 -4,-2.7 3,-1.5 1,-0.2 -1,-0.2 0.905 107.1 57.4 -64.8 -41.4 -6.9 24.7 -3.0 69 69 A K H 3<5S+ 0 0 146 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.854 111.8 41.7 -59.3 -35.8 -6.3 24.3 0.7 70 70 A Y T 3<5S- 0 0 52 -4,-1.7 -1,-0.3 -3,-0.1 -2,-0.2 0.296 112.7-117.1 -98.6 10.7 -5.1 20.7 0.2 71 71 A G T < 5 - 0 0 52 -3,-1.5 2,-0.2 1,-0.2 -3,-0.2 0.813 42.8-176.8 63.9 32.4 -3.0 21.5 -2.9 72 72 A I < + 0 0 28 -5,-2.5 -1,-0.2 -6,-0.2 3,-0.1 -0.453 11.5 170.6 -67.0 126.9 -5.1 19.3 -5.2 73 73 A R + 0 0 246 1,-0.4 2,-0.3 -2,-0.2 -1,-0.2 0.667 61.6 1.5-112.0 -26.8 -3.4 19.4 -8.6 74 74 A G S S- 0 0 31 -47,-0.0 -1,-0.4 18,-0.0 2,-0.3 -0.969 83.4 -76.9-156.6 163.5 -5.3 16.7 -10.5 75 75 A I S S+ 0 0 28 -2,-0.3 -41,-0.2 1,-0.2 18,-0.1 -0.911 92.9 39.6-129.4 153.7 -8.1 14.2 -10.0 76 76 A X S S+ 0 0 4 -49,-0.6 16,-3.2 -2,-0.3 2,-0.4 0.412 72.6 163.0 -79.4 140.2 -8.9 11.7 -8.8 77 77 A T E -BD 27 91A 4 -50,-1.5 -50,-3.0 14,-0.2 2,-0.5 -0.984 22.9-154.7-121.1 133.4 -6.9 12.3 -5.6 78 78 A L E -BD 26 90A 3 12,-2.9 12,-2.4 -2,-0.4 2,-0.5 -0.939 7.1-167.8-106.7 129.4 -7.5 10.4 -2.4 79 79 A L E -BD 25 89A 5 -54,-2.6 -54,-3.3 -2,-0.5 2,-0.6 -0.979 7.7-154.1-116.0 125.9 -6.6 12.0 0.9 80 80 A L E -BD 24 88A 5 8,-2.9 7,-3.6 -2,-0.5 8,-1.5 -0.899 13.4-168.5 -99.0 120.8 -6.6 9.8 4.0 81 81 A F E -BD 23 86A 1 -58,-2.8 -58,-2.4 -2,-0.6 2,-0.4 -0.862 8.1-167.7-105.5 142.3 -7.2 11.7 7.2 82 82 A K E > S-BD 22 85A 72 3,-2.7 3,-1.9 -2,-0.4 -60,-0.2 -0.990 77.9 -18.0-129.0 123.5 -6.7 10.3 10.7 83 83 A N T 3 S- 0 0 103 -62,-2.1 -63,-0.1 -2,-0.4 -61,-0.1 0.877 130.2 -50.2 48.2 43.6 -8.0 12.3 13.6 84 84 A G T 3 S+ 0 0 12 -63,-0.4 2,-0.4 -68,-0.4 -1,-0.3 0.458 117.9 101.7 82.8 1.8 -8.2 15.4 11.4 85 85 A E E < S-D 82 0A 143 -3,-1.9 -3,-2.7 -69,-0.1 2,-0.3 -0.923 80.4-102.1-118.3 146.1 -4.7 15.4 10.0 86 86 A V E +D 81 0A 67 -2,-0.4 -5,-0.3 -5,-0.2 3,-0.1 -0.485 39.2 172.1 -64.7 125.5 -3.5 14.2 6.6 87 87 A A E - 0 0 45 -7,-3.6 2,-0.3 1,-0.4 -6,-0.2 0.674 62.9 -12.4-104.1 -29.3 -2.0 10.7 7.0 88 88 A A E -D 80 0A 17 -8,-1.5 -8,-2.9 2,-0.0 -1,-0.4 -0.974 54.1-151.2-167.7 161.1 -1.5 9.8 3.3 89 89 A T E -D 79 0A 72 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.982 2.8-168.6-137.9 148.9 -2.3 10.8 -0.3 90 90 A K E -D 78 0A 57 -12,-2.4 -12,-2.9 -2,-0.3 2,-0.5 -0.943 10.2-159.9-140.2 118.9 -2.7 8.9 -3.5 91 91 A V E +D 77 0A 94 -2,-0.4 -14,-0.2 -14,-0.2 -16,-0.1 -0.844 55.8 14.9 -99.3 127.2 -3.0 10.8 -6.8 92 92 A G S S- 0 0 25 -16,-3.2 -16,-0.2 -2,-0.5 -14,-0.1 -0.043 97.2 -44.1 98.9 161.1 -4.4 9.1 -9.8 93 93 A A + 0 0 59 -18,-0.1 2,-0.3 -16,-0.0 -58,-0.1 -0.137 55.2 172.3 -60.4 153.5 -6.5 6.0 -10.5 94 94 A L - 0 0 17 -4,-0.1 2,-0.1 0, 0.0 -2,-0.0 -0.967 32.1 -98.9-155.1 162.9 -5.6 2.7 -8.8 95 95 A S > - 0 0 55 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.362 36.0-107.1 -80.9 167.3 -7.2 -0.8 -8.5 96 96 A K H > S+ 0 0 56 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.921 122.5 50.6 -57.7 -44.5 -9.3 -2.0 -5.6 97 97 A G H > S+ 0 0 43 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.894 109.8 50.0 -62.3 -40.1 -6.4 -4.2 -4.5 98 98 A Q H > S+ 0 0 100 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.900 109.4 51.6 -64.9 -38.9 -4.0 -1.3 -4.7 99 99 A L H X S+ 0 0 1 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.915 107.9 51.5 -64.8 -40.4 -6.3 0.8 -2.6 100 100 A K H X S+ 0 0 80 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.877 111.0 49.1 -63.5 -34.4 -6.5 -2.0 0.0 101 101 A E H X S+ 0 0 135 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.936 109.2 52.1 -65.0 -48.1 -2.7 -2.0 0.0 102 102 A F H < S+ 0 0 33 -4,-2.8 4,-0.4 1,-0.2 -2,-0.2 0.882 112.1 46.2 -54.7 -41.5 -2.6 1.8 0.4 103 103 A L H >< S+ 0 0 15 -4,-2.4 3,-1.4 1,-0.2 -1,-0.2 0.930 110.9 51.3 -70.7 -42.7 -5.0 1.6 3.4 104 104 A D H >< S+ 0 0 108 -4,-2.3 3,-1.8 1,-0.3 -2,-0.2 0.866 101.8 61.9 -61.4 -36.3 -3.0 -1.2 5.0 105 105 A A T 3< S+ 0 0 79 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.695 101.7 54.6 -62.3 -19.3 0.2 0.7 4.7 106 106 A N T < S+ 0 0 34 -3,-1.4 2,-0.3 -4,-0.4 -1,-0.3 0.304 76.7 120.7-100.9 7.2 -1.4 3.4 6.9 107 107 A L < 0 0 115 -3,-1.8 -3,-0.0 -4,-0.1 -4,-0.0 -0.562 360.0 360.0 -72.6 132.0 -2.3 1.1 9.9 108 108 A A 0 0 158 -2,-0.3 -1,-0.1 0, 0.0 -2,-0.0 -0.138 360.0 360.0 -70.7 360.0 -0.6 2.2 13.1