==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 06-MAY-07 2YZU . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR A.EBIHARA,H.YANAI,S.YOKOYAMA,S.KURAMITSU,RIKEN STRUCTURAL . 104 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6035.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 80 76.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 14.4 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 . 1 1.0 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 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 29.8 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 0 0 1 1 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 . 1 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 3 A K 0 0 200 0, 0.0 39,-0.1 0, 0.0 40,-0.0 0.000 360.0 360.0 360.0 162.7 14.5 19.9 22.7 2 4 A P - 0 0 31 0, 0.0 51,-0.3 0, 0.0 2,-0.2 -0.039 360.0-157.4 -46.1 134.2 14.4 17.2 20.0 3 5 A I E -a 53 0A 67 49,-2.5 51,-3.1 1,-0.0 2,-0.4 -0.663 18.6-105.5-111.6 169.0 11.3 15.1 19.5 4 6 A E E -a 54 0A 147 49,-0.2 2,-0.3 -2,-0.2 51,-0.2 -0.768 30.4-168.3 -97.6 136.2 10.7 11.7 18.0 5 7 A V - 0 0 2 49,-2.7 51,-0.4 -2,-0.4 2,-0.2 -0.926 3.4-170.6-122.7 151.0 9.0 11.3 14.6 6 8 A T > - 0 0 32 -2,-0.3 4,-2.1 49,-0.1 5,-0.1 -0.782 44.7 -94.2-130.5 175.3 7.6 8.1 13.0 7 9 A D T 4 S+ 0 0 54 -2,-0.2 4,-0.4 1,-0.2 53,-0.1 0.840 126.0 52.7 -59.3 -31.4 6.3 7.0 9.7 8 10 A Q T 4 S+ 0 0 136 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.870 121.9 23.7 -74.2 -40.9 2.9 7.8 11.2 9 11 A N T > S+ 0 0 41 2,-0.1 4,-2.6 1,-0.1 5,-0.2 0.412 92.6 100.0-109.0 3.7 3.4 11.4 12.4 10 12 A F H X S+ 0 0 1 -4,-2.1 4,-2.1 1,-0.2 5,-0.2 0.939 89.0 40.8 -52.7 -54.4 6.3 12.4 10.1 11 13 A D H > S+ 0 0 79 -4,-0.4 4,-1.8 2,-0.2 -1,-0.2 0.914 113.1 52.5 -64.6 -43.4 4.1 14.3 7.7 12 14 A E H > S+ 0 0 102 -4,-0.3 4,-1.1 1,-0.2 3,-0.2 0.933 110.2 50.4 -57.1 -47.2 1.9 15.9 10.3 13 15 A T H >X S+ 0 0 16 -4,-2.6 4,-0.9 1,-0.2 3,-0.8 0.931 109.9 48.6 -57.6 -49.3 5.0 17.2 12.1 14 16 A L H 3< S+ 0 0 6 -4,-2.1 67,-0.4 1,-0.2 -1,-0.2 0.789 111.7 50.9 -63.4 -28.0 6.4 18.7 9.0 15 17 A G H 3< S+ 0 0 60 -4,-1.8 -1,-0.2 -3,-0.2 -2,-0.2 0.648 107.9 51.8 -84.8 -14.8 3.1 20.4 8.2 16 18 A Q H << S+ 0 0 150 -4,-1.1 -2,-0.2 -3,-0.8 -1,-0.2 0.545 107.1 56.0 -96.3 -11.3 2.7 22.0 11.6 17 19 A H < - 0 0 70 -4,-0.9 64,-0.5 -3,-0.2 3,-0.2 -0.981 67.5-145.3-127.8 136.6 6.2 23.6 11.8 18 20 A P S S+ 0 0 77 0, 0.0 62,-3.4 0, 0.0 2,-0.4 0.814 91.7 23.8 -65.1 -34.4 7.8 26.1 9.4 19 21 A L E S+B 79 0A 9 60,-0.2 32,-2.2 61,-0.1 2,-0.4 -0.925 70.0 174.6-140.9 114.6 11.4 24.8 9.8 20 22 A V E -Bc 78 51A 0 58,-2.4 58,-2.8 -2,-0.4 2,-0.7 -0.973 18.7-155.9-126.7 128.2 12.2 21.3 11.0 21 23 A L E -Bc 77 52A 2 30,-3.0 32,-3.0 -2,-0.4 2,-0.5 -0.894 18.6-162.4-101.5 112.4 15.6 19.6 11.2 22 24 A V E -Bc 76 53A 0 54,-3.1 54,-2.4 -2,-0.7 2,-0.7 -0.860 5.8-156.0-104.2 123.5 15.2 15.8 11.0 23 25 A D E -Bc 75 54A 1 30,-3.3 32,-3.3 -2,-0.5 2,-0.7 -0.857 3.1-156.8-101.3 112.2 17.9 13.5 12.1 24 26 A F E +Bc 74 55A 0 50,-2.7 50,-1.4 -2,-0.7 2,-0.2 -0.803 38.6 145.0 -86.7 114.6 17.9 10.0 10.5 25 27 A W E - c 0 56A 40 30,-2.1 32,-2.6 -2,-0.7 33,-0.4 -0.823 37.8-148.7-143.6-179.3 19.7 7.8 13.0 26 28 A A > - 0 0 0 -2,-0.2 3,-1.3 30,-0.2 7,-0.1 -0.980 28.8-119.5-154.2 151.1 20.1 4.4 14.7 27 29 A E T 3 S+ 0 0 125 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.866 112.2 54.1 -61.1 -39.9 21.3 3.2 18.1 28 30 A W T 3 S+ 0 0 166 -3,-0.1 2,-0.8 4,-0.0 -1,-0.3 0.428 86.8 102.1 -76.9 1.8 24.1 1.1 16.7 29 31 A a <> - 0 0 6 -3,-1.3 4,-1.7 1,-0.2 -3,-0.2 -0.783 50.4-171.0 -97.2 109.7 25.5 4.1 14.8 30 32 A A H > S+ 0 0 48 -2,-0.8 4,-1.9 1,-0.2 3,-0.2 0.936 87.6 52.3 -61.5 -51.5 28.6 5.7 16.4 31 33 A P H > S+ 0 0 56 0, 0.0 4,-1.2 0, 0.0 -1,-0.2 0.880 107.9 55.3 -55.2 -34.7 28.7 8.8 14.2 32 34 A a H >> S+ 0 0 3 1,-0.2 4,-1.2 2,-0.2 3,-0.5 0.924 104.2 52.3 -62.3 -44.9 25.0 9.3 15.0 33 35 A R H 3< S+ 0 0 137 -4,-1.7 3,-0.3 1,-0.2 -1,-0.2 0.877 104.1 59.2 -59.3 -37.0 25.8 9.3 18.8 34 36 A X H 3< S+ 0 0 130 -4,-1.9 4,-0.4 1,-0.2 -1,-0.2 0.845 109.6 40.6 -62.0 -36.5 28.5 12.0 18.1 35 37 A I H S+ 0 0 64 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.850 113.5 56.1 -60.2 -28.4 24.4 16.4 21.7 38 40 A I H > S+ 0 0 40 -4,-0.4 4,-1.8 1,-0.2 -2,-0.2 0.893 106.8 48.7 -68.0 -38.3 25.3 18.8 18.9 39 41 A L H X S+ 0 0 4 -4,-2.6 4,-2.1 -3,-0.4 -1,-0.2 0.775 106.5 57.3 -71.7 -25.6 21.8 18.7 17.6 40 42 A E H X S+ 0 0 107 -4,-1.6 4,-1.8 -5,-0.2 -1,-0.2 0.874 107.2 47.6 -70.4 -37.8 20.5 19.3 21.2 41 43 A E H X S+ 0 0 103 -4,-1.6 4,-2.6 1,-0.2 -2,-0.2 0.885 111.2 51.9 -67.4 -39.0 22.6 22.5 21.3 42 44 A I H X S+ 0 0 0 -4,-1.8 4,-1.6 1,-0.2 -2,-0.2 0.888 105.6 55.8 -62.9 -40.6 21.2 23.4 17.9 43 45 A A H < S+ 0 0 9 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.918 112.1 41.2 -59.3 -47.0 17.6 22.8 19.2 44 46 A K H >< S+ 0 0 156 -4,-1.8 3,-1.7 1,-0.2 -2,-0.2 0.940 110.3 55.9 -68.8 -47.6 18.1 25.4 22.0 45 47 A E H 3< S+ 0 0 84 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.813 121.0 31.4 -55.1 -31.9 20.0 28.0 19.9 46 48 A Y T >X S+ 0 0 18 -4,-1.6 3,-2.5 -5,-0.2 4,-1.6 0.209 82.9 148.8-112.2 14.8 17.1 28.1 17.5 47 49 A E B <4 S+e 50 0B 142 -3,-1.7 4,-0.1 1,-0.3 -3,-0.1 -0.253 72.0 25.2 -49.6 126.7 14.3 27.3 20.0 48 50 A G T 34 S+ 0 0 79 2,-0.6 -1,-0.3 -5,-0.1 3,-0.1 -0.100 124.7 48.6 107.7 -36.7 11.3 29.1 18.6 49 51 A K T <4 S+ 0 0 134 -3,-2.5 2,-0.3 1,-0.2 -2,-0.2 0.498 113.7 41.1-111.5 -9.5 12.2 29.2 15.0 50 52 A L B < -e 47 0B 16 -4,-1.6 -2,-0.6 -7,-0.2 2,-0.5 -0.999 58.4-153.8-145.7 144.7 13.2 25.6 14.6 51 53 A L E - c 0 20A 29 -32,-2.2 -30,-3.0 -2,-0.3 2,-0.5 -0.962 14.1-151.6-116.7 130.1 12.0 22.1 15.6 52 54 A V E - c 0 21A 4 -2,-0.5 -49,-2.5 -32,-0.2 2,-0.3 -0.903 19.4-178.7-103.7 127.1 14.5 19.3 15.9 53 55 A A E -ac 3 22A 0 -32,-3.0 -30,-3.3 -2,-0.5 2,-0.4 -0.956 16.4-144.0-129.0 147.7 13.1 15.8 15.2 54 56 A K E -ac 4 23A 51 -51,-3.1 -49,-2.7 -2,-0.3 2,-0.6 -0.927 7.4-166.8-116.9 133.1 14.7 12.3 15.3 55 57 A L E - c 0 24A 0 -32,-3.3 -30,-2.1 -2,-0.4 2,-0.7 -0.928 12.9-149.0-121.8 106.3 13.8 9.4 13.0 56 58 A D E > - c 0 25A 36 -2,-0.6 4,-1.7 -51,-0.4 3,-0.4 -0.642 6.2-156.4 -74.7 112.7 15.1 6.0 14.0 57 59 A V T 4 S+ 0 0 20 -32,-2.6 7,-0.2 -2,-0.7 -1,-0.2 0.741 88.2 58.9 -64.3 -24.4 15.7 4.2 10.7 58 60 A D T 4 S+ 0 0 89 -33,-0.4 -1,-0.2 1,-0.2 -32,-0.1 0.890 113.9 35.4 -72.6 -38.9 15.3 0.7 12.3 59 61 A E T 4 S+ 0 0 149 -3,-0.4 -2,-0.2 1,-0.2 -1,-0.2 0.683 126.6 41.2 -86.8 -19.7 11.8 1.4 13.6 60 62 A N >X + 0 0 14 -4,-1.7 4,-1.5 1,-0.1 3,-0.8 -0.429 63.3 152.3-127.9 60.6 10.8 3.5 10.6 61 63 A P H 3> S+ 0 0 72 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.806 72.9 57.6 -60.0 -32.3 12.3 1.7 7.5 62 64 A K H 3> S+ 0 0 137 1,-0.2 4,-2.0 2,-0.2 -2,-0.1 0.824 106.3 50.0 -70.3 -28.3 9.6 3.0 5.1 63 65 A T H <> S+ 0 0 0 -3,-0.8 4,-1.4 2,-0.2 -1,-0.2 0.847 111.1 47.8 -76.3 -35.4 10.5 6.6 6.0 64 66 A A H <>S+ 0 0 10 -4,-1.5 5,-2.9 -7,-0.2 4,-0.3 0.904 114.2 47.4 -69.7 -40.7 14.2 6.0 5.4 65 67 A X H ><5S+ 0 0 112 -4,-2.3 3,-1.2 3,-0.2 -2,-0.2 0.898 103.8 64.1 -64.1 -41.6 13.3 4.4 2.1 66 68 A R H 3<5S+ 0 0 118 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.892 116.6 26.5 -49.1 -47.6 11.0 7.3 1.4 67 69 A Y T 3<5S- 0 0 60 -4,-1.4 -1,-0.3 -3,-0.1 -2,-0.2 0.284 109.9-120.4-100.6 9.6 13.9 9.7 1.3 68 70 A R T < 5 + 0 0 165 -3,-1.2 2,-1.2 -4,-0.3 -3,-0.2 0.902 48.7 169.2 50.7 47.4 16.4 7.0 0.3 69 71 A V < + 0 0 15 -5,-2.9 -1,-0.2 1,-0.2 -2,-0.1 -0.763 10.3 151.5 -89.4 95.3 18.5 7.6 3.4 70 72 A X + 0 0 139 -2,-1.2 2,-0.3 -3,-0.2 -1,-0.2 0.168 57.5 55.1-114.8 17.4 20.8 4.6 3.3 71 73 A S S S- 0 0 65 -3,-0.0 18,-0.2 18,-0.0 -1,-0.1 -0.954 87.6-115.2-146.7 124.9 23.8 6.0 5.1 72 74 A I S S+ 0 0 37 -2,-0.3 18,-0.1 1,-0.1 -47,-0.1 -0.882 83.9 44.9-122.9 157.3 23.5 7.5 8.5 73 75 A P S S+ 0 0 1 0, 0.0 16,-3.3 0, 0.0 2,-0.4 0.466 72.2 159.5 -74.7 145.4 23.7 9.9 10.1 74 76 A T E -BD 24 88A 8 -50,-1.4 -50,-2.7 14,-0.2 2,-0.5 -0.994 20.8-162.3-133.5 125.1 21.8 12.0 7.6 75 77 A V E -BD 23 87A 0 12,-3.0 12,-2.8 -2,-0.4 2,-0.4 -0.935 4.2-168.8-113.3 130.8 20.1 15.2 8.5 76 78 A I E -BD 22 86A 9 -54,-2.4 -54,-3.1 -2,-0.5 2,-0.5 -0.973 9.5-150.5-121.9 130.2 17.4 16.8 6.4 77 79 A L E -BD 21 85A 0 8,-2.6 7,-3.3 -2,-0.4 8,-1.4 -0.858 12.1-162.0-100.1 129.7 16.1 20.3 6.9 78 80 A F E -BD 20 83A 1 -58,-2.8 -58,-2.4 -2,-0.5 2,-0.5 -0.944 4.6-161.8-115.7 132.6 12.5 21.0 5.8 79 81 A K E > S-BD 19 82A 78 3,-3.4 3,-2.1 -2,-0.4 -60,-0.2 -0.967 80.7 -15.0-115.5 122.0 11.0 24.5 5.2 80 82 A D T 3 S- 0 0 119 -62,-3.4 -1,-0.2 -2,-0.5 -61,-0.1 0.923 133.1 -50.7 50.3 47.3 7.3 24.7 5.2 81 83 A G T 3 S+ 0 0 26 -64,-0.5 -1,-0.3 -67,-0.4 -66,-0.1 0.330 119.0 108.1 77.0 -6.4 7.1 21.0 4.9 82 84 A Q E < S-D 79 0A 139 -3,-2.1 -3,-3.4 -68,-0.1 -1,-0.2 -0.865 73.5-114.8-108.9 136.8 9.5 20.8 2.0 83 85 A P E +D 78 0A 73 0, 0.0 -5,-0.3 0, 0.0 3,-0.1 -0.463 41.4 161.0 -67.5 132.6 13.1 19.4 2.1 84 86 A V E + 0 0 46 -7,-3.3 2,-0.3 1,-0.4 -6,-0.2 0.578 57.7 26.6-126.3 -21.2 15.7 22.2 1.4 85 87 A E E -D 77 0A 32 -8,-1.4 -8,-2.6 2,-0.0 2,-0.4 -0.997 55.7-161.8-146.7 148.8 19.0 21.0 2.8 86 88 A V E -D 76 0A 70 -2,-0.3 2,-0.5 -10,-0.2 -10,-0.2 -0.995 0.8-168.5-133.2 135.8 20.8 17.7 3.5 87 89 A L E -D 75 0A 2 -12,-2.8 -12,-3.0 -2,-0.4 2,-0.4 -0.962 12.0-160.0-126.6 112.1 23.8 17.1 5.7 88 90 A V E +D 74 0A 83 -2,-0.5 -14,-0.2 -14,-0.2 -16,-0.1 -0.793 52.8 2.6 -96.2 131.5 25.4 13.6 5.3 89 91 A G S S- 0 0 24 -16,-3.3 2,-0.5 -2,-0.4 -14,-0.1 -0.013 103.2 -43.3 86.4 167.4 27.6 12.2 8.0 90 92 A A + 0 0 36 -18,-0.1 -58,-0.1 -16,-0.1 -2,-0.1 -0.594 69.7 175.3 -74.0 120.5 28.7 13.5 11.5 91 93 A Q - 0 0 45 -2,-0.5 5,-0.1 -4,-0.1 -2,-0.1 -0.867 34.2 -93.1-128.5 159.1 29.5 17.2 11.2 92 94 A P >> - 0 0 51 0, 0.0 3,-1.7 0, 0.0 4,-0.8 -0.315 43.5-107.8 -66.3 152.9 30.6 20.1 13.4 93 95 A K H >> S+ 0 0 60 1,-0.3 4,-2.4 2,-0.2 3,-0.7 0.833 114.4 66.1 -50.1 -38.6 27.8 22.4 14.7 94 96 A R H 3> S+ 0 0 169 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.800 95.1 57.1 -56.6 -32.5 28.8 25.2 12.4 95 97 A N H <> S+ 0 0 56 -3,-1.7 4,-1.6 2,-0.2 -1,-0.2 0.868 109.9 44.3 -68.0 -35.6 27.8 23.2 9.3 96 98 A Y H < S+ 0 0 2 -4,-2.2 3,-2.1 1,-0.2 -2,-0.2 0.959 111.2 44.4 -74.8 -52.6 19.7 26.5 9.1 101 103 A E H >< S+ 0 0 104 -4,-2.7 3,-1.8 1,-0.3 -2,-0.2 0.701 97.2 76.9 -64.6 -18.9 20.2 30.2 9.1 102 104 A K T 3< S+ 0 0 142 -4,-1.0 -1,-0.3 -5,-0.3 -2,-0.2 0.641 107.3 32.9 -65.3 -12.5 20.3 29.9 5.3 103 105 A H T < 0 0 32 -3,-2.1 -1,-0.3 -4,-0.1 -2,-0.2 0.045 360.0 360.0-129.9 20.2 16.5 29.6 5.8 104 106 A L < 0 0 162 -3,-1.8 -3,-0.3 -85,-0.0 -2,-0.1 0.987 360.0 360.0 72.8 360.0 16.3 31.9 8.8