==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 10-MAY-94 1TRU . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR G.M.CLORE,J.QIN,A.M.GRONENBORN . 105 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6273.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 83 79.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 12.4 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 . 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 . 18 17.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 24.8 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 1 0 1 0 1 0 0 1 0 0 0 0 0 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 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 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 M 0 0 133 0, 0.0 53,-1.7 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0-165.9 -7.4 -3.1 8.9 2 2 A V E -a 54 0A 56 51,-0.2 2,-0.3 53,-0.0 53,-0.2 -0.972 360.0-165.5-144.8 159.3 -3.6 -2.7 8.4 3 3 A K E -a 55 0A 132 51,-1.1 53,-1.3 -2,-0.3 2,-0.6 -0.915 17.8-137.6-151.4 121.1 -0.5 -4.9 8.4 4 4 A Q E -a 56 0A 107 -2,-0.3 2,-0.9 51,-0.2 53,-0.2 -0.660 18.1-145.4 -80.7 121.2 3.2 -3.9 8.6 5 5 A I E +a 57 0A 0 51,-1.2 53,-0.5 -2,-0.6 60,-0.1 -0.745 25.3 170.7 -88.8 108.1 5.3 -5.9 6.1 6 6 A E + 0 0 82 -2,-0.9 2,-0.3 1,-0.2 58,-0.2 0.672 67.7 4.2 -90.8 -17.5 8.7 -6.5 7.7 7 7 A S S >> S- 0 0 46 55,-0.1 4,-1.6 57,-0.1 3,-0.5 -0.994 82.0 -94.8-159.5 162.6 9.9 -9.0 5.1 8 8 A K H 3> S+ 0 0 62 -2,-0.3 4,-2.1 1,-0.2 5,-0.3 0.795 118.1 69.8 -53.8 -23.9 8.8 -10.7 1.8 9 9 A T H 3> S+ 0 0 99 1,-0.2 4,-2.0 2,-0.2 5,-0.3 0.988 102.6 39.1 -59.5 -57.2 7.5 -13.5 4.0 10 10 A A H <> S+ 0 0 28 -3,-0.5 4,-2.0 1,-0.2 -1,-0.2 0.808 110.0 66.0 -63.5 -25.8 4.7 -11.4 5.4 11 11 A F H X S+ 0 0 21 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.981 107.4 36.0 -61.4 -55.9 4.2 -9.9 1.9 12 12 A Q H X S+ 0 0 111 -4,-2.1 4,-2.3 1,-0.2 5,-0.3 0.972 119.8 48.0 -63.6 -52.3 3.1 -13.2 0.3 13 13 A E H X S+ 0 0 121 -4,-2.0 4,-2.1 -5,-0.3 -1,-0.2 0.842 109.4 56.6 -58.8 -29.8 1.1 -14.4 3.3 14 14 A A H X S+ 0 0 18 -4,-2.0 4,-1.5 -5,-0.3 -1,-0.2 0.916 108.3 45.2 -70.2 -40.3 -0.5 -11.0 3.5 15 15 A L H X S+ 0 0 19 -4,-1.8 4,-0.9 -3,-0.3 -2,-0.2 0.947 117.5 43.2 -69.4 -45.9 -1.8 -11.2 -0.1 16 16 A D H < S+ 0 0 132 -4,-2.3 3,-0.5 1,-0.2 -2,-0.2 0.892 114.1 51.8 -67.4 -35.8 -3.1 -14.8 0.3 17 17 A A H < S+ 0 0 80 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.825 98.7 66.0 -70.3 -27.7 -4.5 -13.9 3.7 18 18 A A H >< S- 0 0 15 -4,-1.5 3,-1.0 1,-0.2 2,-0.5 0.872 86.6-168.5 -62.3 -33.2 -6.3 -10.9 2.2 19 19 A G T 3< - 0 0 39 -4,-0.9 63,-0.5 -3,-0.5 -1,-0.2 -0.680 60.2 -29.0 83.0-124.2 -8.5 -13.3 0.1 20 20 A D T 3 S+ 0 0 85 -2,-0.5 -1,-0.2 -3,-0.1 3,-0.1 0.245 105.7 116.1-112.6 10.7 -10.5 -11.5 -2.6 21 21 A K S < S- 0 0 106 -3,-1.0 61,-0.4 1,-0.1 31,-0.1 -0.375 79.8 -86.9 -76.2 160.4 -10.8 -8.2 -0.7 22 22 A L - 0 0 13 29,-0.4 31,-1.0 59,-0.1 2,-0.3 -0.274 42.7-164.2 -63.3 154.3 -9.1 -5.1 -2.2 23 23 A V E -bC 53 80A 2 57,-1.1 57,-3.3 29,-0.1 2,-0.6 -0.772 8.4-177.4-146.6 99.1 -5.4 -4.6 -1.3 24 24 A V E -bC 54 79A 0 29,-1.4 31,-1.9 -2,-0.3 2,-0.4 -0.849 12.2-157.0-100.2 121.7 -3.7 -1.3 -1.8 25 25 A V E -bC 55 78A 0 53,-2.7 53,-2.3 -2,-0.6 2,-0.6 -0.792 0.6-155.6 -98.5 138.5 0.1 -1.2 -0.9 26 26 A D E -bC 56 77A 12 29,-2.1 31,-1.4 -2,-0.4 2,-0.8 -0.931 3.6-164.4-115.8 114.4 1.8 2.1 0.0 27 27 A F E +bC 57 76A 1 49,-3.2 49,-1.8 -2,-0.6 2,-0.3 -0.835 31.9 137.5 -99.9 108.6 5.6 2.3 -0.5 28 28 A S E -b 58 0A 13 29,-1.2 31,-1.4 -2,-0.8 2,-1.0 -0.922 58.9-100.0-143.1 168.7 7.0 5.3 1.3 29 29 A A > - 0 0 3 -2,-0.3 3,-0.9 1,-0.2 7,-0.5 -0.772 24.7-167.6 -95.4 100.7 10.0 6.2 3.5 30 30 A T T 3 S+ 0 0 58 -2,-1.0 -1,-0.2 1,-0.3 6,-0.1 0.843 92.6 54.4 -56.3 -28.7 8.8 6.2 7.2 31 31 A W T 3 S+ 0 0 174 -3,-0.1 -1,-0.3 4,-0.0 -2,-0.1 0.824 95.2 83.6 -75.5 -28.9 12.1 7.9 8.0 32 32 A a < - 0 0 18 -3,-0.9 4,-0.3 1,-0.1 -4,-0.0 -0.204 68.6-151.2 -67.8 166.1 11.4 10.7 5.4 33 33 A G S > S+ 0 0 44 2,-0.1 4,-1.2 3,-0.1 -1,-0.1 0.833 89.2 41.9-103.7 -70.2 9.3 13.7 6.5 34 34 A P T 4 S+ 0 0 114 0, 0.0 4,-0.1 0, 0.0 -2,-0.1 0.733 118.6 53.5 -52.8 -20.7 7.4 15.1 3.5 35 35 A a T >4 S+ 0 0 28 1,-0.2 3,-1.9 -6,-0.2 -2,-0.1 0.958 108.3 43.4 -80.9 -54.8 6.8 11.5 2.5 36 36 A K G >4 S+ 0 0 93 -7,-0.5 3,-1.3 1,-0.3 -1,-0.2 0.611 95.1 85.8 -66.3 -6.0 5.2 10.2 5.7 37 37 A M G 3< S+ 0 0 137 -4,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.729 80.3 61.9 -68.1 -17.4 3.3 13.5 5.6 38 38 A I G <> S+ 0 0 22 -3,-1.9 4,-1.2 1,-0.2 3,-0.3 0.064 77.0 94.2 -96.0 27.8 0.7 11.7 3.4 39 39 A K T <4 + 0 0 71 -3,-1.3 4,-0.3 1,-0.2 -1,-0.2 0.775 68.5 67.4 -89.8 -25.3 -0.1 9.1 6.1 40 40 A P T 4 S+ 0 0 75 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.441 111.8 39.1 -73.5 5.2 -3.2 10.9 7.6 41 41 A F T > S+ 0 0 106 -3,-0.3 4,-1.3 3,-0.1 3,-0.4 0.701 122.7 29.3-115.0 -70.6 -4.8 10.1 4.3 42 42 A F T >< S+ 0 0 5 -4,-1.2 3,-1.2 1,-0.2 4,-0.3 0.991 130.0 38.7 -59.0 -62.2 -3.9 6.7 3.0 43 43 A H T 34 S+ 0 0 71 -5,-0.3 -1,-0.2 -4,-0.3 3,-0.2 0.571 111.5 65.6 -67.2 -3.0 -3.4 5.0 6.4 44 44 A S T >> S+ 0 0 54 -3,-0.4 3,-2.1 1,-0.2 4,-0.8 0.775 80.1 73.8 -90.0 -26.9 -6.5 7.1 7.5 45 45 A L H < + 0 0 80 -4,-3.0 3,-1.0 1,-0.1 -1,-0.3 -0.786 61.7 173.7-109.1 90.8 -13.5 2.2 4.9 50 50 A S T 3 S+ 0 0 89 -2,-0.8 -1,-0.1 -3,-0.3 -4,-0.1 0.596 76.3 68.2 -71.9 -7.0 -13.2 -0.8 7.3 51 51 A N T 3 S+ 0 0 107 -3,-0.1 -29,-0.4 2,-0.0 2,-0.4 0.020 85.9 85.8-100.4 29.4 -13.7 -3.1 4.2 52 52 A V < - 0 0 9 -3,-1.0 2,-0.7 -6,-0.1 -29,-0.1 -0.989 68.5-141.6-131.2 136.6 -10.3 -2.2 2.7 53 53 A I E - b 0 23A 30 -31,-1.0 -29,-1.4 -2,-0.4 2,-0.5 -0.845 18.9-169.2 -99.8 114.6 -6.9 -3.8 3.5 54 54 A F E -ab 2 24A 1 -53,-1.7 -51,-1.1 -2,-0.7 2,-0.4 -0.889 4.2-159.4-105.8 125.7 -4.0 -1.2 3.6 55 55 A L E -ab 3 25A 3 -31,-1.9 -29,-2.1 -2,-0.5 2,-0.7 -0.863 2.3-156.4-104.8 134.8 -0.4 -2.5 3.7 56 56 A E E -ab 4 26A 48 -53,-1.3 -51,-1.2 -2,-0.4 2,-0.5 -0.892 14.1-178.6-113.0 105.6 2.4 -0.2 4.9 57 57 A V E -ab 5 27A 0 -31,-1.4 -29,-1.2 -2,-0.7 2,-0.7 -0.880 18.6-144.5-106.0 130.7 5.8 -1.2 3.6 58 58 A D E > - b 0 28A 27 -53,-0.5 4,-2.4 -2,-0.5 3,-0.3 -0.811 4.9-150.1 -95.3 114.9 8.9 0.7 4.7 59 59 A V T 4 S+ 0 0 30 -31,-1.4 -1,-0.1 -2,-0.7 -30,-0.1 0.464 99.4 49.2 -63.3 6.8 11.5 1.0 1.8 60 60 A D T 4 S+ 0 0 68 -32,-0.2 3,-0.4 2,-0.1 -1,-0.2 0.715 118.2 31.8-113.2 -38.6 14.1 1.1 4.7 61 61 A D T 4 S+ 0 0 74 -3,-0.3 2,-0.4 1,-0.2 3,-0.2 0.879 128.6 37.7 -87.8 -41.9 13.1 -1.9 6.9 62 62 A A >X + 0 0 0 -4,-2.4 4,-1.9 1,-0.2 3,-1.1 -0.349 66.4 150.9-104.5 53.4 11.7 -4.1 4.1 63 63 A Q H 3> + 0 0 98 -3,-0.4 4,-1.9 -2,-0.4 5,-0.2 0.707 68.7 69.0 -58.2 -13.2 14.2 -3.3 1.4 64 64 A D H 3> S+ 0 0 48 -3,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.930 102.9 39.4 -72.6 -42.7 13.5 -6.9 0.2 65 65 A V H <> S+ 0 0 2 -3,-1.1 4,-2.3 2,-0.2 -2,-0.2 0.877 115.5 53.2 -74.2 -34.9 10.0 -6.0 -0.9 66 66 A A H <>S+ 0 0 13 -4,-1.9 5,-1.9 -8,-0.2 4,-0.5 0.894 111.5 46.6 -67.4 -36.7 11.1 -2.6 -2.3 67 67 A S H ><5S+ 0 0 88 -4,-1.9 3,-1.2 -5,-0.2 -2,-0.2 0.977 116.8 41.0 -70.1 -54.3 13.9 -4.3 -4.3 68 68 A E H 3<5S+ 0 0 117 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.878 114.2 54.6 -62.3 -34.0 11.7 -7.1 -5.8 69 69 A A T 3<5S- 0 0 20 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.661 103.2-137.5 -74.4 -11.6 8.9 -4.5 -6.2 70 70 A E T < 5 + 0 0 151 -3,-1.2 2,-1.1 -4,-0.5 -3,-0.2 0.895 39.3 168.8 58.7 36.8 11.4 -2.4 -8.2 71 71 A V < + 0 0 20 -5,-1.9 -1,-0.2 -6,-0.2 3,-0.1 -0.695 12.6 152.1 -85.8 101.6 10.1 0.7 -6.4 72 72 A K + 0 0 184 -2,-1.1 2,-0.2 1,-0.2 -1,-0.2 0.090 61.9 58.8-115.1 21.5 12.6 3.5 -7.3 73 73 A A S S- 0 0 57 -46,-0.0 -1,-0.2 18,-0.0 18,-0.1 -0.652 84.4-134.5-151.9 90.0 10.1 6.4 -7.0 74 74 A T S S+ 0 0 64 -2,-0.2 -46,-0.1 -3,-0.1 2,-0.1 -0.672 78.4 47.9 -95.2 154.3 8.4 7.0 -3.6 75 75 A P S S+ 0 0 24 0, 0.0 16,-0.9 0, 0.0 2,-0.4 0.541 77.0 164.5 -76.9 152.7 5.8 7.5 -2.6 76 76 A T E -CD 27 90A 10 -49,-1.8 -49,-3.2 14,-0.2 2,-0.6 -0.996 24.1-158.8-137.9 134.5 4.1 4.8 -4.7 77 77 A F E -CD 26 89A 1 12,-1.7 12,-1.9 -2,-0.4 2,-0.3 -0.937 13.1-173.6-115.7 116.6 0.6 3.2 -4.3 78 78 A Q E -CD 25 88A 9 -53,-2.3 -53,-2.7 -2,-0.6 2,-0.6 -0.823 16.2-141.8-108.9 148.3 0.1 -0.2 -5.9 79 79 A F E +C 24 0A 0 8,-3.2 7,-2.0 -2,-0.3 2,-0.3 -0.914 23.2 179.6-112.6 112.5 -3.3 -2.1 -6.2 80 80 A F E -CD 23 85A 23 -57,-3.3 -57,-1.1 -2,-0.6 2,-0.3 -0.775 4.8-179.0-109.6 155.8 -3.1 -5.9 -5.7 81 81 A K E > S- D 0 84A 50 3,-1.2 3,-2.0 -2,-0.3 -61,-0.1 -0.967 72.2 -9.1-154.0 134.0 -6.0 -8.4 -5.7 82 82 A K T 3 S- 0 0 138 -63,-0.5 -62,-0.1 -61,-0.4 3,-0.1 0.676 132.9 -56.1 52.6 9.1 -6.0 -12.2 -5.2 83 83 A G T 3 S+ 0 0 38 1,-0.3 2,-0.4 -68,-0.1 -1,-0.3 0.753 115.7 115.0 94.6 27.3 -2.2 -11.6 -5.3 84 84 A Q E < S-D 81 0A 128 -3,-2.0 -3,-1.2 -69,-0.1 2,-0.9 -0.984 70.3-122.4-132.8 127.0 -2.2 -9.9 -8.8 85 85 A K E +D 80 0A 113 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.506 39.3 166.7 -67.5 104.9 -1.2 -6.3 -9.5 86 86 A V E - 0 0 59 -7,-2.0 2,-0.2 -2,-0.9 -1,-0.1 -0.163 62.5 -0.3-113.5 39.8 -4.4 -5.0 -11.2 87 87 A G E + 0 0 27 -8,-0.3 -8,-3.2 17,-0.0 2,-0.3 -0.580 61.6 170.9 150.5 145.6 -3.6 -1.2 -11.0 88 88 A E E +D 78 0A 105 -10,-0.3 2,-0.3 -2,-0.2 -10,-0.2 -0.970 4.9 178.7-170.7 156.8 -0.9 1.2 -9.8 89 89 A F E -D 77 0A 14 -12,-1.9 -12,-1.7 -2,-0.3 2,-0.4 -0.885 17.4-143.5-168.1 133.4 0.2 4.9 -9.9 90 90 A S E +D 76 0A 75 -2,-0.3 -14,-0.2 -14,-0.2 2,-0.2 -0.854 51.9 88.7-104.9 135.4 3.1 6.9 -8.4 91 91 A G S S- 0 0 28 -16,-0.9 2,-1.9 -2,-0.4 -14,-0.1 -0.636 81.5 -93.8 152.0 149.3 2.6 10.5 -7.2 92 92 A A S S+ 0 0 59 -2,-0.2 2,-0.9 1,-0.1 3,-0.2 -0.198 75.6 130.9 -80.2 50.7 1.6 12.4 -4.0 93 93 A N >> + 0 0 73 -2,-1.9 3,-1.7 1,-0.2 4,-0.9 -0.606 23.2 167.6-103.2 73.4 -2.1 12.4 -5.2 94 94 A K H 3> S+ 0 0 81 -2,-0.9 4,-0.7 1,-0.3 3,-0.5 0.840 77.3 62.3 -56.4 -28.9 -3.9 11.2 -2.1 95 95 A E H >> S+ 0 0 156 1,-0.2 4,-1.2 -3,-0.2 3,-0.5 0.825 95.2 61.3 -67.3 -26.6 -7.1 12.4 -3.7 96 96 A K H <> S+ 0 0 89 -3,-1.7 4,-3.0 1,-0.2 5,-0.4 0.859 88.0 71.4 -68.4 -32.5 -6.4 9.8 -6.5 97 97 A L H 3X S+ 0 0 3 -4,-0.9 4,-3.0 -3,-0.5 5,-0.2 0.900 99.0 49.2 -51.3 -39.7 -6.6 7.0 -3.9 98 98 A E H X S+ 0 0 13 -4,-3.0 3,-2.2 1,-0.2 4,-1.1 0.944 111.6 52.3 -71.4 -46.0 -8.8 4.4 -7.8 101 101 A I H 3< S+ 0 0 6 -4,-3.0 4,-0.3 -5,-0.4 -2,-0.2 0.909 106.6 54.4 -57.8 -38.1 -10.1 2.6 -4.7 102 102 A N T 3< S+ 0 0 112 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.534 99.4 69.5 -73.5 -0.5 -13.7 3.1 -6.1 103 103 A E T <4 S+ 0 0 125 -3,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.966 113.6 18.7 -80.5 -60.4 -12.3 1.4 -9.3 104 104 A L < 0 0 50 -4,-1.1 -2,-0.2 -3,-0.0 -1,-0.2 0.116 360.0 360.0 -97.5 23.0 -11.9 -2.2 -8.0 105 105 A V 0 0 136 -4,-0.3 -3,-0.1 -5,-0.2 -53,-0.1 -0.409 360.0 360.0 -67.3 360.0 -14.2 -1.6 -5.0