==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (ELECTRON TRANSPORT/PEPTIDE) 27-FEB-95 1MDK . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR G.M.CLORE,J.QIN,A.M.GRONENBORN . 118 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6967.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 88 74.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 11.9 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 0.8 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 . 13 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 25.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.7 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 3 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 1 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 PARALLEL BRIDGES PER LADDER . 0 0 0 0 1 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 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 0 176 0, 0.0 53,-1.7 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0-159.5 -6.6 -2.4 9.0 2 2 A V E -a 54 0A 55 51,-0.2 2,-0.3 41,-0.0 53,-0.2 -0.572 360.0-170.4 -94.6 161.8 -3.0 -1.7 8.2 3 3 A K E -a 55 0A 95 51,-1.3 53,-1.2 -2,-0.2 2,-0.4 -0.907 13.4-142.9-155.2 122.9 -0.3 -4.4 7.8 4 4 A Q E -a 56 0A 107 -2,-0.3 2,-0.5 51,-0.2 53,-0.1 -0.699 11.2-148.8 -89.6 137.9 3.5 -4.1 7.5 5 5 A I E +a 57 0A 2 51,-2.1 53,-0.5 -2,-0.4 3,-0.1 -0.895 21.9 170.2-104.9 125.3 5.4 -6.5 5.2 6 6 A E S S+ 0 0 133 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.588 70.2 14.9-108.2 -15.9 9.0 -7.2 6.3 7 7 A S S >> S- 0 0 51 1,-0.1 4,-1.4 57,-0.1 3,-1.0 -0.990 83.8-100.4-153.1 159.0 9.7 -10.1 3.9 8 8 A K H 3> S+ 0 0 68 -2,-0.3 4,-1.6 1,-0.3 5,-0.3 0.832 118.1 67.4 -52.3 -29.5 8.2 -11.6 0.7 9 9 A T H 3> S+ 0 0 91 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.949 102.0 43.9 -58.7 -46.6 6.6 -14.2 2.9 10 10 A A H <> S+ 0 0 14 -3,-1.0 4,-2.4 2,-0.2 -1,-0.2 0.800 105.5 67.3 -69.7 -25.4 4.4 -11.7 4.6 11 11 A F H X S+ 0 0 31 -4,-1.4 4,-1.8 2,-0.2 3,-0.3 0.995 106.5 35.4 -58.9 -65.5 3.6 -10.2 1.2 12 12 A Q H X S+ 0 0 115 -4,-1.6 4,-2.5 1,-0.2 5,-0.2 0.937 118.1 53.7 -55.9 -45.3 1.6 -13.1 -0.3 13 13 A E H X S+ 0 0 122 -4,-1.6 4,-3.1 -5,-0.3 5,-0.3 0.888 103.6 57.7 -58.8 -35.5 0.2 -13.9 3.2 14 14 A A H X S+ 0 0 8 -4,-2.4 4,-1.5 -3,-0.3 -1,-0.2 0.963 109.0 43.9 -60.7 -48.2 -1.0 -10.2 3.4 15 15 A L H < S+ 0 0 13 -4,-1.8 4,-0.3 2,-0.2 67,-0.2 0.919 115.2 49.4 -63.4 -41.5 -3.1 -10.7 0.1 16 16 A D H >< S+ 0 0 140 -4,-2.5 3,-0.9 1,-0.2 -2,-0.2 0.944 117.9 38.5 -64.9 -45.6 -4.4 -14.1 1.3 17 17 A A H 3< S+ 0 0 87 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.656 98.1 81.0 -79.5 -13.0 -5.4 -12.7 4.7 18 18 A A T >< S- 0 0 8 -4,-1.5 3,-1.0 -5,-0.3 -1,-0.2 0.623 87.9-152.5 -68.1 -7.4 -6.6 -9.5 3.1 19 19 A G T < - 0 0 47 -3,-0.9 63,-0.4 -4,-0.3 -1,-0.2 -0.507 49.9 -48.7 71.7-136.1 -9.8 -11.4 2.2 20 20 A D T 3 S+ 0 0 84 -2,-0.2 -1,-0.2 -3,-0.1 3,-0.1 0.307 103.4 114.3-117.0 5.9 -11.5 -10.0 -0.9 21 21 A K S < S- 0 0 87 -3,-1.0 61,-0.4 1,-0.1 31,-0.1 -0.227 81.3 -81.3 -70.7 168.0 -11.4 -6.3 0.0 22 22 A L - 0 0 3 29,-0.4 31,-1.7 59,-0.1 2,-0.3 -0.203 43.7-151.4 -63.7 164.5 -9.3 -3.9 -2.0 23 23 A V E -bC 53 80A 2 57,-0.8 57,-2.8 29,-0.1 2,-0.4 -0.843 12.5-175.4-145.1 107.0 -5.6 -3.8 -1.1 24 24 A V E -bC 54 79A 0 29,-2.0 31,-2.5 -2,-0.3 2,-0.4 -0.841 11.6-154.9-102.8 136.5 -3.4 -0.7 -1.6 25 25 A V E -bC 55 78A 0 53,-2.3 53,-1.3 -2,-0.4 2,-0.8 -0.913 5.2-150.1-113.4 136.7 0.4 -1.0 -0.9 26 26 A D E -bC 56 77A 2 29,-1.1 31,-1.9 -2,-0.4 2,-1.7 -0.844 6.9-168.2-106.7 101.8 2.6 2.0 0.1 27 27 A F E +bC 57 76A 0 49,-1.6 49,-0.6 -2,-0.8 2,-0.3 -0.581 32.8 148.2 -88.0 79.1 6.2 1.5 -1.2 28 28 A S - 0 0 12 -2,-1.7 2,-0.5 29,-0.7 31,-0.4 -0.848 48.4-120.5-113.4 150.9 7.8 4.3 0.8 29 29 A A > - 0 0 2 -2,-0.3 7,-0.7 29,-0.2 3,-0.6 -0.751 10.9-148.3 -91.2 130.2 11.3 4.5 2.2 30 30 A T T 3 S+ 0 0 85 -2,-0.5 -1,-0.1 1,-0.2 28,-0.0 0.822 100.7 47.5 -66.9 -28.8 11.5 4.9 6.0 31 31 A W T 3 S+ 0 0 92 77,-0.2 2,-0.5 -3,-0.1 -1,-0.2 0.583 98.0 84.6 -88.5 -8.8 14.8 6.9 5.7 32 32 A a <> - 0 0 13 -3,-0.6 4,-1.8 1,-0.2 5,-0.2 -0.813 62.4-160.0 -97.6 128.4 13.4 9.1 2.9 33 33 A G H > S+ 0 0 46 -2,-0.5 4,-2.8 1,-0.2 5,-0.2 0.974 89.0 54.6 -69.1 -56.0 11.4 12.2 4.0 34 34 A P H 4 S+ 0 0 45 0, 0.0 4,-0.2 0, 0.0 -1,-0.2 0.827 114.8 43.1 -49.9 -35.0 9.5 12.8 0.7 35 35 A A H >4 S+ 0 0 0 1,-0.2 3,-2.2 2,-0.2 4,-0.2 0.981 119.6 38.0 -76.7 -64.3 8.2 9.2 0.8 36 36 A K H >< S+ 0 0 93 -4,-1.8 3,-1.9 -7,-0.7 -1,-0.2 0.741 100.5 81.3 -58.3 -20.3 7.3 8.8 4.5 37 37 A M T 3< S+ 0 0 112 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.745 91.4 50.0 -60.4 -19.7 6.0 12.5 4.2 38 38 A I T X> S+ 0 0 1 -3,-2.2 4,-1.6 -4,-0.2 3,-1.4 0.408 81.1 94.3-100.7 4.4 2.8 11.1 2.7 39 39 A K H <>> + 0 0 70 -3,-1.9 4,-2.0 1,-0.3 5,-0.8 0.872 70.0 71.2 -64.6 -32.9 2.1 8.4 5.3 40 40 A P H 345S+ 0 0 78 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.712 110.1 36.4 -57.6 -13.7 -0.2 10.8 7.3 41 41 A F H <>5S+ 0 0 101 -3,-1.4 4,-2.5 3,-0.1 5,-0.3 0.852 118.3 42.9 -99.8 -67.2 -2.6 10.3 4.4 42 42 A F H <5S+ 0 0 2 -4,-1.6 4,-0.3 1,-0.3 -3,-0.2 0.930 123.2 40.3 -46.6 -52.9 -2.3 6.7 3.2 43 43 A H T ><5S+ 0 0 90 -4,-2.0 3,-1.6 -5,-0.2 4,-0.3 0.869 110.1 60.7 -67.7 -33.6 -2.2 5.4 6.8 44 44 A S T >>< + 0 0 61 -4,-3.0 3,-2.1 -5,-0.2 -1,-0.2 -0.542 61.5 159.8-133.1 69.4 -11.9 3.3 5.0 50 50 A S T 3 S+ 0 0 97 -3,-0.3 -1,-0.1 1,-0.3 -4,-0.1 0.603 76.8 66.6 -67.3 -5.3 -12.0 0.4 7.5 51 51 A N T 3 S+ 0 0 93 -3,-0.1 -29,-0.4 2,-0.0 2,-0.3 0.371 92.9 73.5 -95.4 5.3 -13.4 -1.6 4.7 52 52 A V S < S- 0 0 4 -3,-2.1 2,-0.5 -7,-0.2 -29,-0.1 -0.893 77.5-130.7-119.2 149.5 -10.1 -1.4 2.7 53 53 A I E - b 0 23A 24 -31,-1.7 -29,-2.0 -2,-0.3 2,-0.4 -0.860 21.8-166.6-101.5 126.3 -6.8 -3.2 3.4 54 54 A F E -ab 2 24A 0 -53,-1.7 -51,-1.3 -2,-0.5 2,-0.2 -0.926 5.2-172.6-114.4 134.2 -3.6 -1.0 3.5 55 55 A L E -ab 3 25A 0 -31,-2.5 -29,-1.1 -2,-0.4 2,-0.3 -0.661 9.8-147.4-116.4 175.1 -0.0 -2.5 3.5 56 56 A E E -ab 4 26A 51 -53,-1.2 -51,-2.1 -2,-0.2 2,-0.4 -0.999 11.2-171.4-144.3 143.3 3.5 -1.0 3.9 57 57 A V E -ab 5 27A 4 -31,-1.9 2,-0.9 -2,-0.3 -29,-0.7 -0.997 21.3-138.8-140.4 142.7 6.8 -2.0 2.3 58 58 A D > - 0 0 22 -53,-0.5 4,-2.7 -2,-0.4 8,-0.2 -0.823 10.9-164.0 -99.9 100.8 10.5 -0.9 2.8 59 59 A V T 4 S+ 0 0 2 -2,-0.9 -1,-0.1 -31,-0.4 -30,-0.1 0.646 90.6 44.6 -60.4 -10.4 12.0 -0.6 -0.6 60 60 A D T 4 S+ 0 0 12 48,-0.1 3,-0.4 2,-0.1 -1,-0.2 0.815 123.1 29.0-102.5 -41.3 15.4 -0.6 1.1 61 61 A D T 4 S+ 0 0 88 1,-0.2 -2,-0.2 47,-0.1 3,-0.1 0.629 126.1 46.5 -94.9 -13.7 15.2 -3.4 3.7 62 62 A A >X + 0 0 0 -4,-2.7 4,-1.8 1,-0.1 3,-1.4 -0.294 61.3 149.7-120.9 48.5 12.6 -5.5 1.6 63 63 A Q H 3> + 0 0 81 -3,-0.4 4,-2.1 1,-0.3 5,-0.2 0.703 67.7 71.8 -55.2 -14.0 14.3 -5.4 -1.8 64 64 A D H 3> S+ 0 0 61 2,-0.2 4,-1.9 3,-0.2 -1,-0.3 0.933 102.4 37.9 -70.4 -42.4 12.6 -8.8 -2.3 65 65 A V H <> S+ 0 0 3 -3,-1.4 4,-2.2 2,-0.2 5,-0.2 0.946 120.2 46.3 -73.6 -45.8 9.1 -7.2 -2.6 66 66 A A H X>S+ 0 0 4 -4,-1.8 5,-1.7 -8,-0.2 4,-0.8 0.879 110.6 55.6 -63.8 -34.4 10.4 -4.2 -4.5 67 67 A S H ><5S+ 0 0 65 -4,-2.1 3,-0.6 -5,-0.3 -1,-0.2 0.965 109.4 44.2 -64.1 -49.5 12.4 -6.6 -6.7 68 68 A E H 3<5S+ 0 0 139 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.899 121.8 40.1 -62.8 -37.1 9.4 -8.7 -7.7 69 69 A A H 3<5S- 0 0 37 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.521 102.7-138.7 -88.7 -3.7 7.4 -5.4 -8.2 70 70 A E T <<5 - 0 0 139 -4,-0.8 2,-0.3 -3,-0.6 -3,-0.2 0.935 29.9-173.5 47.0 52.6 10.4 -3.8 -9.9 71 71 A V < + 0 0 10 -5,-1.7 -1,-0.2 1,-0.1 3,-0.1 -0.611 20.2 166.6 -79.1 132.7 9.7 -0.5 -8.0 72 72 A K + 0 0 144 -2,-0.3 40,-0.4 1,-0.2 2,-0.3 0.277 62.6 43.9-127.7 6.7 12.1 2.4 -9.2 73 73 A A S S- 0 0 19 38,-0.1 -1,-0.2 40,-0.1 40,-0.2 -0.976 82.4-106.3-152.7 137.8 10.3 5.4 -7.6 74 74 A T B S+e 113 0B 1 38,-1.4 40,-0.9 -2,-0.3 18,-0.2 -0.929 91.9 35.1-122.0 149.9 8.6 6.1 -4.2 75 75 A P S S+ 0 0 0 0, 0.0 16,-1.1 0, 0.0 2,-0.6 0.500 75.8 178.2 -76.6 148.1 6.0 6.3 -3.1 76 76 A T E -CD 27 90A 17 -49,-0.6 -49,-1.6 14,-0.2 2,-0.6 -0.948 15.2-154.7-117.6 115.8 4.6 3.6 -5.4 77 77 A F E -CD 26 89A 0 12,-1.9 12,-2.9 -2,-0.6 2,-0.4 -0.787 15.7-178.3 -93.0 121.7 0.9 2.8 -4.9 78 78 A Q E -CD 25 88A 6 -53,-1.3 -53,-2.3 -2,-0.6 2,-0.5 -0.946 14.1-148.5-119.8 137.9 0.1 -0.8 -6.1 79 79 A F E +CD 24 87A 0 8,-2.5 7,-1.9 -2,-0.4 8,-1.0 -0.918 19.0 175.1-111.4 127.8 -3.4 -2.3 -5.9 80 80 A F E -CD 23 85A 20 -57,-2.8 -57,-0.8 -2,-0.5 2,-0.3 -0.891 8.1-175.8-126.3 157.5 -4.0 -6.0 -5.4 81 81 A K E > S- D 0 84A 36 3,-2.6 3,-2.3 -2,-0.3 -59,-0.1 -0.918 74.5 -10.0-155.5 123.8 -7.2 -8.0 -4.9 82 82 A K T 3 S- 0 0 122 -63,-0.4 3,-0.1 -61,-0.4 -66,-0.1 0.823 130.6 -55.4 56.4 28.4 -7.4 -11.8 -4.2 83 83 A G T 3 S+ 0 0 45 1,-0.3 2,-0.4 -68,-0.1 -1,-0.3 0.599 119.3 113.0 81.9 8.0 -3.7 -12.0 -4.9 84 84 A Q E < -D 81 0A 125 -3,-2.3 -3,-2.6 -69,-0.1 2,-0.3 -0.885 67.7-122.2-115.3 146.5 -4.2 -10.4 -8.3 85 85 A K E +D 80 0A 121 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.640 32.1 166.8 -85.5 140.8 -3.0 -6.9 -9.6 86 86 A V E - 0 0 66 -7,-1.9 2,-0.3 1,-0.4 -6,-0.1 0.542 62.1 -21.8-126.9 -20.3 -5.7 -4.5 -10.8 87 87 A G E -D 79 0A 22 -8,-1.0 -8,-2.5 17,-0.0 -1,-0.4 -0.989 51.8-169.5-176.0 174.1 -4.0 -1.1 -11.0 88 88 A E E +D 78 0A 114 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.947 5.5 173.6-174.2 153.7 -1.0 1.0 -9.8 89 89 A F E -D 77 0A 29 -12,-2.9 -12,-1.9 -2,-0.3 2,-0.1 -0.879 9.8-161.3-169.9 135.2 0.4 4.5 -9.8 90 90 A S E +D 76 0A 50 -2,-0.3 -14,-0.2 -14,-0.2 -16,-0.1 -0.353 43.5 91.9-106.6-169.2 3.3 6.4 -8.1 91 91 A G S S- 0 0 20 -16,-1.1 2,-1.3 -2,-0.1 24,-0.2 0.402 91.5 -71.2 91.9 129.2 3.9 10.1 -7.6 92 92 A A S S+ 0 0 38 22,-1.3 2,-0.2 23,-0.4 3,-0.1 -0.274 79.9 138.1 -53.9 91.9 2.9 12.1 -4.4 93 93 A N > + 0 0 62 -2,-1.3 4,-1.1 -4,-0.1 3,-0.4 -0.573 14.1 160.5-140.0 74.4 -0.8 12.0 -5.1 94 94 A K H > S+ 0 0 53 1,-0.2 4,-0.7 2,-0.2 3,-0.2 0.855 78.1 58.6 -65.2 -32.6 -2.7 11.3 -1.8 95 95 A E H >> S+ 0 0 161 1,-0.2 4,-1.2 2,-0.2 3,-0.7 0.858 99.4 58.6 -67.1 -30.7 -5.9 12.7 -3.3 96 96 A K H 3> S+ 0 0 88 -3,-0.4 4,-3.3 1,-0.2 5,-0.4 0.875 90.0 70.6 -67.4 -33.5 -5.8 10.1 -6.1 97 97 A L H 3X S+ 0 0 0 -4,-1.1 4,-2.2 -3,-0.2 5,-0.3 0.887 99.3 51.4 -50.8 -35.4 -5.8 7.3 -3.5 98 98 A E H S- 0 0 2 -2,-1.0 3,-1.4 -24,-0.2 2,-1.0 0.421 92.6 -29.7 -71.2-136.8 7.2 12.2 -3.2 116 10 B P T 3 S+ 0 0 71 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.139 122.1 96.1 -67.3 28.3 6.4 16.0 -2.8 117 11 B S T 3 S+ 0 0 80 -2,-1.0 -3,-0.1 -4,-0.2 -2,-0.1 0.798 74.4 55.3 -89.2 -31.0 9.9 16.4 -4.2 118 12 B H < 0 0 164 -3,-1.4 -3,-0.1 -4,-0.2 -4,-0.0 0.981 360.0 360.0 -65.3 -80.8 8.8 16.9 -7.9 119 13 B G 0 0 111 -4,-0.2 -1,-0.1 0, 0.0 -2,-0.0 0.364 360.0 360.0 71.4 360.0 6.3 19.9 -7.6