==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 17-DEC-90 4TRX . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.D.FORMAN-KAY,G.M.CLORE,A.M.GRONENBORN . 105 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6492.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 73 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 13.3 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 . 1 1.0 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 . 8 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 12.4 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 . 2 1.9 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 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 0 120 0, 0.0 53,-0.2 0, 0.0 42,-0.0 0.000 360.0 360.0 360.0 -43.8 -6.3 -1.5 10.2 2 2 A V - 0 0 24 41,-0.2 2,-0.4 51,-0.1 53,-0.2 -0.116 360.0-164.7 -49.3 148.7 -3.1 -0.4 8.4 3 3 A K E -a 55 0A 152 51,-1.0 53,-2.5 0, 0.0 2,-0.5 -0.993 15.9-134.3-143.9 134.7 -0.2 -2.9 8.8 4 4 A Q E -a 56 0A 85 -2,-0.4 53,-0.2 51,-0.2 51,-0.0 -0.742 24.5-133.9 -90.2 129.9 3.5 -2.6 8.2 5 5 A I - 0 0 12 51,-2.0 53,-0.1 -2,-0.5 3,-0.1 -0.029 14.9-166.5 -68.8-178.5 5.1 -5.5 6.4 6 6 A E - 0 0 138 1,-0.5 2,-0.2 56,-0.1 -1,-0.1 0.515 57.8 -22.1-138.3 -47.3 8.4 -7.0 7.5 7 7 A S S > S- 0 0 49 1,-0.1 4,-2.6 57,-0.1 -1,-0.5 -0.823 73.5 -79.1-152.9-168.6 9.9 -9.3 4.8 8 8 A K H > S+ 0 0 137 -2,-0.2 4,-1.7 2,-0.2 5,-0.2 0.972 124.1 54.2 -69.1 -53.9 9.0 -11.4 1.8 9 9 A T H > S+ 0 0 111 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.845 113.9 46.6 -48.7 -33.2 7.6 -14.3 3.6 10 10 A A H > S+ 0 0 23 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.967 101.1 60.3 -75.1 -55.6 5.4 -11.8 5.3 11 11 A F H X S+ 0 0 28 -4,-2.6 4,-1.1 1,-0.2 -1,-0.2 0.797 108.5 51.1 -43.3 -28.5 4.2 -9.9 2.3 12 12 A Q H X S+ 0 0 112 -4,-1.7 4,-0.8 2,-0.2 -1,-0.2 0.954 106.9 48.9 -76.3 -51.8 2.8 -13.2 1.2 13 13 A E H >X S+ 0 0 128 -4,-1.4 4,-1.7 1,-0.2 3,-1.5 0.916 106.2 58.3 -55.2 -45.1 0.9 -14.0 4.4 14 14 A A H >X S+ 0 0 31 -4,-2.4 4,-0.8 1,-0.3 3,-0.7 0.933 106.5 47.4 -52.4 -48.1 -0.7 -10.6 4.4 15 15 A L H 3< S+ 0 0 16 -4,-1.1 -1,-0.3 -5,-0.3 -2,-0.2 0.651 112.6 52.7 -68.8 -11.8 -2.2 -11.2 0.9 16 16 A D H << S+ 0 0 121 -3,-1.5 3,-0.3 -4,-0.8 -1,-0.2 0.673 111.3 43.4 -95.5 -19.9 -3.3 -14.6 2.3 17 17 A A H << S+ 0 0 92 -4,-1.7 -2,-0.2 -3,-0.7 -3,-0.1 0.421 98.4 74.1-102.9 -0.9 -5.1 -13.2 5.4 18 18 A A S >< S- 0 0 8 -4,-0.8 3,-0.9 1,-0.3 2,-0.2 0.259 83.9-153.4 -94.7 13.1 -6.7 -10.3 3.5 19 19 A G T 3 - 0 0 43 -3,-0.3 -1,-0.3 1,-0.2 63,-0.2 -0.313 57.1 -53.3 53.4-112.3 -9.2 -12.7 1.8 20 20 A D T 3 S+ 0 0 87 -2,-0.2 -1,-0.2 -3,-0.1 3,-0.1 0.368 96.1 125.8-138.0 -4.0 -10.1 -10.9 -1.4 21 21 A K S < S- 0 0 97 -3,-0.9 61,-0.2 1,-0.2 31,-0.1 -0.163 82.3 -66.3 -56.1 155.3 -11.2 -7.4 -0.2 22 22 A L - 0 0 10 83,-0.2 31,-2.5 1,-0.1 2,-0.5 -0.120 52.9-162.0 -43.7 134.3 -9.3 -4.6 -1.9 23 23 A V E -bC 53 80A 3 57,-1.4 57,-3.0 29,-0.1 2,-0.6 -0.831 10.2-178.9-126.5 94.3 -5.6 -4.7 -0.8 24 24 A V E -bC 54 79A 0 29,-1.7 31,-1.8 -2,-0.5 2,-0.3 -0.823 9.1-159.1 -99.3 122.0 -3.9 -1.4 -1.5 25 25 A V E -bC 55 78A 0 53,-2.7 53,-2.0 -2,-0.6 2,-0.6 -0.684 8.7-149.0 -97.7 151.1 -0.2 -1.1 -0.6 26 26 A D E -bC 56 77A 12 29,-1.1 31,-1.6 -2,-0.3 2,-1.2 -0.788 10.5-166.6-120.3 87.7 1.7 2.1 0.1 27 27 A F E +bC 57 76A 0 49,-2.2 49,-2.6 -2,-0.6 2,-0.3 -0.603 39.3 122.0 -77.0 100.0 5.4 1.7 -1.0 28 28 A S E -b 58 0A 3 29,-1.9 31,-1.4 -2,-1.2 2,-0.4 -0.905 64.4 -87.9-148.4 175.5 7.1 4.7 0.6 29 29 A A - 0 0 2 -2,-0.3 7,-0.2 29,-0.2 29,-0.1 -0.754 21.7-164.9 -93.9 136.1 9.9 5.6 2.9 30 30 A T S S+ 0 0 46 -2,-0.4 -1,-0.1 5,-0.1 6,-0.1 0.808 90.5 50.4 -86.8 -31.4 9.2 5.8 6.7 31 31 A W S S+ 0 0 168 4,-0.0 -1,-0.1 5,-0.0 -2,-0.0 0.944 95.6 81.6 -71.3 -47.9 12.4 7.6 7.5 32 32 A C S > S- 0 0 20 1,-0.1 4,-0.7 2,-0.1 -4,-0.0 -0.048 73.5-142.5 -52.6 162.1 12.0 10.3 4.8 33 33 A G H > S+ 0 0 45 2,-0.2 4,-0.8 3,-0.1 3,-0.1 0.912 93.7 46.3 -93.3 -67.7 9.7 13.2 5.7 34 34 A P H 4 S+ 0 0 100 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.737 113.6 56.9 -49.3 -23.0 7.8 14.2 2.5 35 35 A C H >4 S+ 0 0 15 1,-0.2 3,-1.3 2,-0.2 -2,-0.2 0.974 113.0 34.5 -75.0 -57.1 7.2 10.5 2.1 36 36 A K H >< S+ 0 0 93 -4,-0.7 3,-0.8 1,-0.3 -1,-0.2 0.343 100.1 86.3 -78.8 9.9 5.5 9.8 5.5 37 37 A M T 3< S+ 0 0 139 -4,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.713 82.1 59.0 -79.4 -19.5 4.0 13.3 5.1 38 38 A I T <> S+ 0 0 20 -3,-1.3 4,-1.4 -4,-0.3 -1,-0.2 -0.044 79.1 100.2 -96.1 31.1 1.2 11.7 3.1 39 39 A K H <>> + 0 0 92 -3,-0.8 4,-3.1 2,-0.2 5,-0.8 0.903 68.2 60.7 -84.2 -44.2 0.3 9.5 6.1 40 40 A P H 45S+ 0 0 85 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.552 112.5 45.6 -62.5 -2.0 -2.7 11.5 7.5 41 41 A F H 45S+ 0 0 103 -3,-0.2 -2,-0.2 3,-0.1 4,-0.1 0.810 123.2 26.9-105.8 -49.9 -4.2 10.7 4.1 42 42 A F H <5S+ 0 0 0 -4,-1.4 3,-0.4 1,-0.1 -3,-0.2 0.780 127.4 46.4 -85.0 -27.6 -3.5 7.0 3.5 43 43 A H T ><5S+ 0 0 75 -4,-3.1 3,-1.3 -5,-0.2 -41,-0.2 0.747 101.5 65.1 -85.4 -24.5 -3.3 6.1 7.2 44 44 A S T >> + 0 0 21 -3,-0.4 4,-1.2 1,-0.2 -1,-0.2 0.637 69.7 86.9 -84.6 -12.9 -8.5 5.6 5.9 46 46 A S H <4 S+ 0 0 25 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.1 0.801 100.7 34.9 -56.2 -25.8 -8.0 2.8 8.5 47 47 A E H <4 S+ 0 0 170 -3,-0.6 -1,-0.2 -4,-0.2 -2,-0.2 0.875 118.4 48.4 -94.7 -48.0 -11.2 4.2 10.1 48 48 A K H < S+ 0 0 130 -4,-0.9 2,-1.1 1,-0.2 -2,-0.1 0.991 116.8 39.3 -56.1 -70.5 -13.2 5.4 7.1 49 49 A Y < + 0 0 66 -4,-1.2 -1,-0.2 1,-0.2 -4,-0.0 -0.696 64.5 163.7 -84.7 101.5 -12.9 2.2 5.0 50 50 A S S S+ 0 0 86 -2,-1.1 -1,-0.2 -3,-0.2 -2,-0.1 0.497 74.4 54.7 -95.0 -4.0 -13.2 -0.6 7.6 51 51 A N S S+ 0 0 102 -3,-0.1 2,-0.2 2,-0.1 -1,-0.1 0.654 95.9 76.5-100.3 -19.9 -13.9 -3.3 4.9 52 52 A V S S- 0 0 11 -7,-0.2 2,-0.4 -31,-0.1 -29,-0.1 -0.576 77.8-127.4 -90.8 156.0 -10.7 -2.5 2.8 53 53 A I E - b 0 23A 36 -31,-2.5 -29,-1.7 -2,-0.2 2,-0.4 -0.835 21.4-166.0-104.6 141.3 -7.2 -3.7 3.7 54 54 A F E - b 0 24A 1 -2,-0.4 -51,-1.0 -53,-0.2 2,-0.3 -0.986 5.9-177.9-129.8 133.8 -4.3 -1.3 3.9 55 55 A L E -ab 3 25A 4 -31,-1.8 -29,-1.1 -2,-0.4 2,-0.4 -0.897 11.2-153.0-127.0 158.1 -0.6 -2.2 4.1 56 56 A E E -ab 4 26A 23 -53,-2.5 -51,-2.0 -2,-0.3 2,-0.4 -0.995 7.1-165.8-134.1 130.5 2.6 -0.0 4.4 57 57 A V E - b 0 27A 1 -31,-1.6 -29,-1.9 -2,-0.4 2,-0.7 -0.950 13.1-143.3-119.7 134.5 6.1 -0.9 3.2 58 58 A D E > - b 0 28A 10 -2,-0.4 4,-1.6 -31,-0.1 2,-1.1 -0.834 6.2-149.8 -96.8 117.1 9.3 0.9 4.1 59 59 A V T 4 S+ 0 0 28 -31,-1.4 -30,-0.1 -2,-0.7 -1,-0.1 0.024 94.1 53.9 -74.0 35.3 11.8 1.1 1.2 60 60 A D T 4 S+ 0 0 87 -2,-1.1 -1,-0.2 -32,-0.2 3,-0.2 0.571 116.8 24.9-132.7 -45.7 14.6 1.0 3.9 61 61 A D T 4 S+ 0 0 112 -3,-0.3 -2,-0.2 1,-0.1 3,-0.1 0.432 133.0 38.6-103.6 -1.8 14.1 -2.1 6.1 62 62 A C >X + 0 0 0 -4,-1.6 3,-2.6 1,-0.1 4,-1.6 -0.031 64.1 137.9-136.2 31.3 12.1 -4.0 3.4 63 63 A Q H 3> + 0 0 109 1,-0.3 4,-2.4 2,-0.2 5,-0.1 0.686 67.7 73.9 -53.4 -13.1 14.0 -3.1 0.2 64 64 A D H 34 S+ 0 0 71 1,-0.2 -1,-0.3 2,-0.2 -57,-0.1 0.858 102.7 36.4 -69.9 -33.7 13.5 -6.8 -0.5 65 65 A V H <> S+ 0 0 5 -3,-2.6 4,-0.9 -7,-0.2 3,-0.3 0.796 117.2 52.0 -87.6 -31.9 9.9 -6.3 -1.2 66 66 A A H >X>S+ 0 0 7 -4,-1.6 5,-1.3 1,-0.2 3,-0.9 0.929 107.9 50.7 -70.0 -44.0 10.3 -2.9 -2.9 67 67 A S H 3<5S+ 0 0 87 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.589 103.9 63.5 -69.7 -6.9 13.0 -4.2 -5.2 68 68 A E H 345S+ 0 0 134 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.787 103.8 43.8 -86.3 -29.7 10.5 -7.0 -6.0 69 69 A C H <<5S- 0 0 24 -4,-0.9 -2,-0.2 -3,-0.9 -1,-0.2 0.446 106.2-130.5 -91.7 -1.1 7.9 -4.5 -7.5 70 70 A E T <5 - 0 0 163 -4,-0.5 -3,-0.2 -5,-0.1 -4,-0.1 0.919 34.7-167.0 53.2 46.3 10.7 -2.8 -9.3 71 71 A V < - 0 0 37 -5,-1.3 3,-0.1 1,-0.1 -1,-0.1 -0.086 18.4-171.5 -57.3 166.0 9.5 0.6 -8.0 72 72 A K + 0 0 188 1,-0.3 2,-0.2 0, 0.0 -1,-0.1 0.300 66.9 15.8-143.2 3.9 11.0 3.7 -9.7 73 73 A C S S- 0 0 70 18,-0.0 -1,-0.3 0, 0.0 18,-0.2 -0.700 83.8 -94.9 179.6 124.4 9.8 6.6 -7.6 74 74 A T S S+ 0 0 69 -2,-0.2 -46,-0.1 -3,-0.1 18,-0.1 -0.699 95.2 44.5 -97.1 151.2 8.3 6.9 -4.1 75 75 A P S S+ 0 0 11 0, 0.0 16,-1.9 0, 0.0 2,-0.5 0.575 74.9 175.8 -77.1 155.1 5.6 7.1 -2.9 76 76 A T E -CD 27 90A 5 -49,-2.6 -49,-2.2 14,-0.2 2,-0.4 -0.947 16.3-154.7-130.4 113.7 4.2 4.2 -5.1 77 77 A F E -CD 26 89A 2 12,-1.5 12,-2.0 -2,-0.5 2,-0.4 -0.719 14.4-173.0 -89.2 131.9 0.7 2.9 -4.6 78 78 A Q E -CD 25 88A 0 -53,-2.0 -53,-2.7 -2,-0.4 2,-0.5 -0.941 14.5-144.8-125.1 147.8 -0.0 -0.7 -5.6 79 79 A F E -CD 24 87A 0 8,-3.2 7,-1.9 -2,-0.4 8,-1.1 -0.941 19.0-178.7-114.5 125.3 -3.3 -2.6 -5.8 80 80 A F E +CD 23 85A 18 -57,-3.0 -57,-1.4 -2,-0.5 2,-0.3 -0.931 4.7 178.9-123.8 147.0 -3.4 -6.3 -5.0 81 81 A K E > S- D 0 84A 67 3,-1.7 3,-1.2 -2,-0.4 -61,-0.1 -0.966 73.3 -12.4-148.4 128.8 -6.3 -8.8 -5.1 82 82 A K T 3 S- 0 0 147 -2,-0.3 3,-0.1 1,-0.3 -62,-0.1 0.635 131.7 -55.0 57.9 8.0 -6.5 -12.5 -4.3 83 83 A G T 3 S+ 0 0 39 1,-0.3 2,-0.4 -63,-0.1 -1,-0.3 0.758 117.2 109.3 95.4 29.3 -2.7 -12.1 -4.5 84 84 A Q E < S-D 81 0A 132 -3,-1.2 -3,-1.7 -69,-0.1 -1,-0.3 -0.994 70.6-116.6-140.8 133.2 -2.5 -10.6 -8.0 85 85 A K E +D 80 0A 105 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.486 40.5 158.6 -68.8 129.4 -1.6 -7.1 -9.1 86 86 A V E + 0 0 78 -7,-1.9 2,-0.3 1,-0.4 -1,-0.2 0.522 63.6 21.8-125.2 -19.0 -4.5 -5.4 -10.8 87 87 A G E +D 79 0A 16 -8,-1.1 -8,-3.2 2,-0.0 -1,-0.4 -0.997 55.4 171.9-150.6 151.8 -3.7 -1.7 -10.4 88 88 A E E +D 78 0A 87 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.833 5.7 160.9-165.1 123.3 -0.6 0.5 -9.8 89 89 A F E -D 77 0A 43 -12,-2.0 -12,-1.5 -2,-0.3 2,-0.2 -0.978 15.9-160.6-147.7 131.8 -0.0 4.2 -9.9 90 90 A S E +D 76 0A 57 -2,-0.3 -14,-0.2 -14,-0.2 2,-0.1 -0.666 36.8 94.0-109.5 166.4 2.8 6.3 -8.4 91 91 A G S S- 0 0 30 -16,-1.9 2,-1.1 -18,-0.2 -14,-0.1 -0.366 82.5 -83.0 129.6 150.3 3.0 10.0 -7.5 92 92 A A S S+ 0 0 68 -18,-0.1 2,-0.8 -2,-0.1 -16,-0.1 0.034 85.6 127.2 -73.1 34.6 2.5 12.3 -4.5 93 93 A N + 0 0 74 -2,-1.1 4,-0.3 1,-0.2 -55,-0.0 -0.827 23.8 161.9 -97.3 111.1 -1.2 12.3 -5.4 94 94 A K S >> S+ 0 0 68 -2,-0.8 3,-1.3 2,-0.2 4,-0.8 0.813 71.3 64.3 -95.5 -36.3 -3.4 11.2 -2.4 95 95 A E H 3> S+ 0 0 149 1,-0.3 4,-0.8 2,-0.2 -1,-0.1 0.670 97.5 62.8 -61.4 -12.0 -6.7 12.5 -3.7 96 96 A K H 3> S+ 0 0 109 2,-0.2 4,-2.9 1,-0.1 -1,-0.3 0.823 87.7 69.5 -81.9 -31.8 -6.3 9.9 -6.4 97 97 A L H <> S+ 0 0 4 -3,-1.3 4,-3.2 -4,-0.3 5,-0.3 0.958 97.1 51.4 -49.3 -59.3 -6.3 7.0 -3.9 98 98 A E H >X S+ 0 0 107 -4,-0.8 4,-2.1 1,-0.2 3,-0.7 0.941 114.2 40.2 -43.2 -73.4 -10.0 7.5 -3.2 99 99 A A H 3X S+ 0 0 59 -4,-0.8 4,-0.6 1,-0.3 -1,-0.2 0.893 114.5 55.6 -45.6 -45.3 -11.3 7.5 -6.7 100 100 A T H >X S+ 0 0 19 -4,-2.9 3,-1.7 1,-0.2 4,-1.1 0.923 104.7 51.8 -56.9 -44.1 -8.8 4.7 -7.5 101 101 A I H