==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 01-OCT-93 1GRX . COMPND 2 MOLECULE: GLUTAREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.H.BUSHWELLER,M.BILLETER,L.A.HOLMGREN,K.WUTHRICH . 85 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5378.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 58 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 11.8 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 1.2 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 . 4 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 32.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 4.7 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 1 0 0 0 1 0 0 1 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 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 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 73 0, 0.0 31,-0.6 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 173.7 9.0 1.6 9.7 2 2 A Q E -a 32 0A 85 29,-0.2 63,-2.8 2,-0.0 64,-0.4 -0.904 360.0-157.0-155.5 125.5 7.6 3.6 6.7 3 3 A T E -aB 33 64A 2 29,-2.1 31,-1.4 -2,-0.3 2,-0.4 -0.726 4.1-164.1-100.3 148.6 4.5 2.9 4.5 4 4 A V E -aB 34 63A 36 59,-2.9 59,-2.3 -2,-0.3 2,-0.5 -0.992 8.4-150.7-129.1 138.5 4.0 4.2 0.9 5 5 A I E -aB 35 62A 0 29,-2.2 31,-2.8 -2,-0.4 2,-0.7 -0.966 12.8-156.1-110.2 121.2 0.6 4.2 -0.9 6 6 A F E -aB 36 61A 22 55,-2.8 55,-1.6 -2,-0.5 31,-0.2 -0.889 49.5 -44.6-101.7 115.8 0.9 3.9 -4.7 7 7 A G S S- 0 0 3 29,-2.5 2,-0.3 -2,-0.7 29,-0.1 -0.155 74.2 -80.6 68.7-160.7 -2.0 5.2 -6.8 8 8 A R - 0 0 121 1,-0.2 -1,-0.0 52,-0.1 7,-0.0 -1.000 19.2-169.3-150.0 145.3 -5.7 4.6 -6.2 9 9 A S - 0 0 32 -2,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.856 22.6-154.7 -85.6 -71.2 -8.6 2.2 -6.6 10 10 A G + 0 0 53 1,-0.4 3,-0.0 2,-0.1 -2,-0.0 -0.050 58.2 119.6 103.6 -22.6 -11.6 4.4 -5.8 11 11 A C > - 0 0 77 1,-0.1 4,-2.2 2,-0.0 -1,-0.4 -0.612 67.1-137.4 -73.7 126.6 -13.5 1.3 -4.8 12 12 A P H > S+ 0 0 110 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.898 99.1 58.8 -53.8 -43.9 -14.4 1.6 -1.0 13 13 A Y H 4 S+ 0 0 161 1,-0.2 3,-0.4 2,-0.2 4,-0.2 0.896 112.7 36.2 -53.3 -50.8 -13.4 -2.1 -0.3 14 14 A S H >4 S+ 0 0 14 -3,-0.4 3,-2.7 1,-0.2 4,-0.3 0.891 106.5 67.9 -71.7 -42.9 -9.8 -1.7 -1.5 15 15 A V H >X S+ 0 0 34 -4,-2.2 4,-2.1 1,-0.3 3,-1.2 0.754 78.3 83.3 -50.4 -29.0 -9.6 1.9 -0.1 16 16 A R H 3X S+ 0 0 96 -4,-1.4 4,-2.9 -3,-0.4 -1,-0.3 0.841 84.3 61.6 -38.7 -40.7 -9.8 0.2 3.4 17 17 A A H <> S+ 0 0 0 -3,-2.7 4,-2.5 -4,-0.2 -1,-0.3 0.901 105.0 42.9 -55.8 -48.3 -6.0 -0.3 2.8 18 18 A K H <> S+ 0 0 52 -3,-1.2 4,-2.8 -4,-0.3 5,-0.2 0.962 115.6 49.0 -65.3 -52.9 -5.3 3.4 2.7 19 19 A D H X S+ 0 0 72 -4,-2.1 4,-3.2 1,-0.2 5,-0.2 0.901 111.0 51.9 -50.8 -45.6 -7.6 4.1 5.6 20 20 A L H X S+ 0 0 42 -4,-2.9 4,-3.1 -5,-0.3 -1,-0.2 0.934 109.7 47.4 -59.0 -53.0 -5.9 1.3 7.5 21 21 A A H X S+ 0 0 0 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.933 115.2 46.3 -56.4 -47.5 -2.4 2.7 6.9 22 22 A E H >< S+ 0 0 87 -4,-2.8 3,-0.7 2,-0.2 -2,-0.2 0.969 114.1 46.7 -59.9 -53.5 -3.5 6.2 7.9 23 23 A K H >X S+ 0 0 94 -4,-3.2 3,-2.2 1,-0.3 4,-2.2 0.911 109.4 54.8 -57.7 -42.9 -5.3 5.0 11.0 24 24 A L H 3X S+ 0 0 18 -4,-3.1 4,-3.2 1,-0.3 -1,-0.3 0.857 100.2 61.0 -57.2 -34.0 -2.3 2.8 11.9 25 25 A S H << S+ 0 0 31 -4,-1.7 -1,-0.3 -3,-0.7 -2,-0.2 0.274 109.8 42.6 -81.3 9.0 -0.2 6.1 11.7 26 26 A N H <4 S+ 0 0 99 -3,-2.2 -2,-0.2 -5,-0.1 -1,-0.2 0.558 116.3 46.5-104.3 -38.4 -2.5 7.3 14.5 27 27 A E H < S+ 0 0 108 -4,-2.2 2,-0.2 -5,-0.1 -2,-0.2 0.912 116.8 44.5 -73.5 -46.8 -2.4 4.1 16.5 28 28 A R S < S- 0 0 86 -4,-3.2 2,-0.2 -5,-0.2 0, 0.0 -0.660 73.1-150.5 -92.8 158.7 1.3 3.6 16.3 29 29 A D S S+ 0 0 155 -2,-0.2 3,-0.1 3,-0.0 -4,-0.1 -0.626 79.8 48.3-135.1 63.4 3.8 6.5 16.8 30 30 A D S S+ 0 0 120 1,-0.3 2,-0.5 -2,-0.2 -5,-0.1 0.059 88.4 73.6-155.0 -58.7 6.8 5.8 14.7 31 31 A F - 0 0 6 -7,-0.1 -1,-0.3 -29,-0.1 2,-0.3 -0.566 57.1-167.3 -83.6 120.9 5.9 4.8 11.2 32 32 A Q E -a 2 0A 113 -31,-0.6 -29,-2.1 -2,-0.5 2,-0.3 -0.630 9.9-148.6 -83.6 159.0 4.7 7.5 8.9 33 33 A Y E -a 3 0A 41 -2,-0.3 2,-0.3 -31,-0.2 -29,-0.2 -0.816 7.0-157.5-110.8 168.7 3.0 6.6 5.7 34 34 A Q E -a 4 0A 112 -31,-1.4 -29,-2.2 -2,-0.3 2,-0.4 -0.984 9.7-139.3-137.5 145.8 3.2 8.6 2.5 35 35 A Y E -a 5 0A 52 -2,-0.3 2,-0.4 -31,-0.2 -29,-0.2 -0.834 19.1-164.6-102.3 144.8 0.8 8.6 -0.4 36 36 A V E -a 6 0A 22 -31,-2.8 -29,-2.5 -2,-0.4 2,-0.7 -0.990 13.3-134.2-134.0 132.1 2.2 8.8 -3.9 37 37 A D >> - 0 0 72 -2,-0.4 4,-2.4 -31,-0.2 3,-1.5 -0.830 6.6-161.2 -93.7 114.7 0.4 9.5 -7.2 38 38 A I H 3>>S+ 0 0 58 -2,-0.7 4,-1.7 1,-0.3 5,-1.1 0.767 98.1 62.2 -49.3 -29.3 1.1 7.3 -10.2 39 39 A R H 345S+ 0 0 224 3,-0.2 -1,-0.3 2,-0.2 -2,-0.0 0.775 109.6 37.8 -73.9 -26.5 -0.4 10.4 -12.1 40 40 A A H <45S+ 0 0 83 -3,-1.5 -2,-0.2 1,-0.0 -1,-0.1 0.935 125.5 35.1 -83.6 -59.4 2.4 12.6 -10.9 41 41 A E H <5S- 0 0 96 -4,-2.4 -3,-0.2 2,-0.0 -2,-0.2 0.806 107.1-126.2 -73.8 -25.1 5.3 10.3 -11.0 42 42 A G T <5 + 0 0 58 -4,-1.7 2,-0.4 -5,-0.4 -3,-0.2 0.972 45.5 161.5 79.8 73.9 4.0 8.6 -14.2 43 43 A I < - 0 0 36 -5,-1.1 -1,-0.2 4,-0.0 2,-0.2 -0.964 27.2-138.2-128.8 138.7 3.8 4.8 -13.4 44 44 A T > - 0 0 75 -2,-0.4 4,-2.8 1,-0.1 5,-0.1 -0.472 26.1-115.2 -91.3 164.5 1.8 2.2 -15.3 45 45 A K H > S+ 0 0 94 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.863 124.5 52.5 -62.2 -36.4 -0.2 -0.8 -13.9 46 46 A E H > S+ 0 0 128 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.959 108.0 48.7 -59.0 -57.2 2.5 -2.8 -15.8 47 47 A D H > S+ 0 0 49 1,-0.2 4,-3.2 2,-0.2 5,-0.4 0.944 109.9 53.3 -49.9 -53.8 5.3 -0.9 -14.0 48 48 A L H X S+ 0 0 3 -4,-2.8 4,-3.0 1,-0.2 -1,-0.2 0.895 112.4 42.1 -48.6 -52.9 3.6 -1.5 -10.7 49 49 A Q H X>S+ 0 0 49 -4,-2.1 5,-2.0 2,-0.2 4,-1.1 0.877 115.6 51.8 -66.8 -36.7 3.4 -5.2 -11.2 50 50 A Q H ><5S+ 0 0 118 -4,-2.9 3,-1.2 2,-0.2 -2,-0.2 0.993 116.7 37.4 -56.4 -63.1 7.0 -5.3 -12.7 51 51 A K H 3<5S+ 0 0 107 -4,-3.2 -2,-0.2 1,-0.3 -3,-0.2 0.888 112.9 57.8 -61.5 -44.2 8.5 -3.4 -9.7 52 52 A A H 3<5S- 0 0 16 -4,-3.0 -1,-0.3 -5,-0.4 -2,-0.2 0.743 111.7-126.0 -55.2 -29.5 6.2 -5.2 -7.2 53 53 A G T <<5S+ 0 0 64 -3,-1.2 -3,-0.2 -4,-1.1 -2,-0.1 0.645 78.4 59.5 90.4 19.8 7.7 -8.4 -8.7 54 54 A K S S-BC 3 67A 1 3,-2.4 3,-2.5 -2,-0.4 -61,-0.2 -0.994 80.0 -7.7-120.5 134.4 5.9 -1.1 3.7 65 65 A D T 3 S- 0 0 83 -63,-2.8 -1,-0.2 -2,-0.4 -62,-0.1 0.911 130.4 -57.9 43.0 56.0 9.7 -0.4 4.1 66 66 A Q T 3 S+ 0 0 184 -64,-0.4 2,-0.5 1,-0.2 -1,-0.3 0.512 113.3 122.8 58.3 9.8 10.1 -0.3 0.3 67 67 A Q E < -C 64 0A 104 -3,-2.5 -3,-2.4 0, 0.0 2,-0.3 -0.899 66.6-122.0-106.4 124.9 8.6 -3.9 0.1 68 68 A H E +C 63 0A 28 -2,-0.5 -5,-0.2 -5,-0.2 -7,-0.0 -0.488 31.5 176.5 -62.0 125.6 5.5 -4.5 -2.0 69 69 A I E - 0 0 17 -7,-1.9 2,-0.3 1,-0.3 -1,-0.2 0.885 30.6-130.5 -93.4 -55.4 2.7 -5.9 0.1 70 70 A G E -C 62 0A 1 -8,-0.8 -8,-1.0 -14,-0.0 -1,-0.3 -0.994 47.7 -25.8 129.9-145.2 -0.3 -6.2 -2.3 71 71 A G S > S- 0 0 6 -2,-0.3 4,-2.6 -10,-0.2 5,-0.2 -0.060 82.5 -65.8 -93.5-164.6 -3.8 -4.9 -1.6 72 72 A Y H > S+ 0 0 61 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.929 132.8 42.5 -47.2 -61.2 -5.9 -4.3 1.5 73 73 A T H > S+ 0 0 82 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.896 114.4 52.4 -66.2 -35.7 -6.2 -7.9 2.7 74 74 A D H > S+ 0 0 64 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.914 109.9 49.9 -56.6 -46.1 -2.5 -8.5 1.9 75 75 A F H X S+ 0 0 1 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.890 110.7 48.1 -67.2 -41.1 -1.7 -5.4 4.0 76 76 A A H X S+ 0 0 30 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.975 113.8 48.8 -55.5 -54.4 -3.8 -6.6 6.9 77 77 A A H X S+ 0 0 51 -4,-2.9 4,-2.5 2,-0.2 5,-0.2 0.873 111.1 48.8 -52.7 -44.6 -2.0 -10.0 6.5 78 78 A W H X S+ 0 0 21 -4,-2.8 4,-2.6 1,-0.2 5,-0.4 0.954 109.6 50.8 -68.8 -49.0 1.5 -8.4 6.4 79 79 A V H X>S+ 0 0 12 -4,-2.4 4,-2.3 2,-0.2 5,-2.1 0.841 112.7 51.8 -55.5 -34.2 0.8 -6.3 9.5 80 80 A K H <>S+ 0 0 88 -4,-2.2 5,-3.2 3,-0.2 -2,-0.2 0.992 111.6 40.0 -61.9 -73.8 -0.3 -9.6 11.1 81 81 A E H <5S+ 0 0 148 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.736 127.5 37.3 -55.5 -25.7 2.7 -11.8 10.3 82 82 A N H <5S- 0 0 80 -4,-2.6 -1,-0.2 -5,-0.2 -3,-0.2 0.897 139.2 -1.8 -86.4 -51.3 5.1 -8.8 11.1 83 83 A L T <5S+ 0 0 74 -4,-2.3 -3,-0.2 -5,-0.4 -4,-0.1 0.832 133.2 37.8-108.1 -71.1 3.3 -7.1 14.1 84 84 A D T < 0 0 97 -5,-2.1 -4,-0.2 1,-0.1 -3,-0.2 0.696 360.0 360.0 -68.6 -19.1 -0.1 -8.5 15.3 85 85 A A < 0 0 112 -5,-3.2 -5,-0.1 -6,-0.4 -1,-0.1 -0.328 360.0 360.0 108.1 360.0 1.2 -12.1 14.6