==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 18-NOV-10 2L6D . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: DESULFOVIBRIO VULGARIS; . AUTHOR E.B.GARCIN,O.BORNET,C.SEBBAN-KREUZER,F.GUERLESQUIN . 104 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6043.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 75 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 8.7 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 . 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 . 9 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 15.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 25.0 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+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 1 0 0 1 0 1 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 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 1 A M 0 0 244 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 143.1 -9.3 15.6 -1.4 2 2 A S - 0 0 21 2,-0.1 37,-0.1 40,-0.0 36,-0.0 -0.976 360.0-112.4-158.8 162.3 -6.0 13.7 -0.6 3 3 A A S S+ 0 0 77 -2,-0.3 2,-0.6 35,-0.1 50,-0.1 0.449 93.4 88.7 -77.5 -2.4 -2.7 12.7 -2.3 4 4 A I + 0 0 3 34,-0.1 2,-0.3 50,-0.1 50,-0.2 -0.903 58.1 169.4-108.1 112.2 -3.7 9.0 -2.3 5 5 A R - 0 0 139 -2,-0.6 50,-2.6 48,-0.3 2,-0.5 -0.923 40.0-100.0-128.9 150.1 -5.6 8.0 -5.5 6 6 A D B -a 55 0A 75 -2,-0.3 2,-0.5 48,-0.2 50,-0.2 -0.558 38.8-176.4 -67.5 116.0 -6.8 4.8 -7.2 7 7 A I + 0 0 64 48,-2.9 47,-0.0 -2,-0.5 -1,-0.0 -0.947 26.9 146.6-118.6 112.9 -4.5 3.8 -10.0 8 8 A T + 0 0 49 -2,-0.5 3,-0.3 48,-0.1 -1,-0.1 0.536 62.8 82.2-101.6 -18.3 -5.4 0.7 -12.2 9 9 A T S S+ 0 0 132 1,-0.3 2,-0.3 0, 0.0 -2,-0.0 0.785 111.9 10.5 -69.5 -29.8 -3.8 2.2 -15.4 10 10 A E S S+ 0 0 122 5,-0.0 -1,-0.3 4,-0.0 2,-0.3 -0.909 91.5 125.3-144.0 124.7 -0.3 1.1 -14.3 11 11 A A + 0 0 21 -2,-0.3 3,-0.4 -3,-0.3 4,-0.1 -0.963 39.7 36.9-166.4 160.7 0.0 -1.3 -11.3 12 12 A G S >> S- 0 0 1 -2,-0.3 4,-2.3 1,-0.2 3,-1.7 -0.224 108.1 -26.5 78.5-170.1 1.6 -4.7 -10.4 13 13 A M H 3> S+ 0 0 99 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.774 133.0 57.3 -50.0 -37.0 4.9 -6.3 -11.5 14 14 A A H 34 S+ 0 0 86 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.776 114.6 38.4 -72.5 -24.8 5.0 -4.4 -14.9 15 15 A H H X> S+ 0 0 47 -3,-1.7 3,-1.4 -4,-0.1 4,-0.5 0.797 112.6 57.8 -85.7 -32.6 4.9 -1.0 -13.0 16 16 A F H >< S+ 0 0 15 -4,-2.3 3,-1.0 1,-0.3 -2,-0.2 0.860 95.4 65.1 -67.9 -31.0 7.2 -2.3 -10.2 17 17 A E T 3< S+ 0 0 153 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.1 0.641 105.5 45.6 -64.2 -15.9 9.9 -3.1 -12.8 18 18 A G T <4 S+ 0 0 72 -3,-1.4 -1,-0.2 -5,-0.1 2,-0.2 0.566 99.8 85.2-100.3 -15.5 10.1 0.7 -13.5 19 19 A L << - 0 0 26 -3,-1.0 3,-0.1 -4,-0.5 61,-0.0 -0.602 48.6-167.0-102.9 153.8 10.2 2.0 -9.8 20 20 A S S S+ 0 0 100 1,-0.3 61,-2.6 -2,-0.2 2,-0.3 0.787 84.0 3.5 -99.1 -37.7 12.9 2.6 -7.2 21 21 A D E S+B 80 0A 57 59,-0.2 31,-1.6 60,-0.1 2,-0.3 -0.878 80.3 143.2-159.9 111.0 10.8 3.2 -4.0 22 22 A A E -Bc 79 52A 3 57,-2.8 57,-2.6 -2,-0.3 2,-0.3 -0.963 32.6-145.0-152.0 164.1 6.9 3.0 -3.8 23 23 A I E -Bc 78 53A 0 29,-2.8 31,-1.9 -2,-0.3 2,-0.4 -0.997 12.4-167.8-139.1 131.1 3.8 2.0 -1.7 24 24 A V E -Bc 77 54A 5 53,-2.9 53,-2.8 -2,-0.3 2,-0.6 -0.985 8.3-154.2-124.0 131.0 0.5 0.5 -3.0 25 25 A F E -Bc 76 55A 0 29,-1.9 31,-2.5 -2,-0.4 2,-1.7 -0.912 8.4-149.7-105.3 113.5 -2.7 0.1 -1.0 26 26 A F E +Bc 75 56A 2 49,-2.8 49,-0.9 -2,-0.6 31,-0.2 -0.556 32.7 172.6 -82.1 75.6 -5.1 -2.7 -2.2 27 27 A H E - c 0 57A 18 -2,-1.7 31,-2.5 29,-0.6 32,-0.3 -0.340 22.2-134.6 -77.2 166.7 -8.4 -1.1 -1.1 28 28 A K - 0 0 28 3,-0.2 7,-0.1 29,-0.2 6,-0.1 -0.862 8.9-131.4-122.4 160.4 -12.0 -2.4 -1.9 29 29 A N S S+ 0 0 83 -2,-0.3 -1,-0.1 5,-0.1 6,-0.1 0.959 95.8 33.3 -74.4 -56.4 -15.2 -0.6 -3.1 30 30 A L S S+ 0 0 129 4,-0.0 -1,-0.1 2,-0.0 -2,-0.0 0.990 94.7 84.7 -70.3 -65.0 -18.0 -1.8 -0.7 31 31 A C >> - 0 0 24 1,-0.1 3,-0.5 3,-0.0 4,-0.5 -0.117 63.2-149.9 -51.2 122.0 -16.4 -2.3 2.7 32 32 A P T 34 S+ 0 0 94 0, 0.0 4,-0.4 0, 0.0 3,-0.3 0.707 87.4 76.0 -61.0 -23.1 -16.1 0.9 4.9 33 33 A H T >4 S+ 0 0 134 1,-0.2 3,-1.1 2,-0.2 4,-0.5 0.905 90.3 51.2 -62.1 -45.0 -12.9 -0.5 6.6 34 34 A C T X> S+ 0 0 2 -3,-0.5 3,-0.8 1,-0.2 4,-0.7 0.820 94.7 72.8 -62.2 -34.6 -10.5 0.2 3.7 35 35 A K H 3X S+ 0 0 86 -4,-0.5 4,-0.5 -3,-0.3 -1,-0.2 0.703 89.3 60.1 -60.5 -25.2 -11.5 3.9 3.3 36 36 A N H X> S+ 0 0 94 -3,-1.1 4,-1.2 -4,-0.4 3,-1.1 0.893 92.7 63.6 -70.9 -41.1 -9.7 4.9 6.5 37 37 A M H <> S+ 0 0 0 -3,-0.8 4,-2.7 -4,-0.5 5,-0.2 0.803 93.3 63.6 -62.7 -29.3 -6.2 3.9 5.4 38 38 A E H 3X S+ 0 0 26 -4,-0.7 4,-2.1 2,-0.2 -1,-0.3 0.898 103.0 48.3 -56.9 -43.1 -6.2 6.4 2.6 39 39 A K H < S+ 0 0 19 -4,-2.2 3,-1.9 1,-0.2 -2,-0.2 0.801 96.9 74.3 -82.7 -27.8 3.1 10.9 2.5 46 46 A A H 3< S+ 0 0 81 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.1 0.785 105.6 37.4 -55.9 -32.8 2.8 14.7 3.2 47 47 A R T 3< S+ 0 0 117 -4,-0.5 -1,-0.3 -3,-0.3 -2,-0.2 0.215 114.3 59.3-103.4 10.7 6.1 14.6 5.1 48 48 A A X + 0 0 3 -3,-1.9 3,-1.3 3,-0.1 -1,-0.2 -0.592 55.4 167.2-138.2 73.3 7.9 12.1 2.8 49 49 A P T 3 + 0 0 120 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.687 68.8 68.5 -60.6 -22.6 8.0 13.5 -0.9 50 50 A Q T 3 S+ 0 0 118 2,-0.1 2,-0.4 -28,-0.0 -29,-0.1 0.486 84.7 78.8 -86.6 -4.6 10.5 10.9 -2.1 51 51 A V S < S- 0 0 13 -3,-1.3 2,-0.8 -6,-0.2 -29,-0.2 -0.900 75.6-134.5-105.2 132.1 8.1 7.8 -2.0 52 52 A A E - c 0 22A 62 -31,-1.6 -29,-2.8 -2,-0.4 2,-0.4 -0.762 30.4-175.8 -84.4 105.3 5.5 7.1 -4.6 53 53 A I E + c 0 23A 27 -2,-0.8 -48,-0.3 -31,-0.2 2,-0.3 -0.887 13.2 145.6-107.9 135.1 2.2 6.2 -2.7 54 54 A S E - c 0 24A 17 -31,-1.9 -29,-1.9 -2,-0.4 2,-0.3 -0.936 34.6-127.0-149.3 172.2 -1.1 5.1 -4.4 55 55 A S E -ac 6 25A 2 -50,-2.6 -48,-2.9 -2,-0.3 2,-0.3 -0.789 17.0-164.2-117.0 170.3 -4.2 2.9 -3.9 56 56 A V E - c 0 26A 0 -31,-2.5 2,-0.6 -2,-0.3 -29,-0.6 -0.932 28.1-112.2-157.1 128.5 -5.7 0.2 -6.3 57 57 A D E >> - c 0 27A 18 -2,-0.3 4,-1.9 -31,-0.2 3,-1.0 -0.520 20.2-156.8 -62.2 111.0 -9.1 -1.6 -6.3 58 58 A S T 34 S+ 0 0 3 -31,-2.5 -1,-0.2 -2,-0.6 7,-0.2 0.776 94.4 58.5 -61.3 -26.5 -8.4 -5.3 -5.5 59 59 A E T 34 S+ 0 0 91 -32,-0.3 -1,-0.2 1,-0.2 -31,-0.1 0.718 112.7 39.2 -78.4 -20.4 -11.7 -6.2 -7.2 60 60 A A T <4 S+ 0 0 44 -3,-1.0 -2,-0.2 1,-0.1 -1,-0.2 0.697 124.3 41.7 -90.1 -26.1 -10.3 -4.6 -10.5 61 61 A R >X + 0 0 63 -4,-1.9 4,-1.0 1,-0.1 3,-0.6 -0.378 67.5 133.2-117.6 48.2 -6.8 -6.0 -9.8 62 62 A P H 3> + 0 0 71 0, 0.0 4,-1.1 0, 0.0 -1,-0.1 0.697 63.8 69.4 -77.8 -17.1 -7.3 -9.7 -8.5 63 63 A E H 34 S+ 0 0 81 2,-0.2 4,-0.3 1,-0.2 -2,-0.1 0.788 100.7 48.4 -69.7 -26.8 -4.6 -11.2 -10.8 64 64 A L H X> S+ 0 0 9 -3,-0.6 3,-2.3 2,-0.2 4,-1.3 0.936 104.2 57.8 -74.8 -46.8 -1.9 -9.5 -8.8 65 65 A M H 3X>S+ 0 0 13 -4,-1.0 4,-1.8 1,-0.3 5,-1.5 0.788 97.7 64.3 -55.6 -28.7 -3.3 -10.6 -5.4 66 66 A K H 3<5S+ 0 0 150 -4,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.761 104.5 45.9 -60.2 -29.8 -2.9 -14.2 -6.6 67 67 A E H <45S+ 0 0 116 -3,-2.3 -2,-0.2 -4,-0.3 -1,-0.2 0.819 116.7 40.5 -91.3 -36.7 0.9 -13.7 -6.7 68 68 A L H <5S- 0 0 61 -4,-1.3 -2,-0.2 2,-0.1 -3,-0.1 0.664 113.0-115.3 -85.9 -19.3 1.4 -12.0 -3.3 69 69 A G T <5 + 0 0 63 -4,-1.8 -3,-0.2 -5,-0.3 2,-0.1 0.621 58.9 153.3 96.5 18.5 -1.1 -14.4 -1.6 70 70 A F < - 0 0 30 -5,-1.5 -1,-0.2 1,-0.1 -2,-0.1 -0.468 30.0-161.4 -79.4 151.5 -3.8 -11.8 -0.6 71 71 A E - 0 0 170 -2,-0.1 -1,-0.1 -5,-0.0 -2,-0.1 0.917 64.6 -57.0 -94.4 -72.5 -7.5 -12.8 -0.2 72 72 A R S S+ 0 0 111 -7,-0.0 -13,-0.1 -44,-0.0 -14,-0.1 0.096 94.5 125.2-159.3 16.0 -9.8 -9.7 -0.3 73 73 A V S S- 0 0 47 1,-0.1 2,-1.4 -15,-0.1 -47,-0.1 -0.511 73.6 -91.4-104.3 157.3 -8.4 -7.5 2.5 74 74 A P + 0 0 14 0, 0.0 16,-2.8 0, 0.0 2,-0.5 -0.520 58.1 179.7 -66.3 91.3 -7.0 -3.9 3.0 75 75 A T E -BD 26 89A 0 -2,-1.4 -49,-2.8 -49,-0.9 2,-0.5 -0.882 25.1-151.3-104.8 126.7 -3.3 -4.7 2.3 76 76 A L E -BD 25 88A 0 12,-2.5 12,-2.0 -2,-0.5 2,-0.4 -0.844 17.3-168.6 -87.7 126.1 -0.4 -2.3 2.3 77 77 A V E -BD 24 87A 1 -53,-2.8 -53,-2.9 -2,-0.5 2,-0.5 -0.980 6.2-156.2-121.9 125.3 2.4 -3.4 -0.1 78 78 A F E -BD 23 86A 1 8,-2.5 7,-2.3 -2,-0.4 8,-1.1 -0.912 6.5-161.5-109.6 121.3 5.8 -1.7 -0.0 79 79 A I E +BD 22 84A 1 -57,-2.6 -57,-2.8 -2,-0.5 2,-0.4 -0.904 10.6 178.2-109.0 120.7 8.0 -1.9 -3.2 80 80 A R E > S-BD 21 83A 41 3,-2.7 3,-2.3 -2,-0.5 -59,-0.2 -0.994 79.7 -10.7-118.5 126.2 11.8 -1.3 -3.1 81 81 A D T 3 S- 0 0 113 -61,-2.6 -61,-0.2 -2,-0.4 -60,-0.1 0.708 129.3 -59.5 60.8 19.7 13.8 -1.7 -6.4 82 82 A G T 3 S+ 0 0 12 1,-0.3 2,-0.4 -62,-0.1 -1,-0.3 0.449 117.5 113.8 85.0 2.4 10.6 -3.3 -7.9 83 83 A K E < S-D 80 0A 115 -3,-2.3 -3,-2.7 -67,-0.1 2,-0.7 -0.862 77.7-113.4-103.2 135.9 10.7 -6.0 -5.2 84 84 A V E +D 79 0A 71 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.598 41.6 170.8 -65.8 107.8 8.1 -6.4 -2.4 85 85 A A E + 0 0 56 -7,-2.3 2,-0.3 -2,-0.7 -1,-0.2 0.640 63.1 7.8 -95.5 -20.8 10.2 -5.6 0.7 86 86 A K E +D 78 0A 59 -8,-1.1 -8,-2.5 2,-0.0 -1,-0.3 -0.968 63.7 175.9-162.8 148.8 7.4 -5.4 3.3 87 87 A V E +D 77 0A 69 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.966 2.7 170.6-161.8 144.2 3.6 -6.2 3.4 88 88 A F E -D 76 0A 37 -12,-2.0 -12,-2.5 -2,-0.3 2,-0.4 -0.952 22.9-138.7-157.7 143.0 0.7 -6.3 5.9 89 89 A S E +D 75 0A 70 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.880 64.4 40.7-101.9 131.0 -3.2 -6.7 5.9 90 90 A G S S- 0 0 26 -16,-2.8 2,-0.3 -2,-0.4 -14,-0.1 -0.863 81.2 -65.1 132.9-166.8 -5.3 -4.4 8.2 91 91 A I + 0 0 82 -2,-0.3 2,-0.3 -16,-0.0 -2,-0.0 -0.922 40.9 169.1-120.1 146.1 -5.6 -0.8 9.5 92 92 A M - 0 0 50 -2,-0.3 -52,-0.1 -55,-0.0 -2,-0.0 -0.987 35.3 -98.4-150.2 163.2 -3.4 1.4 11.7 93 93 A N > - 0 0 73 -2,-0.3 4,-1.6 1,-0.1 3,-0.3 -0.329 38.0-111.8 -70.3 158.9 -3.0 5.0 12.9 94 94 A P H > S+ 0 0 52 0, 0.0 4,-0.5 0, 0.0 -1,-0.1 0.687 113.0 62.3 -72.8 -16.4 -0.4 7.3 11.2 95 95 A R H >4 S+ 0 0 208 2,-0.2 3,-0.6 1,-0.1 4,-0.4 0.936 110.0 38.4 -68.1 -47.5 1.9 7.4 14.4 96 96 A E H >> S+ 0 0 122 -3,-0.3 4,-1.3 1,-0.2 3,-0.9 0.797 102.8 70.4 -79.0 -27.1 2.6 3.7 14.3 97 97 A L H 3X S+ 0 0 1 -4,-1.6 4,-2.2 1,-0.2 -1,-0.2 0.759 89.6 65.9 -61.6 -23.0 2.8 3.5 10.4 98 98 A Q H S+ 0 0 63 -3,-0.9 4,-2.2 -4,-0.4 -2,-0.2 0.856 109.3 54.9 -70.8 -33.4 7.7 2.4 12.6 100 100 A L H X S+ 0 0 34 -4,-1.3 4,-0.8 2,-0.2 -2,-0.2 0.954 113.5 41.5 -62.5 -50.1 6.3 0.0 9.9 101 101 A Y H >< S+ 0 0 72 -4,-2.2 3,-0.9 1,-0.2 -2,-0.2 0.918 112.5 54.3 -62.0 -44.5 8.1 2.1 7.2 102 102 A A H 3< S+ 0 0 75 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.884 99.0 63.1 -60.7 -38.2 11.3 2.5 9.3 103 103 A S H 3< 0 0 83 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.822 360.0 360.0 -55.7 -32.9 11.5 -1.3 9.7 104 104 A I << 0 0 69 -3,-0.9 -1,-0.2 -4,-0.8 -2,-0.2 0.896 360.0 360.0 -62.2 360.0 12.0 -1.6 5.8