==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 11-MAR-12 2LQQ . COMPND 2 MOLECULE: PUTATIVE GLUTAREDOXIN RV3198.1/MT3292; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR L.BUTS,K.VAN LAER,J.MESSENS . 88 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5846.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 63 71.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 9.1 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 . 1 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 14 15.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 33.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.3 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 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 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 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 0 230 0, 0.0 2,-1.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 8.6 9.2 4.4 15.8 2 2 A V - 0 0 127 1,-0.1 2,-0.8 2,-0.0 0, 0.0 -0.648 360.0-144.7 -78.9 100.2 8.3 2.0 13.1 3 3 A T - 0 0 122 -2,-1.2 2,-1.1 1,-0.1 27,-0.2 -0.584 8.1-157.6 -73.9 105.9 7.8 4.4 10.2 4 4 A A + 0 0 39 -2,-0.8 27,-0.2 1,-0.2 28,-0.1 -0.765 15.6 175.9 -85.0 99.9 5.0 3.1 8.0 5 5 A A + 0 0 18 -2,-1.1 57,-0.8 25,-0.6 2,-0.5 0.439 56.9 80.4 -87.0 -0.9 5.8 4.8 4.7 6 6 A L E -aB 31 61A 0 24,-0.8 26,-3.4 55,-0.2 2,-0.7 -0.922 61.9-159.1-111.5 129.2 3.0 3.0 3.0 7 7 A T E -aB 32 60A 39 53,-3.4 53,-3.1 -2,-0.5 2,-0.5 -0.925 20.0-171.6-103.6 107.9 -0.6 4.0 3.2 8 8 A I E -aB 33 59A 3 24,-2.6 26,-2.3 -2,-0.7 2,-0.4 -0.871 18.4-134.9-107.3 133.1 -2.6 1.0 2.2 9 9 A Y + 0 0 5 49,-2.8 49,-0.3 -2,-0.5 2,-0.3 -0.727 35.8 165.7 -87.2 128.2 -6.2 1.1 1.6 10 10 A T - 0 0 10 24,-0.5 27,-0.4 -2,-0.4 2,-0.3 -0.936 18.9-173.8-140.3 163.9 -8.1 -1.8 3.3 11 11 A T - 0 0 24 -2,-0.3 25,-0.0 25,-0.1 6,-0.0 -0.922 40.9-114.9-146.1 166.5 -11.6 -2.9 4.2 12 12 A S S S+ 0 0 100 -2,-0.3 2,-1.9 1,-0.2 -1,-0.0 0.738 107.9 80.6 -74.8 -21.9 -13.0 -5.9 6.2 13 13 A W S S+ 0 0 187 -3,-0.0 2,-0.3 2,-0.0 -1,-0.2 -0.611 79.2 140.3 -81.9 80.5 -14.5 -6.7 2.8 14 14 A a + 0 0 55 -2,-1.9 -2,-0.1 1,-0.1 -4,-0.0 -0.803 23.1 130.2-132.9 164.7 -11.3 -8.3 1.7 15 15 A G S >> S+ 0 0 27 -2,-0.3 4,-1.0 0, 0.0 3,-0.8 -0.232 86.8 36.4-167.8 -81.3 -9.7 -11.1 -0.2 16 16 A Y H 3> S+ 0 0 112 1,-0.3 4,-1.3 2,-0.2 5,-0.2 0.801 114.8 60.3 -58.5 -31.8 -7.1 -10.1 -2.8 17 17 A a H 3> S+ 0 0 3 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.882 98.8 56.4 -64.5 -37.0 -6.0 -7.4 -0.4 18 18 A L H <> S+ 0 0 74 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.833 99.9 59.9 -68.0 -31.9 -5.1 -9.8 2.3 19 19 A R H X S+ 0 0 153 -4,-1.0 4,-2.1 2,-0.2 3,-0.2 0.974 112.2 37.0 -58.3 -56.1 -2.8 -11.7 -0.1 20 20 A L H X S+ 0 0 16 -4,-1.3 4,-2.9 1,-0.2 5,-0.2 0.879 113.8 58.0 -65.1 -39.0 -0.6 -8.6 -0.6 21 21 A K H X S+ 0 0 49 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.859 108.0 46.8 -61.0 -35.9 -1.0 -7.6 3.0 22 22 A T H X S+ 0 0 82 -4,-2.3 4,-2.6 -3,-0.2 5,-0.2 0.938 112.0 51.3 -70.5 -44.6 0.4 -11.0 4.1 23 23 A A H X S+ 0 0 30 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.906 110.8 46.8 -59.5 -46.3 3.3 -10.6 1.6 24 24 A L H <>S+ 0 0 0 -4,-2.9 5,-2.9 2,-0.2 -1,-0.2 0.890 112.2 49.8 -68.0 -37.5 4.3 -7.2 2.8 25 25 A T H ><5S+ 0 0 77 -4,-1.6 3,-1.6 -5,-0.2 -2,-0.2 0.923 112.1 47.8 -67.1 -40.9 4.1 -8.1 6.5 26 26 A A H 3<5S+ 0 0 81 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.777 108.1 56.4 -69.6 -25.4 6.3 -11.2 5.8 27 27 A N T 3<5S- 0 0 60 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.307 118.7-115.0 -88.3 6.9 8.7 -9.0 3.8 28 28 A R T < 5 + 0 0 208 -3,-1.6 2,-0.5 1,-0.2 -3,-0.2 0.722 62.4 155.7 65.3 29.1 9.0 -6.8 7.0 29 29 A I < - 0 0 7 -5,-2.9 2,-0.5 -6,-0.2 -1,-0.2 -0.742 37.2-140.3 -91.7 123.4 7.4 -3.9 5.2 30 30 A A + 0 0 27 -2,-0.5 -24,-0.8 -27,-0.2 -25,-0.6 -0.744 29.9 169.9 -87.4 126.3 5.7 -1.4 7.5 31 31 A Y E -a 6 0A 50 -2,-0.5 2,-0.5 -27,-0.2 -24,-0.2 -0.920 30.7-139.1-136.5 156.7 2.4 -0.1 6.3 32 32 A D E -a 7 0A 92 -26,-3.4 -24,-2.6 -2,-0.3 2,-0.3 -0.980 22.0-150.0-118.6 114.9 -0.4 2.0 7.6 33 33 A E E -a 8 0A 76 -2,-0.5 -24,-0.2 -26,-0.2 2,-0.2 -0.664 18.3-117.9 -91.1 144.8 -3.8 0.8 6.6 34 34 A V - 0 0 25 -26,-2.3 -24,-0.5 -2,-0.3 3,-0.3 -0.495 1.7-138.6 -89.5 152.9 -6.7 3.2 6.2 35 35 A D >> + 0 0 120 1,-0.2 4,-2.8 -2,-0.2 3,-2.6 0.231 57.9 132.5 -82.8 2.3 -10.0 3.4 8.1 36 36 A I T 34 + 0 0 19 1,-0.3 7,-0.2 2,-0.2 -1,-0.2 0.593 61.7 65.7 -41.6 -26.8 -12.0 4.2 4.8 37 37 A E T 34 S+ 0 0 92 -27,-0.4 -1,-0.3 -3,-0.3 -2,-0.1 0.919 124.7 15.3 -61.8 -41.6 -14.7 1.6 5.6 38 38 A H T <4 S+ 0 0 177 -3,-2.6 2,-1.0 1,-0.2 -2,-0.2 0.769 120.8 70.9-100.7 -37.0 -15.7 3.7 8.6 39 39 A N >X - 0 0 76 -4,-2.8 4,-1.0 1,-0.2 3,-0.7 -0.738 63.8-172.5 -90.9 99.8 -13.9 6.9 7.6 40 40 A R H 3> S+ 0 0 204 -2,-1.0 4,-1.9 1,-0.2 3,-0.3 0.836 74.1 63.3 -65.0 -38.4 -15.9 8.2 4.6 41 41 A A H 3> S+ 0 0 76 1,-0.3 4,-0.6 2,-0.2 -1,-0.2 0.795 108.4 42.5 -63.6 -29.1 -13.7 11.1 3.6 42 42 A A H <> S+ 0 0 19 -3,-0.7 4,-1.1 2,-0.2 -1,-0.3 0.742 107.3 62.2 -87.0 -23.4 -10.8 8.8 2.7 43 43 A A H X S+ 0 0 12 -4,-1.0 4,-1.2 -3,-0.3 3,-0.4 0.896 102.4 49.8 -68.7 -39.6 -13.2 6.3 1.0 44 44 A E H X S+ 0 0 100 -4,-1.9 4,-1.2 1,-0.2 -1,-0.2 0.847 105.0 59.2 -67.0 -32.3 -14.2 8.8 -1.6 45 45 A F H X S+ 0 0 87 -4,-0.6 4,-2.4 -5,-0.2 -1,-0.2 0.796 97.1 60.4 -67.6 -30.1 -10.5 9.5 -2.2 46 46 A V H X S+ 0 0 2 -4,-1.1 4,-2.4 -3,-0.4 5,-0.4 0.938 102.4 52.5 -62.4 -42.9 -10.0 5.9 -3.1 47 47 A G H X>S+ 0 0 11 -4,-1.2 5,-2.5 1,-0.2 4,-1.7 0.852 108.9 51.3 -60.5 -34.4 -12.4 6.4 -5.9 48 48 A S H <5S+ 0 0 86 -4,-1.2 -2,-0.2 3,-0.2 -1,-0.2 0.938 111.6 43.9 -68.5 -48.1 -10.4 9.3 -7.0 49 49 A V H <5S+ 0 0 37 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.788 120.2 40.8 -74.0 -27.6 -7.0 7.5 -7.1 50 50 A N H <5S- 0 0 28 -4,-2.4 -1,-0.2 3,-0.4 -2,-0.2 0.767 115.0-116.4 -88.0 -28.7 -8.4 4.4 -8.8 51 51 A G T <5S- 0 0 54 -4,-1.7 -3,-0.2 -5,-0.4 -4,-0.1 0.927 80.6 -21.2 93.2 65.3 -10.6 6.4 -11.1 52 52 A G S -B 6 0A 12 4,-2.4 3,-2.0 -2,-0.5 -55,-0.2 -0.385 34.0-101.2 -88.9 173.8 3.6 5.8 -0.8 62 62 A A T 3 S+ 0 0 82 -57,-0.8 -56,-0.1 1,-0.3 -1,-0.1 0.550 122.4 70.7 -67.1 -10.2 5.2 8.8 1.0 63 63 A D T 3 S- 0 0 110 2,-0.2 -1,-0.3 -58,-0.2 3,-0.1 0.645 112.0-122.0 -78.6 -18.6 6.1 9.7 -2.6 64 64 A G S < S+ 0 0 49 -3,-2.0 -2,-0.1 1,-0.4 2,-0.1 0.100 73.0 122.8 96.0 -22.1 2.4 10.5 -3.2 65 65 A S - 0 0 59 -5,-0.1 -4,-2.4 1,-0.0 2,-0.4 -0.406 51.9-143.0 -75.2 149.8 2.1 8.0 -6.0 66 66 A T E -C 60 0A 38 -6,-0.2 2,-0.5 -3,-0.1 -6,-0.2 -0.902 6.5-158.3-114.5 139.7 -0.5 5.2 -5.8 67 67 A L E -C 59 0A 46 -8,-2.8 -8,-2.1 -2,-0.4 2,-0.7 -0.969 9.3-152.4-119.8 113.9 -0.2 1.7 -7.1 68 68 A T E S-C 58 0A 59 -2,-0.5 -10,-0.2 1,-0.3 -12,-0.1 -0.795 80.1 -13.4 -87.2 112.8 -3.4 -0.1 -7.7 69 69 A N S S+ 0 0 87 -12,-0.9 -1,-0.3 -2,-0.7 -11,-0.1 0.986 89.8 179.4 58.0 65.4 -2.8 -3.9 -7.2 70 70 A P - 0 0 16 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.373 30.1-105.7 -86.2 172.9 1.1 -3.9 -7.2 71 71 A S > - 0 0 67 -2,-0.1 4,-2.1 1,-0.1 5,-0.1 -0.708 25.4-121.6 -93.8 153.3 3.4 -6.8 -6.7 72 72 A A H > S+ 0 0 23 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.872 113.4 57.0 -63.7 -36.2 5.2 -7.2 -3.4 73 73 A D H > S+ 0 0 131 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.912 106.8 48.3 -59.3 -45.7 8.5 -7.1 -5.2 74 74 A E H > S+ 0 0 82 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.942 111.9 49.3 -60.0 -50.5 7.7 -3.7 -6.6 75 75 A V H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.908 112.5 46.8 -58.2 -45.8 6.6 -2.3 -3.3 76 76 A K H X S+ 0 0 65 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.896 114.1 47.2 -67.2 -38.1 9.7 -3.5 -1.5 77 77 A A H X S+ 0 0 53 -4,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.810 116.1 44.8 -74.6 -31.0 12.0 -2.1 -4.3 78 78 A K H X S+ 0 0 101 -4,-2.4 4,-2.8 -5,-0.2 5,-0.3 0.870 110.6 55.5 -76.6 -37.6 10.2 1.2 -4.2 79 79 A L H X S+ 0 0 27 -4,-2.8 4,-2.6 -5,-0.3 5,-0.5 0.949 105.1 51.8 -58.4 -51.0 10.1 1.3 -0.4 80 80 A V H X S+ 0 0 25 -4,-2.3 4,-0.9 1,-0.2 5,-0.4 0.795 115.1 42.1 -60.5 -32.1 13.9 0.9 -0.2 81 81 A K H < S+ 0 0 130 -4,-0.8 -1,-0.2 2,-0.2 -2,-0.2 0.898 116.6 45.5 -81.8 -40.8 14.4 3.8 -2.6 82 82 A I H < S+ 0 0 53 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.765 122.5 37.3 -76.1 -24.4 11.7 6.2 -1.2 83 83 A A H < S- 0 0 57 -4,-2.6 -1,-0.2 -5,-0.3 -3,-0.2 0.773 94.4-144.5 -90.8 -32.7 12.8 5.5 2.4 84 84 A G < + 0 0 55 -4,-0.9 2,-0.3 -5,-0.5 -3,-0.2 0.792 67.7 98.5 70.5 29.3 16.5 5.4 1.6 85 85 A L + 0 0 121 -5,-0.4 -1,-0.3 -6,-0.3 -2,-0.2 -0.954 69.3 28.9-146.2 153.6 16.8 2.7 4.2 86 86 A E S S+ 0 0 147 -2,-0.3 -6,-0.1 2,-0.2 -5,-0.1 0.656 88.5 116.3 64.0 21.7 16.9 -1.1 4.2 87 87 A H 0 0 119 1,-0.3 -1,-0.1 -7,-0.2 -2,-0.1 0.794 360.0 360.0 -90.2 -33.0 18.4 -0.5 0.8 88 88 A H 0 0 236 -8,-0.1 -1,-0.3 0, 0.0 -2,-0.2 -0.821 360.0 360.0-140.3 360.0 21.8 -2.0 1.5