==== 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 10-MAR-12 2LQO . COMPND 2 MOLECULE: PUTATIVE GLUTAREDOXIN RV3198.1/MT3292; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR L.BUTS,K.VAN LAER,J.MESSENS . 88 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5699.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 61 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 10.2 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 . 12 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 30.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.1 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 2 0 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 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 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 0 208 0, 0.0 4,-0.1 0, 0.0 61,-0.0 0.000 360.0 360.0 360.0 -21.3 10.8 10.0 9.0 2 2 A V + 0 0 86 2,-0.2 3,-0.2 1,-0.1 60,-0.1 0.580 360.0 120.9 51.4 19.0 9.8 7.1 6.6 3 3 A T S S+ 0 0 112 1,-0.3 2,-1.3 2,-0.1 3,-0.2 0.859 70.6 56.9 -75.4 -33.5 7.8 5.7 9.5 4 4 A A S S+ 0 0 50 1,-0.2 -1,-0.3 58,-0.1 -2,-0.2 -0.760 70.5 159.6 -95.3 80.5 4.8 6.0 7.2 5 5 A A - 0 0 10 -2,-1.3 57,-1.8 1,-0.3 2,-0.3 0.941 69.1 -13.1 -68.1 -53.1 6.3 3.9 4.5 6 6 A L E -A 61 0A 0 55,-0.3 26,-2.9 -3,-0.2 2,-0.6 -0.968 61.4-142.7-153.5 136.7 3.1 3.0 2.9 7 7 A T E -Ab 60 32A 14 53,-2.9 53,-2.6 -2,-0.3 2,-0.6 -0.918 18.2-142.0-103.4 123.5 -0.5 3.4 4.0 8 8 A I E -Ab 59 33A 2 24,-3.3 26,-2.4 -2,-0.6 2,-0.6 -0.780 11.3-164.9 -88.8 120.3 -2.8 0.6 3.0 9 9 A Y E +Ab 58 34A 17 49,-3.0 49,-2.2 -2,-0.6 2,-0.3 -0.945 35.2 123.3-103.5 117.7 -6.2 1.7 2.0 10 10 A T E - b 0 35A 9 24,-1.0 26,-2.0 -2,-0.6 27,-0.3 -0.965 54.3-112.2-161.3 167.6 -8.6 -1.3 1.9 11 11 A T > - 0 0 7 -2,-0.3 3,-0.9 24,-0.2 6,-0.2 -0.726 25.9-125.3-100.7 160.4 -11.9 -2.6 3.3 12 12 A S T 3 S+ 0 0 104 -2,-0.3 6,-0.2 1,-0.2 -1,-0.1 0.850 112.7 55.6 -72.2 -31.0 -12.0 -5.6 5.6 13 13 A W T 3 S+ 0 0 169 4,-0.1 -1,-0.2 3,-0.0 2,-0.1 0.237 83.2 114.8 -88.7 14.4 -14.5 -7.2 3.2 14 14 A C < - 0 0 13 -3,-0.9 4,-0.4 1,-0.1 42,-0.1 -0.479 64.3-139.6 -79.9 155.9 -12.1 -6.9 0.2 15 15 A G S S+ 0 0 46 40,-0.3 4,-0.5 1,-0.1 3,-0.2 0.873 99.5 46.5 -82.4 -37.9 -10.8 -10.0 -1.3 16 16 A Y S > S+ 0 0 128 1,-0.2 4,-2.6 2,-0.1 5,-0.3 0.565 89.2 88.0 -82.6 -8.0 -7.2 -8.9 -1.8 17 17 A C H > S+ 0 0 17 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.969 97.5 32.0 -57.2 -61.9 -6.7 -7.4 1.6 18 18 A L H > S+ 0 0 93 -4,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.729 116.5 61.3 -68.9 -21.8 -5.5 -10.5 3.5 19 19 A R H > S+ 0 0 169 -4,-0.5 4,-1.3 2,-0.2 -1,-0.2 0.972 109.6 39.1 -67.5 -51.0 -3.8 -11.7 0.3 20 20 A L H X S+ 0 0 10 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.833 108.6 62.7 -69.6 -35.9 -1.6 -8.7 0.1 21 21 A K H X S+ 0 0 31 -4,-2.0 4,-2.7 -5,-0.3 -1,-0.2 0.922 104.9 48.0 -55.3 -45.5 -1.0 -8.6 3.9 22 22 A T H X S+ 0 0 96 -4,-1.4 4,-2.4 1,-0.2 -1,-0.2 0.894 109.7 52.0 -65.4 -40.0 0.7 -12.0 3.7 23 23 A A H X S+ 0 0 34 -4,-1.3 4,-0.5 2,-0.2 -1,-0.2 0.902 113.2 44.6 -64.8 -41.2 2.8 -11.0 0.8 24 24 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.7 2,-0.2 3,-1.0 0.920 112.2 51.7 -69.1 -43.2 4.1 -7.9 2.6 25 25 A T H ><5S+ 0 0 86 -4,-2.7 3,-1.7 1,-0.3 -2,-0.2 0.891 105.0 56.1 -61.9 -38.5 4.6 -9.8 5.8 26 26 A A H 3<5S+ 0 0 81 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.675 111.8 43.9 -68.7 -16.2 6.7 -12.4 4.0 27 27 A N T <<5S- 0 0 61 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.256 113.4-121.6-110.3 9.5 8.9 -9.6 2.8 28 28 A R T < 5 + 0 0 240 -3,-1.7 2,-0.3 1,-0.2 -3,-0.2 0.739 49.4 172.7 54.9 32.6 9.0 -8.0 6.2 29 29 A I < - 0 0 19 -5,-2.7 2,-0.5 -6,-0.1 -1,-0.2 -0.522 28.9-135.3 -76.9 128.2 7.6 -4.8 4.8 30 30 A A + 0 0 70 -2,-0.3 2,-0.3 -5,-0.0 -24,-0.2 -0.743 37.8 163.7 -84.4 122.9 6.6 -2.2 7.3 31 31 A Y - 0 0 72 -2,-0.5 2,-0.4 -26,-0.1 -24,-0.2 -0.907 33.5-138.9-139.9 165.2 3.2 -0.7 6.6 32 32 A D E -b 7 0A 82 -26,-2.9 -24,-3.3 -2,-0.3 2,-0.4 -0.942 22.5-163.5-121.4 142.2 0.4 1.3 8.0 33 33 A E E +b 8 0A 108 -2,-0.4 2,-0.3 -26,-0.3 -24,-0.2 -0.980 13.6 176.2-132.2 143.6 -3.2 0.5 7.3 34 34 A V E -b 9 0A 36 -26,-2.4 -24,-1.0 -2,-0.4 2,-0.3 -0.988 34.5-114.3-139.5 140.9 -6.5 2.4 7.7 35 35 A D E > -b 10 0A 50 -2,-0.3 4,-1.7 -26,-0.2 3,-0.2 -0.579 18.9-146.2 -76.5 141.6 -9.9 1.2 6.7 36 36 A I T 4 S+ 0 0 6 -26,-2.0 7,-0.6 -2,-0.3 -25,-0.1 0.778 91.9 56.9 -82.8 -26.1 -11.5 3.1 3.9 37 37 A E T 4 S+ 0 0 104 -27,-0.3 -1,-0.2 1,-0.2 3,-0.2 0.675 109.9 47.2 -84.2 -11.5 -15.1 3.0 4.9 38 38 A H T 4 S+ 0 0 155 -3,-0.2 2,-1.1 1,-0.2 -2,-0.2 0.886 110.2 55.0 -83.3 -49.4 -14.3 4.5 8.2 39 39 A N X - 0 0 61 -4,-1.7 4,-2.9 1,-0.2 3,-0.3 -0.719 67.8-173.9 -90.7 96.5 -12.1 7.2 6.7 40 40 A R H > S+ 0 0 213 -2,-1.1 4,-2.5 1,-0.2 -1,-0.2 0.851 84.7 51.9 -58.5 -39.2 -14.4 8.9 4.1 41 41 A A H > S+ 0 0 82 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.865 112.3 46.4 -68.1 -34.3 -11.5 11.1 2.9 42 42 A A H > S+ 0 0 9 -3,-0.3 4,-3.4 2,-0.2 5,-0.3 0.922 110.9 52.4 -72.1 -43.4 -9.4 8.1 2.4 43 43 A A H X S+ 0 0 3 -4,-2.9 4,-2.6 -7,-0.6 -2,-0.2 0.889 110.4 48.2 -56.5 -44.6 -12.3 6.2 0.7 44 44 A E H X S+ 0 0 128 -4,-2.5 4,-1.3 2,-0.2 -1,-0.2 0.939 114.5 46.4 -62.3 -47.2 -12.7 9.1 -1.7 45 45 A F H >X S+ 0 0 72 -4,-2.0 4,-1.8 2,-0.2 3,-0.7 0.964 116.5 42.1 -59.7 -56.6 -9.0 9.2 -2.4 46 46 A V H 3X S+ 0 0 0 -4,-3.4 4,-0.6 1,-0.3 -1,-0.2 0.873 111.8 56.3 -62.9 -35.8 -8.6 5.4 -2.9 47 47 A G H 3< S+ 0 0 15 -4,-2.6 -1,-0.3 -5,-0.3 -2,-0.2 0.789 107.8 49.3 -66.8 -26.5 -11.8 5.3 -4.9 48 48 A S H << S+ 0 0 88 -4,-1.3 -1,-0.2 -3,-0.7 4,-0.2 0.871 116.9 39.1 -79.4 -37.8 -10.4 7.8 -7.2 49 49 A V H < S+ 0 0 42 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.334 102.2 97.3 -94.6 5.5 -7.1 6.0 -7.7 50 50 A N S < S- 0 0 15 -4,-0.6 2,-2.0 -5,-0.2 4,-0.1 -0.210 98.3 -76.4 -84.8-178.8 -8.7 2.6 -7.8 51 51 A G S S- 0 0 52 2,-0.3 2,-1.8 1,-0.1 -1,-0.1 -0.584 96.9 -54.5 -81.0 79.3 -9.7 0.6 -10.8 52 52 A G S S+ 0 0 74 -2,-2.0 2,-0.3 -4,-0.2 -2,-0.1 -0.461 125.2 13.0 87.8 -64.5 -12.8 2.6 -11.7 53 53 A N S S- 0 0 102 -2,-1.8 2,-0.5 -4,-0.1 3,-0.5 -0.827 101.3 -64.1-138.9 171.1 -14.5 2.4 -8.3 54 54 A R S S+ 0 0 107 -2,-0.3 -7,-0.1 1,-0.2 -44,-0.0 -0.442 87.6 101.0 -62.0 108.7 -13.7 1.4 -4.7 55 55 A T + 0 0 73 -2,-0.5 -40,-0.3 1,-0.4 -44,-0.2 0.328 64.3 60.1-156.2 -39.8 -12.9 -2.3 -4.8 56 56 A V S S- 0 0 31 -3,-0.5 -1,-0.4 -10,-0.1 -5,-0.0 -0.721 81.8-104.7-108.2 149.4 -9.2 -3.0 -4.6 57 57 A P - 0 0 1 0, 0.0 12,-2.9 0, 0.0 2,-0.4 -0.252 34.9-163.1 -64.4 152.7 -6.6 -2.1 -2.0 58 58 A T E -AC 9 68A 0 -49,-2.2 -49,-3.0 10,-0.2 2,-0.5 -0.998 9.5-141.6-140.4 141.1 -4.3 0.8 -2.7 59 59 A V E -AC 8 67A 1 8,-2.2 8,-1.6 -2,-0.4 2,-0.6 -0.905 5.3-157.7-107.9 131.7 -1.0 1.8 -1.1 60 60 A K E -AC 7 66A 65 -53,-2.6 -53,-2.9 -2,-0.5 6,-0.2 -0.951 22.0-146.9-104.8 118.7 -0.0 5.4 -0.6 61 61 A F E > -A 6 0A 6 4,-3.0 3,-2.1 -2,-0.6 -55,-0.3 -0.291 28.6 -99.2 -84.8 171.6 3.7 5.7 -0.2 62 62 A A T 3 S+ 0 0 46 -57,-1.8 -60,-0.1 1,-0.3 -56,-0.1 0.504 123.4 59.9 -63.1 -10.4 5.9 8.0 1.8 63 63 A D T 3 S- 0 0 71 2,-0.3 -1,-0.3 -58,-0.2 3,-0.1 0.553 117.0-113.0 -94.2 -13.5 6.3 10.0 -1.4 64 64 A G S < S+ 0 0 45 -3,-2.1 2,-0.1 1,-0.4 -2,-0.1 0.132 80.3 111.9 103.7 -21.3 2.6 10.7 -1.6 65 65 A S - 0 0 61 -5,-0.1 -4,-3.0 1,-0.1 -1,-0.4 -0.478 54.6-140.0 -85.3 160.8 1.9 8.7 -4.8 66 66 A T E -C 60 0A 31 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.2 -0.625 9.7-151.8-113.3 166.8 -0.1 5.5 -4.8 67 67 A L E -C 59 0A 63 -8,-1.6 -8,-2.2 -2,-0.2 2,-0.2 -0.929 27.0-127.1-138.4 116.6 -0.0 2.2 -6.5 68 68 A T E S-C 58 0A 65 -2,-0.4 -10,-0.2 -10,-0.2 -18,-0.1 -0.502 76.4 -32.1 -62.6 139.4 -3.3 0.4 -7.1 69 69 A N S S+ 0 0 47 -12,-2.9 -1,-0.2 -2,-0.2 2,-0.2 0.610 84.4 175.8 -4.7 88.2 -3.2 -3.2 -5.6 70 70 A P - 0 0 2 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.600 28.6-113.2 -98.4 164.6 0.4 -4.1 -6.2 71 71 A S > - 0 0 61 -2,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.469 36.8 -98.2 -90.8 171.1 2.3 -7.2 -5.1 72 72 A A H > S+ 0 0 3 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.880 123.7 52.3 -59.5 -39.5 5.1 -7.2 -2.5 73 73 A D H > S+ 0 0 115 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.942 109.2 49.2 -60.5 -48.0 7.8 -7.1 -5.3 74 74 A E H > S+ 0 0 105 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.877 114.9 43.6 -62.0 -42.6 6.2 -4.1 -6.9 75 75 A V H X S+ 0 0 1 -4,-2.2 4,-3.2 2,-0.2 3,-0.3 0.907 112.0 52.5 -72.2 -40.3 6.0 -2.2 -3.6 76 76 A K H X S+ 0 0 83 -4,-2.8 4,-2.3 1,-0.2 5,-0.2 0.912 106.3 56.3 -57.9 -43.6 9.5 -3.2 -2.4 77 77 A A H X S+ 0 0 51 -4,-2.5 4,-0.6 -5,-0.2 -1,-0.2 0.835 116.6 33.8 -58.9 -37.4 10.9 -1.9 -5.7 78 78 A K H >X S+ 0 0 55 -4,-1.1 4,-1.2 -3,-0.3 3,-0.7 0.942 115.7 54.0 -84.1 -50.2 9.4 1.5 -5.2 79 79 A L H 3X S+ 0 0 28 -4,-3.2 4,-2.4 1,-0.2 3,-0.3 0.819 101.8 59.2 -55.4 -39.8 9.6 1.8 -1.4 80 80 A V H 3X S+ 0 0 46 -4,-2.3 4,-2.8 -5,-0.2 6,-0.4 0.917 104.9 49.5 -59.2 -39.8 13.4 1.1 -1.4 81 81 A K H << S+ 0 0 149 -3,-0.7 -1,-0.2 -4,-0.6 -2,-0.2 0.788 111.0 50.8 -73.2 -26.8 14.1 4.1 -3.6 82 82 A I H < S+ 0 0 52 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.913 117.5 36.9 -75.5 -45.2 12.0 6.4 -1.4 83 83 A A H < S- 0 0 46 -4,-2.4 2,-0.4 1,-0.2 -2,-0.2 0.938 102.8-133.5 -76.1 -47.8 13.7 5.4 1.8 84 84 A G < + 0 0 15 -4,-2.8 2,-2.9 -5,-0.3 -1,-0.2 -0.996 62.1 124.2 133.9-131.3 17.3 5.0 0.6 85 85 A L + 0 0 137 -2,-0.4 2,-2.1 1,-0.1 -4,-0.1 -0.199 59.1 90.8 70.5 -50.8 19.4 2.0 1.5 86 86 A E S S+ 0 0 120 -2,-2.9 2,-0.3 -6,-0.4 -1,-0.1 -0.507 83.4 54.9 -79.5 73.2 20.2 1.1 -2.1 87 87 A H 0 0 140 -2,-2.1 -3,-0.0 0, 0.0 0, 0.0 -0.945 360.0 360.0-174.6-177.2 23.3 3.2 -2.4 88 88 A H 0 0 226 -2,-0.3 -2,-0.1 0, 0.0 0, 0.0 -0.730 360.0 360.0-130.3 360.0 26.6 3.8 -0.7