==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 16-DEC-09 3L2Z . COMPND 2 MOLECULE: BIRA BIFUNCTIONAL PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR V.GUPTA,R.K.GUPTA,G.KHARE,D.M.SALUNKE,A.K.TYAGI . 483 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20555.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 360 74.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 117 24.2 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 . 5 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 40 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 109 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.2 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 2 2 2 0 0 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 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 0 PARALLEL BRIDGES PER LADDER . 0 0 5 7 1 2 0 2 2 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 0 0 0 0 1 2 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 8 A R 0 0 158 0, 0.0 158,-0.1 0, 0.0 156,-0.0 0.000 360.0 360.0 360.0 124.8 9.1 14.2 -30.0 2 9 A P - 0 0 96 0, 0.0 2,-0.1 0, 0.0 158,-0.1 -0.175 360.0-113.6 -68.2 159.5 12.2 11.9 -30.1 3 10 A P - 0 0 93 0, 0.0 2,-0.1 0, 0.0 158,-0.1 -0.475 41.4 -86.0 -83.4 163.8 12.4 8.5 -28.6 4 11 A L - 0 0 16 -2,-0.1 2,-1.0 1,-0.1 3,-0.1 -0.440 33.0-132.6 -69.5 144.8 14.6 7.6 -25.7 5 12 A D > - 0 0 78 1,-0.2 4,-1.9 -2,-0.1 5,-0.2 -0.799 18.3-168.9 -99.0 103.0 18.1 6.6 -26.5 6 13 A E H > S+ 0 0 55 -2,-1.0 4,-1.4 1,-0.2 -1,-0.2 0.859 82.3 50.6 -61.8 -39.6 18.7 3.5 -24.5 7 14 A R H > S+ 0 0 71 2,-0.2 4,-1.6 1,-0.2 3,-0.3 0.939 108.5 49.4 -66.6 -44.1 22.4 3.4 -25.1 8 15 A S H > S+ 0 0 32 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.907 107.4 55.3 -64.2 -37.4 23.1 6.9 -24.1 9 16 A L H X S+ 0 0 0 -4,-1.9 4,-1.3 1,-0.2 -1,-0.2 0.851 108.7 49.5 -61.8 -39.6 21.1 6.5 -20.9 10 17 A R H X S+ 0 0 76 -4,-1.4 4,-1.3 -3,-0.3 -1,-0.2 0.796 105.4 54.6 -67.2 -35.1 23.3 3.6 -19.9 11 18 A D H < S+ 0 0 129 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.871 114.4 44.1 -64.1 -41.2 26.5 5.2 -20.6 12 19 A Q H < S+ 0 0 114 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.722 121.0 30.4 -69.3 -37.0 25.4 8.0 -18.3 13 20 A L H < S+ 0 0 13 -4,-1.3 7,-0.5 -5,-0.1 2,-0.4 0.621 93.4 104.7-113.4 -15.2 23.9 6.2 -15.3 14 21 A I < - 0 0 55 -4,-1.3 7,-0.1 -5,-0.2 5,-0.1 -0.867 61.3 -8.0-111.6 140.3 25.7 3.0 -15.0 15 22 A G S S+ 0 0 34 -2,-0.4 3,-0.3 5,-0.4 4,-0.1 0.807 73.7 40.8-148.9-169.8 27.8 2.1 -13.1 16 23 A A S S+ 0 0 103 2,-0.5 3,-0.1 1,-0.4 -2,-0.0 0.724 121.0 6.4 42.1 102.6 30.3 2.5 -10.3 17 24 A G S S+ 0 0 83 1,-0.1 -1,-0.4 0, 0.0 -3,-0.0 -0.893 110.8 103.4 -97.3 25.9 29.6 4.2 -8.1 18 25 A S - 0 0 34 -3,-0.3 -2,-0.5 1,-0.1 -3,-0.2 -0.193 66.6-135.9 -63.6 151.0 26.1 4.6 -9.4 19 26 A G S S+ 0 0 37 -4,-0.1 2,-0.6 -3,-0.1 -1,-0.1 0.528 79.7 95.3 -88.5 -4.0 23.4 2.6 -7.8 20 27 A W + 0 0 11 -7,-0.5 -5,-0.4 1,-0.2 29,-0.2 -0.771 43.9 172.7 -90.3 121.7 21.9 1.7 -11.1 21 28 A R + 0 0 124 27,-2.1 2,-0.3 -2,-0.6 28,-0.2 0.683 65.5 15.3 -98.8 -25.5 23.0 -1.7 -12.3 22 29 A Q E -a 49 0A 66 26,-1.4 28,-1.7 24,-0.1 2,-0.3 -0.991 56.2-176.0-149.8 151.2 20.8 -2.1 -15.3 23 30 A L E +a 50 0A 0 -2,-0.3 2,-0.3 26,-0.2 28,-0.2 -0.941 5.5 175.6-150.1 135.1 18.6 -0.1 -17.5 24 31 A D E -a 51 0A 34 26,-1.7 28,-2.4 -2,-0.3 2,-0.4 -0.988 14.4-154.8-135.2 148.5 16.3 -1.0 -20.4 25 32 A V E -a 52 0A 25 -2,-0.3 2,-0.3 26,-0.2 28,-0.2 -0.968 13.0-170.8-120.0 140.5 13.9 0.9 -22.6 26 33 A V E -a 53 0A 47 26,-2.0 28,-2.6 -2,-0.4 29,-0.4 -0.961 27.1-132.9-131.0 143.7 11.0 -0.9 -24.3 27 34 A A S S+ 0 0 78 -2,-0.3 2,-0.3 1,-0.2 28,-0.2 0.858 85.8 0.1 -65.3 -35.0 8.7 0.5 -26.9 28 35 A Q + 0 0 62 26,-0.2 2,-0.3 25,-0.1 -1,-0.2 -0.996 61.4 147.3-155.7 149.5 5.6 -0.8 -25.2 29 36 A T B -i 56 0B 24 26,-1.4 28,-2.1 -2,-0.3 3,-0.2 -0.929 45.5-114.6-167.2 165.7 4.3 -2.7 -22.2 30 37 A G S S- 0 0 40 1,-0.3 2,-0.3 -2,-0.3 -1,-0.1 0.906 95.5 -1.7 -72.3 -50.2 1.3 -2.7 -19.9 31 38 A S > - 0 0 37 1,-0.1 4,-1.5 26,-0.1 -1,-0.3 -0.986 50.6-150.8-140.0 136.1 2.9 -1.7 -16.7 32 39 A T H > S+ 0 0 3 -2,-0.3 4,-1.8 2,-0.2 5,-0.1 0.875 103.7 52.5 -66.6 -39.0 6.5 -1.0 -15.9 33 40 A N H > S+ 0 0 3 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.909 107.8 48.1 -65.6 -43.0 5.7 -2.2 -12.4 34 41 A A H > S+ 0 0 47 1,-0.2 4,-3.6 2,-0.2 5,-0.3 0.976 109.6 53.0 -63.9 -42.3 4.2 -5.5 -13.4 35 42 A D H X S+ 0 0 50 -4,-1.5 4,-1.6 1,-0.3 -1,-0.2 0.874 112.4 45.7 -59.9 -42.8 7.1 -6.2 -15.7 36 43 A L H X S+ 0 0 0 -4,-1.8 4,-1.4 2,-0.2 -1,-0.3 0.844 112.8 49.2 -67.7 -39.6 9.5 -5.6 -12.9 37 44 A L H X S+ 0 0 36 -4,-2.4 4,-3.3 2,-0.2 5,-0.3 0.930 106.9 55.9 -66.5 -37.5 7.5 -7.7 -10.4 38 45 A A H X S+ 0 0 59 -4,-3.6 4,-1.4 1,-0.3 -2,-0.2 0.937 107.3 51.4 -58.6 -42.6 7.3 -10.5 -12.9 39 46 A R H <>S+ 0 0 66 -4,-1.6 5,-2.7 -5,-0.3 -1,-0.3 0.822 114.2 40.1 -62.4 -42.7 11.1 -10.4 -13.0 40 47 A A H ><5S+ 0 0 21 -4,-1.4 3,-2.5 -3,-0.3 -1,-0.2 0.875 110.6 59.5 -69.7 -37.3 11.6 -10.6 -9.3 41 48 A A H 3<5S+ 0 0 89 -4,-3.3 -2,-0.2 1,-0.3 -1,-0.2 0.826 105.2 50.9 -60.3 -30.0 8.8 -13.0 -8.9 42 49 A S T 3<5S- 0 0 96 -4,-1.4 -1,-0.3 -5,-0.3 -2,-0.2 0.104 133.0 -89.3 -98.4 16.5 10.8 -15.2 -11.2 43 50 A G T < 5S+ 0 0 70 -3,-2.5 -3,-0.2 1,-0.3 2,-0.2 0.381 78.5 142.2 90.1 1.3 13.9 -14.9 -9.2 44 51 A A < - 0 0 36 -5,-2.7 2,-0.9 -6,-0.2 -1,-0.3 -0.444 52.3-128.2 -68.2 143.1 15.5 -11.9 -10.7 45 52 A D + 0 0 88 -2,-0.2 -5,-0.1 1,-0.1 -1,-0.1 -0.823 30.9 177.4 -91.0 110.5 17.4 -9.5 -8.5 46 53 A I > + 0 0 2 -2,-0.9 3,-1.7 24,-0.1 23,-0.4 0.303 30.6 128.1 -97.3 7.9 15.8 -6.2 -9.4 47 54 A D T 3 S+ 0 0 39 1,-0.3 23,-0.2 23,-0.1 -26,-0.1 -0.469 82.6 12.0 -64.0 135.0 17.5 -4.0 -7.0 48 55 A G T 3 S+ 0 0 2 21,-2.0 -27,-2.1 1,-0.2 -26,-1.4 0.643 97.4 136.2 78.9 13.5 19.1 -1.1 -8.9 49 56 A V E < -a 22 0A 1 -3,-1.7 20,-1.2 20,-0.3 2,-0.5 -0.815 37.5-160.2-106.4 134.4 17.2 -1.9 -12.1 50 57 A V E -aB 23 68A 0 -28,-1.7 -26,-1.7 -2,-0.4 2,-0.5 -0.942 5.7-173.0-113.3 130.8 15.5 0.7 -14.2 51 58 A L E -aB 24 67A 5 16,-2.5 16,-2.1 -2,-0.5 2,-0.4 -0.986 5.6-173.4-121.0 125.9 12.8 -0.1 -16.7 52 59 A I E -aB 25 66A 0 -28,-2.4 -26,-2.0 -2,-0.5 2,-0.4 -0.931 5.3-161.3-117.2 140.8 11.5 2.6 -19.0 53 60 A A E -aB 26 65A 0 12,-2.2 12,-0.7 -2,-0.4 -26,-0.2 -0.971 16.7-157.0-122.1 131.4 8.6 2.4 -21.3 54 61 A E S S+ 0 0 19 -28,-2.6 7,-2.8 -2,-0.4 9,-0.3 0.782 88.3 14.8 -70.5 -30.4 8.0 4.6 -24.2 55 62 A H - 0 0 67 -29,-0.4 -26,-1.4 5,-0.2 2,-0.5 -0.973 64.4-153.5-145.5 139.5 4.3 3.6 -24.0 56 63 A Q B i 29 0B 74 -2,-0.3 -26,-0.3 -28,-0.2 -25,-0.1 -0.941 360.0 360.0-111.3 127.1 2.1 2.0 -21.5 57 64 A T 0 0 134 -28,-2.1 -27,-0.2 -2,-0.5 -1,-0.1 0.862 360.0 360.0 -71.1 360.0 -1.0 0.1 -22.7 58 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 59 77 A T > 0 0 131 0, 0.0 3,-1.6 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0-177.7 -0.1 8.7 -26.0 60 78 A A T 3 + 0 0 46 1,-0.3 -5,-0.2 2,-0.1 -6,-0.1 -0.238 360.0 6.1 -62.9 137.6 3.3 7.1 -26.7 61 79 A R T 3 S+ 0 0 19 -7,-2.8 -1,-0.3 2,-0.2 -6,-0.1 0.576 99.8 102.3 73.5 9.9 6.4 9.1 -25.9 62 80 A A S < S+ 0 0 1 -3,-1.6 80,-2.7 -8,-0.2 79,-1.3 0.451 82.1 42.7-100.0 -1.8 4.5 12.0 -24.3 63 81 A Q E S- C 0 140A 59 -9,-0.3 2,-0.7 -4,-0.3 -2,-0.2 -0.979 77.8-124.7-136.7 154.3 5.3 10.9 -20.9 64 82 A I E + C 0 139A 0 75,-2.6 75,-2.7 -2,-0.3 2,-0.5 -0.892 34.9 177.1 -97.3 114.2 8.2 9.6 -19.0 65 83 A I E +BC 53 138A 10 -2,-0.7 -12,-2.2 -12,-0.7 2,-0.3 -0.968 10.8 152.5-116.9 118.2 7.2 6.3 -17.5 66 84 A L E -BC 52 137A 0 71,-1.7 71,-2.9 -2,-0.5 2,-0.3 -0.914 26.0-154.3-138.2 165.1 9.8 4.3 -15.6 67 85 A S E -BC 51 136A 0 -16,-2.1 -16,-2.5 -2,-0.3 2,-0.3 -0.995 8.0-167.6-137.9 147.2 10.1 1.9 -12.8 68 86 A V E -BC 50 135A 0 67,-2.6 67,-2.1 -2,-0.3 2,-0.3 -0.945 11.2-141.8-132.0 155.8 12.8 1.1 -10.4 69 87 A G E - C 0 134A 2 -20,-1.2 -21,-2.0 -23,-0.4 2,-0.3 -0.882 16.7-177.0-117.9 143.5 13.5 -1.7 -8.0 70 88 A V E - C 0 133A 3 63,-1.8 63,-2.0 -2,-0.3 2,-0.7 -0.994 28.6-126.0-136.8 140.6 15.0 -1.4 -4.6 71 89 A R E + C 0 132A 43 -2,-0.3 61,-0.2 61,-0.2 3,-0.2 -0.729 34.9 167.3 -85.8 117.0 15.9 -4.0 -2.0 72 90 A V > + 0 0 0 59,-1.8 3,-2.7 -2,-0.7 60,-0.2 0.651 45.9 97.8-101.1 -13.9 14.1 -2.8 1.1 73 91 A V T 3 S+ 0 0 81 58,-1.4 -1,-0.1 1,-0.3 4,-0.1 0.638 79.3 58.2 -60.7 -17.5 14.4 -5.9 3.4 74 92 A D T 3 S+ 0 0 103 -3,-0.2 -1,-0.3 57,-0.2 -2,-0.1 0.304 97.9 74.6 -96.0 10.6 17.4 -4.6 5.2 75 93 A V S < S- 0 0 15 -3,-2.7 5,-0.1 1,-0.0 104,-0.1 -0.930 98.5 -88.2-123.0 149.8 15.6 -1.5 6.3 76 94 A P > - 0 0 72 0, 0.0 3,-3.0 0, 0.0 4,-0.4 -0.247 33.2-126.6 -63.7 136.9 12.9 -1.4 9.0 77 95 A V G > S+ 0 0 93 1,-0.3 3,-0.8 2,-0.2 4,-0.3 0.715 105.9 64.6 -61.0 -17.5 9.5 -2.0 7.7 78 96 A Q G 3 S+ 0 0 109 1,-0.2 -1,-0.3 2,-0.1 3,-0.0 0.456 98.1 54.9 -89.1 0.6 8.2 1.1 9.2 79 97 A A G X S+ 0 0 27 -3,-3.0 3,-1.2 1,-0.1 4,-0.3 0.395 80.0 87.6-108.6 0.7 10.4 3.2 6.9 80 98 A W G X> S+ 0 0 32 -3,-0.8 3,-2.0 -4,-0.4 4,-0.6 0.863 77.2 69.5 -64.2 -30.5 9.3 1.8 3.6 81 99 A G G 34 S+ 0 0 38 -4,-0.3 4,-0.4 1,-0.3 -1,-0.3 0.709 91.1 60.5 -62.6 -22.0 6.5 4.3 3.6 82 100 A W G <> S+ 0 0 16 -3,-1.2 4,-2.3 137,-0.2 -1,-0.3 0.623 86.8 76.3 -83.5 -10.7 9.1 7.1 3.1 83 101 A L H <> S+ 0 0 3 -3,-2.0 4,-1.6 -4,-0.3 -1,-0.2 0.942 93.5 47.4 -65.2 -43.9 10.2 5.6 -0.2 84 102 A S H X S+ 0 0 17 -4,-0.6 4,-0.9 2,-0.2 -1,-0.2 0.698 113.5 51.5 -66.7 -27.0 7.3 6.7 -2.2 85 103 A L H > S+ 0 0 2 -4,-0.4 4,-1.8 2,-0.2 -2,-0.2 0.875 105.6 52.9 -71.8 -41.5 7.7 10.1 -0.7 86 104 A A H X S+ 0 0 2 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.846 105.0 58.7 -61.3 -36.0 11.3 10.3 -1.5 87 105 A A H X S+ 0 0 1 -4,-1.6 4,-1.4 2,-0.2 -1,-0.2 0.894 103.6 48.8 -63.2 -42.5 10.3 9.5 -5.1 88 106 A G H >X S+ 0 0 5 -4,-0.9 4,-2.6 1,-0.2 3,-0.5 0.953 108.2 54.0 -64.4 -39.3 8.1 12.5 -5.5 89 107 A L H 3X S+ 0 0 0 -4,-1.8 4,-2.5 1,-0.3 -1,-0.2 0.894 106.2 54.2 -58.9 -39.9 10.7 14.8 -4.1 90 108 A A H 3X S+ 0 0 0 -4,-1.7 4,-1.7 2,-0.2 -1,-0.3 0.826 109.5 47.6 -62.6 -38.2 13.0 13.4 -6.7 91 109 A V H X S+ 0 0 6 -4,-2.6 4,-1.7 1,-0.2 3,-0.6 0.932 113.8 49.5 -63.3 -42.4 9.9 17.7 -8.3 93 111 A D H 3< S+ 0 0 25 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.922 110.7 48.6 -63.2 -43.9 13.6 18.4 -7.8 94 112 A S H 3< S+ 0 0 1 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.669 119.8 38.1 -69.1 -17.3 14.5 17.1 -11.2 95 113 A V H << S+ 0 0 3 -4,-0.9 3,-0.4 -3,-0.6 -1,-0.2 0.613 97.1 77.5-112.8 -18.4 11.9 19.1 -13.0 96 114 A A S >< S+ 0 0 36 -4,-1.7 3,-1.9 1,-0.2 -2,-0.1 0.910 84.2 61.4 -64.6 -39.0 11.8 22.3 -11.1 97 115 A P T 3 S+ 0 0 85 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.834 106.7 47.0 -59.1 -32.6 14.9 24.0 -12.5 98 116 A L T 3 S+ 0 0 63 -3,-0.4 2,-0.4 -4,-0.1 -2,-0.1 0.093 92.2 107.4 -98.5 20.6 13.4 23.9 -16.0 99 117 A I < - 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