==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/LIGASE INHIBITOR 05-MAY-11 3RUX . COMPND 2 MOLECULE: BIRA BIFUNCTIONAL PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR T.W.GEDERS,B.C.FINZEL . 526 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21452.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 406 77.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 123 23.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 7 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.3 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 . 52 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 114 21.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.5 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 2 0 0 0 2 2 2 0 0 0 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 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 PARALLEL BRIDGES PER LADDER . 0 2 3 9 3 0 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 . 2 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 2 A T > 0 0 163 0, 0.0 3,-0.9 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 -44.2 -9.0 8.5 29.3 2 3 A D G > + 0 0 122 1,-0.2 3,-0.9 2,-0.2 4,-0.2 0.779 360.0 64.8 -67.5 -26.2 -12.6 7.7 30.1 3 4 A R G > S+ 0 0 62 1,-0.2 3,-1.7 2,-0.2 -1,-0.2 0.743 85.5 73.3 -69.2 -21.4 -12.4 4.6 27.9 4 5 A D G X S+ 0 0 85 -3,-0.9 3,-1.8 1,-0.3 -1,-0.2 0.869 89.9 58.5 -58.2 -36.1 -9.8 3.2 30.3 5 6 A R G < S+ 0 0 199 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.618 103.7 53.5 -68.6 -12.2 -12.7 2.5 32.7 6 7 A L G < S+ 0 0 60 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.238 95.2 77.2-104.0 11.3 -14.2 0.4 29.9 7 8 A R < + 0 0 14 -3,-1.8 -1,-0.2 174,-0.1 -2,-0.1 -0.474 56.2 167.7-124.7 60.7 -11.1 -1.7 29.5 8 9 A P - 0 0 82 0, 0.0 174,-0.1 0, 0.0 -3,-0.0 -0.338 43.9 -94.7 -66.6 158.3 -10.9 -4.3 32.4 9 10 A P - 0 0 85 0, 0.0 174,-0.1 0, 0.0 2,-0.1 -0.232 41.1 -97.0 -72.7 162.5 -8.2 -7.0 31.9 10 11 A L - 0 0 18 172,-0.1 2,-0.8 1,-0.1 3,-0.1 -0.398 28.1-127.3 -71.2 155.5 -8.9 -10.4 30.4 11 12 A D > - 0 0 79 1,-0.2 4,-2.3 -2,-0.1 5,-0.2 -0.861 24.9-176.6-106.8 94.9 -9.6 -13.3 32.7 12 13 A E H > S+ 0 0 56 -2,-0.8 4,-2.5 1,-0.2 5,-0.2 0.895 81.2 52.9 -59.5 -44.1 -7.1 -16.0 31.6 13 14 A R H > S+ 0 0 70 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.923 110.4 47.3 -58.3 -46.8 -8.3 -18.6 34.0 14 15 A S H > S+ 0 0 38 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.914 111.1 51.0 -62.8 -44.8 -12.0 -18.2 33.0 15 16 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.931 112.0 47.4 -58.6 -46.7 -11.1 -18.4 29.3 16 17 A R H X S+ 0 0 88 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.927 109.9 52.9 -59.2 -47.1 -9.1 -21.6 29.9 17 18 A D H < S+ 0 0 123 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.888 117.5 38.2 -55.3 -42.0 -12.0 -23.1 31.9 18 19 A Q H < S+ 0 0 99 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.876 124.5 35.9 -75.4 -39.7 -14.4 -22.4 29.1 19 20 A L H < S+ 0 0 1 -4,-2.8 7,-0.6 -5,-0.2 2,-0.5 0.571 104.5 64.5-103.5 -13.7 -12.2 -23.2 26.1 20 21 A I S < S+ 0 0 62 -4,-2.4 2,-0.3 -5,-0.2 7,-0.1 -0.963 82.3 49.2-118.3 122.7 -10.0 -26.1 27.1 21 22 A G S > S- 0 0 42 -2,-0.5 3,-2.2 5,-0.4 5,-0.1 -0.875 93.7 -9.4 145.5-176.3 -11.5 -29.5 27.8 22 23 A A T 3 S+ 0 0 115 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 -0.152 125.9 24.1 -49.5 136.9 -14.0 -32.1 26.5 23 24 A G T 3 S+ 0 0 84 1,-0.2 2,-0.4 2,-0.0 -1,-0.3 0.276 108.1 90.0 90.4 -11.4 -16.0 -30.8 23.5 24 25 A S < - 0 0 38 -3,-2.2 -3,-0.4 2,-0.1 -1,-0.2 -0.930 60.6-154.0-122.5 146.2 -13.3 -28.2 22.5 25 26 A G + 0 0 44 -2,-0.4 2,-0.3 -3,-0.1 -5,-0.1 0.540 61.3 111.2 -93.0 -9.3 -10.3 -28.4 20.2 26 27 A W - 0 0 11 -7,-0.6 -5,-0.4 1,-0.1 29,-0.2 -0.509 41.5-177.4 -70.4 130.7 -8.2 -25.8 21.8 27 28 A R + 0 0 117 27,-2.5 2,-0.3 1,-0.3 28,-0.2 0.677 63.7 14.7-102.8 -23.7 -5.2 -27.3 23.5 28 29 A Q E -a 55 0A 76 26,-1.3 28,-2.8 24,-0.1 2,-0.4 -0.989 56.5-173.9-156.3 141.0 -3.5 -24.3 25.1 29 30 A L E +a 56 0A 1 -2,-0.3 2,-0.4 26,-0.2 28,-0.2 -0.969 7.3 175.4-144.4 126.2 -4.4 -20.7 25.9 30 31 A D E -a 57 0A 36 26,-1.8 28,-3.2 -2,-0.4 2,-0.5 -0.991 16.8-156.2-130.7 140.3 -2.2 -17.9 27.3 31 32 A V E -a 58 0A 30 -2,-0.4 2,-0.4 26,-0.2 28,-0.2 -0.972 16.4-167.5-110.1 122.6 -2.8 -14.3 27.9 32 33 A V E -a 59 0A 48 26,-2.9 28,-2.7 -2,-0.5 29,-0.4 -0.866 25.1-135.2-108.7 145.8 0.3 -12.1 27.9 33 34 A A E S- 0 0 81 -2,-0.4 28,-0.6 1,-0.2 2,-0.3 0.905 84.8 -6.9 -60.8 -39.6 0.4 -8.5 29.2 34 35 A Q E +a 61 0A 122 26,-0.2 2,-0.3 25,-0.1 -1,-0.2 -0.995 61.5 159.7-160.9 143.7 2.5 -7.4 26.1 35 36 A T E -a 62 0A 25 26,-1.2 28,-2.5 -2,-0.3 29,-0.4 -0.971 43.0-116.1-156.5 169.4 4.3 -8.6 23.0 36 37 A G S S- 0 0 25 -2,-0.3 28,-2.0 1,-0.3 2,-0.3 0.946 98.0 -13.5 -71.6 -51.2 5.6 -7.4 19.7 37 38 A S > - 0 0 7 26,-0.1 4,-2.3 28,-0.1 -1,-0.3 -0.885 49.3-152.6-157.7 120.5 3.4 -9.6 17.6 38 39 A T H > S+ 0 0 5 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.857 102.9 54.1 -62.3 -34.3 1.3 -12.6 18.6 39 40 A N H > S+ 0 0 5 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.934 108.8 47.5 -63.8 -45.4 1.6 -14.0 15.1 40 41 A A H > S+ 0 0 28 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.902 109.9 55.0 -61.6 -40.3 5.4 -13.7 15.2 41 42 A D H X S+ 0 0 50 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.922 109.9 43.4 -60.6 -47.8 5.4 -15.4 18.6 42 43 A L H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.865 113.2 52.6 -68.0 -36.0 3.5 -18.5 17.5 43 44 A L H X S+ 0 0 33 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.892 108.9 51.0 -63.5 -38.9 5.6 -18.7 14.3 44 45 A A H X S+ 0 0 55 -4,-2.3 4,-0.9 2,-0.2 -2,-0.2 0.894 108.0 51.2 -66.5 -42.0 8.7 -18.6 16.5 45 46 A R H ><>S+ 0 0 72 -4,-2.1 5,-2.4 1,-0.2 3,-1.0 0.939 111.9 47.6 -57.6 -47.4 7.4 -21.4 18.7 46 47 A A H ><5S+ 0 0 21 -4,-2.2 3,-1.6 1,-0.3 -2,-0.2 0.868 106.6 57.8 -61.5 -37.3 6.7 -23.5 15.6 47 48 A A H 3<5S+ 0 0 88 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.661 105.2 50.9 -70.5 -17.3 10.2 -22.7 14.3 48 49 A S T <<5S- 0 0 117 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.197 132.3 -88.4-105.0 13.9 11.7 -24.2 17.4 49 50 A G T < 5S+ 0 0 70 -3,-1.6 -3,-0.2 1,-0.3 -2,-0.1 0.427 75.2 148.4 104.9 1.7 9.7 -27.4 17.1 50 51 A A < - 0 0 39 -5,-2.4 2,-1.0 -6,-0.2 -1,-0.3 -0.402 49.1-129.0 -72.8 142.6 6.5 -26.7 19.0 51 52 A D + 0 0 96 1,-0.1 -1,-0.1 -2,-0.1 35,-0.1 -0.816 32.1 175.4 -86.6 102.2 3.2 -28.3 17.9 52 53 A I > + 0 0 1 -2,-1.0 3,-2.2 -10,-0.1 34,-0.6 0.335 27.9 131.7 -96.4 7.6 1.1 -25.1 17.8 53 54 A D B 3 S+b 86 0A 49 1,-0.3 34,-0.2 34,-0.1 -26,-0.1 -0.425 85.7 3.8 -60.1 126.5 -2.1 -26.8 16.4 54 55 A G T 3 S+ 0 0 6 32,-2.4 -27,-2.5 1,-0.3 -26,-1.3 0.647 97.9 141.2 71.9 14.7 -5.0 -25.5 18.6 55 56 A V E < -a 28 0A 2 -3,-2.2 31,-1.6 -28,-0.2 2,-0.4 -0.780 35.2-159.0 -92.9 132.1 -2.7 -23.2 20.5 56 57 A V E -aC 29 85A 0 -28,-2.8 -26,-1.8 -2,-0.4 2,-0.4 -0.933 10.4-175.6-114.9 131.3 -4.1 -19.8 21.4 57 58 A L E -aC 30 84A 2 27,-2.6 27,-2.2 -2,-0.4 2,-0.4 -0.986 5.2-175.6-125.6 121.4 -2.1 -16.7 22.3 58 59 A I E -aC 31 83A 0 -28,-3.2 -26,-2.9 -2,-0.4 2,-0.5 -0.951 6.7-160.5-117.5 135.1 -3.9 -13.5 23.4 59 60 A A E -aC 32 82A 0 23,-2.7 23,-0.5 -2,-0.4 -26,-0.2 -0.957 16.7-155.9-118.5 130.5 -2.1 -10.2 24.1 60 61 A E E S+ 0 0 21 -28,-2.7 18,-2.8 -2,-0.5 20,-0.4 0.856 90.7 15.2 -65.2 -36.3 -3.5 -7.4 26.2 61 62 A H E -a 34 0A 41 -28,-0.6 -26,-1.2 -29,-0.4 2,-0.4 -0.987 66.5-161.8-139.3 148.2 -1.2 -5.0 24.3 62 63 A Q E -a 35 0A 13 -2,-0.3 3,-0.4 -28,-0.2 13,-0.3 -0.976 5.3-176.9-138.2 121.4 0.8 -5.4 21.1 63 64 A T S S+ 0 0 79 -28,-2.5 -27,-0.2 -2,-0.4 -26,-0.1 0.621 81.4 28.9 -99.6 -17.3 3.7 -3.1 20.3 64 65 A A S S+ 0 0 60 -28,-2.0 -1,-0.2 -29,-0.4 10,-0.1 -0.307 81.1 177.6-138.1 51.2 4.9 -4.1 16.9 65 66 A G E -J 73 0B 11 8,-0.7 8,-1.2 -3,-0.4 2,-0.4 -0.135 18.5-137.0 -58.9 151.8 1.8 -5.5 15.3 66 67 A R E -J 72 0B 94 6,-0.3 6,-0.3 76,-0.0 2,-0.2 -0.920 16.9-172.7-116.5 137.2 1.9 -6.8 11.7 67 68 A G > - 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