==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 29-DEC-07 2VKU . COMPND 2 MOLECULE: CYTOCHROME P450 51; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.N.EDDINE,J.P.VON KRIES,M.V.PODUST,L.M.PODUST . 444 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19385.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 309 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 8.6 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 18 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 183 41.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 5 1 0 1 0 1 0 1 2 1 0 2 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 RESIDUES PER ALPHA HELIX . 1 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 . 2 2 1 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 1 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 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 6 A L 0 0 91 0, 0.0 2,-0.1 0, 0.0 35,-0.1 0.000 360.0 360.0 360.0 111.7 -8.0 50.0 40.2 2 7 A P - 0 0 79 0, 0.0 35,-0.6 0, 0.0 2,-0.3 -0.459 360.0-141.6 -77.9 151.2 -9.0 46.6 41.7 3 8 A R B -a 37 0A 148 33,-0.1 35,-0.2 -2,-0.1 4,-0.1 -0.791 20.5 -98.8-114.7 156.5 -6.5 44.5 43.6 4 9 A V - 0 0 0 33,-2.3 3,-0.4 -2,-0.3 24,-0.1 -0.297 46.9-103.1 -67.6 155.7 -5.9 40.7 43.8 5 10 A S S S+ 0 0 54 1,-0.2 -1,-0.1 22,-0.2 26,-0.0 -0.056 94.5 56.2 -70.8 177.5 -7.4 38.8 46.7 6 11 A G + 0 0 59 1,-0.2 -1,-0.2 10,-0.0 2,-0.2 0.517 65.0 160.0 77.2 5.4 -5.4 37.6 49.7 7 12 A G - 0 0 18 -3,-0.4 2,-1.4 1,-0.1 6,-0.2 -0.430 43.1-135.7 -64.9 129.2 -4.0 41.0 50.7 8 13 A H > - 0 0 47 4,-4.1 3,-1.4 -2,-0.2 2,-0.5 -0.155 37.3-123.2 -79.6 43.7 -2.8 41.1 54.3 9 14 A D T 3 S+ 0 0 143 -2,-1.4 3,-0.3 1,-0.3 -1,-0.2 -0.363 95.0 25.0 58.3-107.2 -4.4 44.4 54.8 10 15 A E T 3 S+ 0 0 162 -2,-0.5 -1,-0.3 1,-0.2 3,-0.1 0.848 133.3 38.5 -53.8 -44.2 -1.7 46.8 56.0 11 16 A H S X S- 0 0 115 -3,-1.4 30,-2.8 1,-0.3 3,-1.4 0.625 93.6-160.6 -85.8 -16.1 1.2 44.9 54.4 12 17 A G B 3 -B 40 0A 4 -3,-0.3 -4,-4.1 1,-0.2 -1,-0.3 -0.548 64.4 -26.7 71.6-127.4 -0.8 44.1 51.3 13 18 A H T 3> S+ 0 0 2 26,-2.9 4,-2.3 -2,-0.3 -1,-0.2 0.120 101.4 117.7-108.8 21.4 0.8 41.1 49.5 14 19 A L H <> S+ 0 0 16 -3,-1.4 4,-1.3 1,-0.2 -1,-0.2 0.901 75.6 47.5 -53.9 -48.6 4.3 41.7 50.8 15 20 A E H 4 S+ 0 0 102 1,-0.2 4,-0.3 -3,-0.2 -1,-0.2 0.887 112.9 47.9 -64.6 -38.8 4.6 38.4 52.7 16 21 A E H >> S+ 0 0 42 1,-0.2 4,-3.3 2,-0.2 3,-1.1 0.866 108.5 56.4 -68.4 -34.5 3.2 36.4 49.7 17 22 A F H 3< S+ 0 0 3 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.808 105.9 51.5 -65.8 -29.1 5.7 38.2 47.5 18 23 A R T 3< S+ 0 0 59 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.468 124.5 24.9 -86.7 -3.5 8.5 37.1 49.7 19 24 A T T <4 S+ 0 0 88 -3,-1.1 406,-0.3 -4,-0.3 -2,-0.2 0.655 137.7 11.9-128.2 -39.8 7.5 33.4 49.6 20 25 A D X + 0 0 79 -4,-3.3 4,-2.0 -5,-0.2 5,-0.2 -0.490 62.6 159.3-143.1 67.1 5.5 32.7 46.5 21 26 A P H > S+ 0 0 6 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.880 77.9 53.2 -59.0 -38.4 5.8 35.6 44.1 22 27 A I H > S+ 0 0 52 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.895 108.1 49.5 -65.9 -39.4 4.9 33.5 41.0 23 28 A G H > S+ 0 0 22 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.905 112.6 49.1 -65.1 -39.4 1.7 32.2 42.7 24 29 A L H X S+ 0 0 0 -4,-2.0 4,-1.8 -8,-0.2 -2,-0.2 0.944 112.2 46.1 -63.9 -49.9 0.8 35.8 43.6 25 30 A M H X S+ 0 0 0 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.848 112.1 51.8 -63.3 -35.6 1.3 37.2 40.1 26 31 A Q H X S+ 0 0 55 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.880 108.1 51.0 -68.8 -38.6 -0.5 34.3 38.5 27 32 A R H X S+ 0 0 55 -4,-2.0 4,-2.7 1,-0.2 5,-0.3 0.851 105.3 57.7 -67.2 -33.2 -3.5 34.9 40.8 28 33 A V H X S+ 0 0 1 -4,-1.8 4,-2.7 2,-0.2 5,-0.3 0.906 111.9 40.9 -62.2 -41.2 -3.5 38.5 39.8 29 34 A R H X S+ 0 0 40 -4,-1.4 4,-2.5 3,-0.2 -2,-0.2 0.923 114.4 51.1 -72.7 -45.4 -3.9 37.5 36.2 30 35 A D H < S+ 0 0 118 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.890 121.7 34.5 -57.8 -40.5 -6.4 34.8 36.9 31 36 A E H < S+ 0 0 89 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.879 135.2 18.7 -84.0 -40.9 -8.5 37.2 38.9 32 37 A L H >< S- 0 0 51 -4,-2.7 3,-0.7 -5,-0.3 -3,-0.2 0.466 90.7-141.6-114.3 -2.5 -8.0 40.5 37.0 33 38 A G T 3< - 0 0 27 -4,-2.5 -1,-0.3 -5,-0.3 -2,-0.1 -0.505 65.7 -7.6 84.0-147.6 -6.7 39.7 33.6 34 39 A D T 3 S+ 0 0 49 -2,-0.2 15,-2.1 1,-0.2 2,-0.4 0.626 134.1 37.1 -65.4 -19.0 -4.1 41.7 31.6 35 40 A V E < S+ C 0 48A 14 -3,-0.7 2,-0.3 13,-0.2 13,-0.2 -0.939 74.1 140.3-140.2 116.2 -3.9 44.5 34.1 36 41 A G E - C 0 47A 0 11,-2.2 11,-2.5 -2,-0.4 2,-0.3 -0.854 32.4-130.0-142.8 177.3 -4.1 44.0 37.8 37 42 A T E +aC 3 46A 0 -35,-0.6 -33,-2.3 -2,-0.3 2,-0.3 -0.951 17.4 174.5-137.8 156.2 -2.6 45.2 41.1 38 43 A F E - C 0 45A 0 7,-1.8 7,-2.4 -2,-0.3 2,-0.4 -0.954 25.7-126.0-149.6 158.0 -1.0 44.1 44.3 39 44 A Q E - C 0 44A 32 -2,-0.3 -26,-2.9 5,-0.2 2,-0.6 -0.892 9.8-159.0-118.4 146.5 0.6 46.0 47.1 40 45 A L E > S-BC 12 43A 1 3,-2.2 3,-2.1 -2,-0.4 2,-0.4 -0.878 76.0 -63.4-116.8 90.5 4.0 45.8 48.8 41 46 A A T 3 S- 0 0 32 -30,-2.8 -28,-0.1 -2,-0.6 136,-0.1 -0.520 121.6 -13.3 64.3-119.4 3.1 47.6 52.1 42 47 A G T 3 S+ 0 0 79 -2,-0.4 -1,-0.3 -3,-0.1 2,-0.2 0.636 115.8 101.8 -87.1 -13.7 2.2 51.1 50.9 43 48 A K E < -C 40 0A 96 -3,-2.1 -3,-2.2 133,-0.1 2,-0.5 -0.509 65.2-140.2 -75.5 134.2 3.6 50.7 47.4 44 49 A Q E -C 39 0A 51 -2,-0.2 295,-2.8 293,-0.2 2,-0.5 -0.813 14.1-163.6 -95.8 129.6 1.2 50.1 44.6 45 50 A V E -Cd 38 339A 0 -7,-2.4 -7,-1.8 -2,-0.5 2,-0.8 -0.950 6.1-158.7-119.0 116.4 2.2 47.6 41.9 46 51 A V E -Cd 37 340A 0 293,-3.4 295,-2.8 -2,-0.5 2,-0.6 -0.823 14.9-156.0 -93.4 109.1 0.4 47.5 38.6 47 52 A L E -Cd 36 341A 3 -11,-2.5 -11,-2.2 -2,-0.8 2,-0.3 -0.778 7.2-163.7 -93.0 120.4 1.1 44.1 37.0 48 53 A L E +Cd 35 342A 0 293,-3.1 295,-0.6 -2,-0.6 2,-0.3 -0.778 14.7 163.7-102.9 143.7 0.8 43.8 33.2 49 54 A S + 0 0 3 -15,-2.1 4,-0.5 -2,-0.3 3,-0.1 -0.975 33.7 52.5-152.4 160.2 0.4 40.6 31.3 50 55 A G S > S- 0 0 6 -2,-0.3 4,-2.5 3,-0.1 5,-0.2 -0.012 90.9 -74.4 92.6 158.2 -0.7 39.5 27.8 51 56 A S H > S+ 0 0 55 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.900 126.4 48.0 -56.4 -51.3 0.6 40.8 24.4 52 57 A H H > S+ 0 0 120 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.945 117.3 40.8 -58.1 -52.7 -1.1 44.1 24.3 53 58 A A H > S+ 0 0 0 -4,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.884 114.8 51.8 -66.0 -40.2 -0.1 45.2 27.9 54 59 A N H X S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 5,-0.3 0.903 106.0 54.8 -65.2 -38.7 3.4 43.8 27.6 55 60 A E H X S+ 0 0 64 -4,-2.5 4,-1.8 -5,-0.2 -1,-0.2 0.919 106.6 51.4 -60.9 -41.1 4.0 45.7 24.3 56 61 A F H X S+ 0 0 59 -4,-1.6 4,-0.8 -5,-0.2 3,-0.3 0.953 112.5 47.4 -57.2 -49.0 3.1 48.9 26.2 57 62 A F H >< S+ 0 0 0 -4,-2.1 3,-0.9 1,-0.2 -2,-0.2 0.946 115.1 42.7 -56.2 -55.9 5.6 48.0 28.9 58 63 A F H 3< S+ 0 0 0 -4,-3.0 328,-0.9 1,-0.2 329,-0.5 0.648 114.8 49.6 -71.2 -17.2 8.5 47.1 26.5 59 64 A R H 3< S+ 0 0 133 -4,-1.8 2,-0.3 -3,-0.3 -1,-0.2 0.492 85.7 111.7 -98.1 -4.8 7.9 50.1 24.2 60 65 A A << - 0 0 8 -3,-0.9 2,-0.1 -4,-0.8 -3,-0.0 -0.535 67.9-128.3 -73.9 126.6 7.8 52.6 27.0 61 66 A G >> - 0 0 15 -2,-0.3 3,-2.4 1,-0.1 4,-2.3 -0.355 25.3-107.5 -71.4 155.0 10.7 55.0 27.1 62 67 A D T 34 S+ 0 0 37 1,-0.3 6,-0.2 2,-0.2 -1,-0.1 0.622 118.2 65.5 -59.3 -10.9 12.6 55.4 30.4 63 68 A D T 34 S+ 0 0 143 1,-0.1 -1,-0.3 3,-0.1 3,-0.2 0.677 111.5 31.6 -85.2 -18.1 11.0 58.8 30.7 64 69 A D T <4 S+ 0 0 77 -3,-2.4 260,-2.9 1,-0.3 261,-0.5 0.780 134.9 26.2-102.7 -42.6 7.5 57.3 31.1 65 70 A L E < S-E 323 0A 0 -4,-2.3 -1,-0.3 258,-0.2 2,-0.3 -0.935 85.4-159.4-124.5 101.9 8.4 54.1 32.9 66 71 A D E -E 322 0A 25 256,-2.6 256,-2.3 -2,-0.5 -3,-0.1 -0.630 22.3-165.3 -88.9 139.9 11.7 54.6 34.7 67 72 A Q >> + 0 0 47 -2,-0.3 3,-1.7 254,-0.2 4,-0.6 0.672 70.0 97.9 -90.0 -21.0 14.0 51.8 35.9 68 73 A A T 34 S+ 0 0 67 1,-0.3 3,-0.3 -6,-0.2 -1,-0.1 0.809 99.5 11.6 -31.4 -69.6 15.8 54.3 38.1 69 74 A K T 34 S+ 0 0 178 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.146 100.9 101.1-104.5 20.8 14.2 53.6 41.5 70 75 A A T <4 S+ 0 0 0 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.712 85.2 42.9 -76.9 -20.2 12.4 50.4 40.4 71 76 A Y >X + 0 0 56 -4,-0.6 3,-2.3 -3,-0.3 4,-0.6 -0.562 61.9 166.7-126.6 69.2 15.0 48.1 42.1 72 77 A P T 34 S+ 0 0 26 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.688 72.7 69.8 -56.7 -19.9 15.8 49.6 45.5 73 78 A F T 34 S+ 0 0 15 1,-0.2 4,-0.3 2,-0.1 99,-0.1 0.711 94.6 56.7 -72.6 -16.9 17.6 46.4 46.5 74 79 A M T X> S+ 0 0 18 -3,-2.3 4,-2.7 1,-0.2 3,-0.9 0.762 87.4 74.5 -85.2 -27.2 20.4 47.1 44.0 75 80 A T H 3X S+ 0 0 61 -4,-0.6 4,-2.0 -3,-0.3 -1,-0.2 0.908 96.7 47.3 -54.8 -46.6 21.4 50.5 45.4 76 81 A P H 34 S+ 0 0 5 0, 0.0 -1,-0.3 0, 0.0 4,-0.2 0.734 115.4 50.2 -68.4 -17.5 23.2 49.2 48.5 77 82 A I H <4 S+ 0 0 0 -3,-0.9 -2,-0.2 -4,-0.3 -3,-0.1 0.916 114.4 37.3 -85.5 -50.5 24.9 46.6 46.2 78 83 A F H < S- 0 0 27 -4,-2.7 -3,-0.2 1,-0.1 169,-0.1 0.813 126.0-101.4 -70.9 -28.5 26.2 48.9 43.4 79 84 A G < - 0 0 8 -4,-2.0 5,-0.2 -5,-0.5 -2,-0.1 0.207 10.8-123.2 112.6 127.6 27.0 51.4 46.0 80 85 A E S S+ 0 0 108 1,-0.3 2,-3.4 -4,-0.2 -3,-0.0 0.992 109.4 61.7 -59.4 -61.7 25.3 54.6 47.3 81 86 A G S S+ 0 0 57 2,-0.1 2,-0.3 158,-0.0 -1,-0.3 -0.355 88.7 120.4 -66.8 72.5 28.5 56.6 46.7 82 87 A V - 0 0 25 -2,-3.4 -3,-0.1 -3,-0.1 158,-0.0 -0.933 66.6-139.9-137.0 158.6 28.3 55.8 43.0 83 88 A V + 0 0 77 -2,-0.3 2,-1.4 1,-0.1 3,-0.4 -0.246 52.7 137.7-111.4 40.7 28.0 57.8 39.7 84 89 A F + 0 0 55 1,-0.2 -1,-0.1 -5,-0.2 7,-0.1 -0.161 28.7 120.6 -77.9 41.7 25.6 55.3 38.2 85 90 A D + 0 0 141 -2,-1.4 2,-0.3 2,-0.1 -1,-0.2 0.374 37.6 117.7 -87.1 4.0 23.7 58.3 37.0 86 91 A A S S- 0 0 29 -3,-0.4 5,-0.2 1,-0.1 -3,-0.0 -0.586 82.3-102.4 -73.1 127.7 24.2 57.0 33.5 87 92 A S >> - 0 0 59 -2,-0.3 4,-2.3 1,-0.2 3,-1.4 -0.188 32.4-112.3 -48.0 140.8 20.9 56.3 31.9 88 93 A P H 3> S+ 0 0 24 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.768 123.5 54.6 -50.3 -22.2 20.3 52.5 32.0 89 94 A E H 3> S+ 0 0 93 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.838 104.2 52.0 -78.7 -35.2 20.6 52.7 28.3 90 95 A R H <> S+ 0 0 104 -3,-1.4 4,-2.5 2,-0.2 -1,-0.2 0.903 109.3 51.2 -66.1 -41.8 24.0 54.5 28.6 91 96 A R H X S+ 0 0 83 -4,-2.3 4,-2.7 2,-0.2 5,-0.3 0.955 108.8 49.1 -59.3 -52.8 25.1 51.6 30.8 92 97 A K H X S+ 0 0 43 -4,-1.8 4,-2.6 1,-0.2 -1,-0.2 0.909 111.0 53.2 -53.4 -42.3 24.0 49.0 28.4 93 98 A E H X S+ 0 0 100 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.921 109.7 45.9 -60.8 -47.1 25.9 50.9 25.7 94 99 A M H X S+ 0 0 85 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.934 113.2 48.9 -64.0 -46.6 29.2 51.1 27.6 95 100 A L H X>S+ 0 0 38 -4,-2.7 4,-2.8 2,-0.2 5,-0.9 0.939 111.6 50.9 -58.8 -46.7 29.1 47.4 28.6 96 101 A H H X5S+ 0 0 72 -4,-2.6 4,-1.9 -5,-0.3 5,-0.5 0.960 111.7 45.2 -55.1 -56.8 28.4 46.4 25.0 97 102 A N H <5S+ 0 0 79 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.786 117.5 45.9 -60.8 -28.1 31.2 48.4 23.5 98 103 A A H <5S- 0 0 35 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.867 138.6 -7.3 -84.2 -37.6 33.6 47.2 26.1 99 104 A A H <5S+ 0 0 1 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.545 120.0 64.8-138.2 -9.9 32.8 43.5 26.1 100 105 A L << + 0 0 16 -4,-1.9 -3,-0.2 -5,-0.9 -4,-0.1 0.195 61.2 131.2-108.2 19.4 29.8 42.5 24.0 101 106 A R >> - 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