==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 17-MAY-07 2PZ8 . COMPND 2 MOLECULE: NH(3)-DEPENDENT NAD(+) SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR H.M.MCDONALD,P.S.PRUETT,C.DEIVANAYAGAM,I.I.PROTASEVICH,W.M.C . 560 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22317.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 377 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 0 0.0 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 . 16 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 237 42.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 3.0 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 6 2 0 0 4 0 2 2 0 2 0 2 0 0 0 4 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 1 2 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 . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 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 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 0 142 0, 0.0 5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 92.5 26.6 -44.6 -1.3 2 2 A T > - 0 0 73 1,-0.1 4,-2.1 4,-0.0 5,-0.2 -0.221 360.0-105.5 -67.4 165.1 26.4 -42.0 1.5 3 3 A L H > S+ 0 0 55 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.929 124.8 54.5 -59.2 -42.4 25.1 -38.6 0.7 4 4 A Q H > S+ 0 0 40 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.879 110.1 47.1 -56.9 -39.4 28.7 -37.3 1.0 5 5 A E H > S+ 0 0 87 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.816 110.0 51.3 -73.3 -32.2 29.7 -39.9 -1.5 6 6 A Q H X S+ 0 0 99 -4,-2.1 4,-3.1 2,-0.2 -2,-0.2 0.890 111.6 49.1 -70.7 -38.6 26.9 -39.1 -3.9 7 7 A I H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.925 109.5 51.0 -65.2 -45.2 27.9 -35.4 -3.7 8 8 A M H <>S+ 0 0 30 -4,-2.2 5,-2.6 -5,-0.2 -1,-0.2 0.904 115.5 43.2 -59.1 -41.5 31.6 -36.3 -4.4 9 9 A K H ><5S+ 0 0 150 -4,-1.9 3,-1.6 3,-0.2 -2,-0.2 0.948 112.8 50.3 -69.9 -50.1 30.6 -38.3 -7.4 10 10 A A H 3<5S+ 0 0 51 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.859 114.9 44.7 -57.4 -37.2 28.1 -35.8 -8.7 11 11 A L T 3<5S- 0 0 17 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.360 110.1-122.3 -91.0 5.6 30.6 -33.0 -8.5 12 12 A H T < 5 + 0 0 65 -3,-1.6 2,-0.3 1,-0.2 -3,-0.2 0.827 44.8 178.4 57.9 39.0 33.5 -35.1 -10.0 13 13 A V < - 0 0 16 -5,-2.6 -1,-0.2 -6,-0.2 172,-0.1 -0.518 20.6-157.1 -76.9 134.2 35.7 -34.7 -7.0 14 14 A Q - 0 0 57 170,-0.5 172,-0.2 -2,-0.3 223,-0.1 -0.949 5.6-155.2-111.3 108.5 39.1 -36.4 -7.0 15 15 A P S S+ 0 0 63 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.846 84.5 29.9 -51.0 -39.5 40.3 -36.9 -3.4 16 16 A V S S+ 0 0 128 -3,-0.1 2,-0.3 2,-0.0 173,-0.0 -0.986 77.3 175.8-126.4 134.9 43.9 -37.0 -4.5 17 17 A I - 0 0 36 -2,-0.4 3,-0.1 -3,-0.0 0, 0.0 -0.907 32.3-132.4-135.6 164.9 45.3 -35.2 -7.6 18 18 A D > - 0 0 87 -2,-0.3 4,-2.7 1,-0.1 3,-0.2 -0.976 21.5-150.4-116.5 109.0 48.5 -34.5 -9.4 19 19 A P H > S+ 0 0 31 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.827 94.7 51.0 -49.3 -42.4 48.6 -30.7 -10.1 20 20 A K H > S+ 0 0 125 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.926 113.4 45.9 -64.7 -42.8 50.6 -31.0 -13.3 21 21 A A H > S+ 0 0 38 -3,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.891 110.9 51.9 -66.6 -41.8 48.2 -33.6 -14.6 22 22 A E H X S+ 0 0 2 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.915 109.2 50.4 -61.5 -43.3 45.1 -31.6 -13.7 23 23 A I H X S+ 0 0 20 -4,-2.2 4,-2.2 -5,-0.2 5,-0.3 0.898 110.6 50.4 -60.8 -41.5 46.5 -28.5 -15.5 24 24 A R H X S+ 0 0 98 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.923 112.8 45.2 -62.3 -47.4 47.2 -30.7 -18.6 25 25 A K H X S+ 0 0 80 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.878 115.3 46.8 -66.0 -39.4 43.6 -32.1 -18.6 26 26 A R H X S+ 0 0 1 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.827 113.3 46.9 -75.1 -32.7 42.0 -28.8 -18.0 27 27 A V H X S+ 0 0 2 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.903 112.9 51.7 -72.6 -40.2 44.0 -26.9 -20.6 28 28 A D H X S+ 0 0 56 -4,-2.3 4,-3.0 -5,-0.3 -2,-0.2 0.886 106.8 54.4 -60.8 -40.8 43.2 -29.8 -23.0 29 29 A F H X S+ 0 0 5 -4,-1.9 4,-2.8 2,-0.2 5,-0.3 0.941 106.5 49.6 -59.6 -48.7 39.5 -29.5 -22.2 30 30 A L H X S+ 0 0 0 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.916 114.8 45.7 -57.7 -42.4 39.5 -25.8 -23.1 31 31 A K H X S+ 0 0 9 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.914 112.8 49.2 -67.1 -44.2 41.2 -26.6 -26.4 32 32 A D H X S+ 0 0 73 -4,-3.0 4,-1.3 2,-0.2 -2,-0.2 0.915 113.6 45.6 -63.7 -43.9 39.0 -29.6 -27.2 33 33 A Y H >X S+ 0 0 0 -4,-2.8 4,-1.4 -5,-0.2 3,-0.7 0.967 113.0 48.2 -65.8 -51.3 35.8 -27.7 -26.6 34 34 A V H 3X>S+ 0 0 9 -4,-2.1 4,-1.8 -5,-0.3 5,-1.0 0.854 107.7 56.5 -58.7 -35.2 36.7 -24.6 -28.5 35 35 A K H 3<5S+ 0 0 115 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.864 105.0 53.3 -63.6 -34.6 37.9 -26.7 -31.5 36 36 A K H <<5S+ 0 0 75 -4,-1.3 522,-1.7 -3,-0.7 -1,-0.2 0.841 113.7 41.7 -68.1 -34.8 34.4 -28.2 -31.6 37 37 A T H <5S- 0 0 19 -4,-1.4 523,-0.4 520,-0.2 524,-0.2 0.678 97.1-131.9 -88.7 -21.4 32.7 -24.8 -31.7 38 38 A G T <5 + 0 0 62 -4,-1.8 -3,-0.2 1,-0.2 -4,-0.1 0.753 51.6 155.5 74.0 21.8 34.9 -23.0 -34.2 39 39 A A < - 0 0 12 -5,-1.0 114,-0.2 1,-0.1 -1,-0.2 -0.331 50.3-125.0 -77.3 165.8 35.1 -20.0 -31.8 40 40 A K - 0 0 109 112,-3.1 34,-1.5 111,-0.1 2,-0.3 0.345 67.5 -65.2 -95.5 5.7 38.0 -17.6 -31.9 41 41 A G E -a 74 0A 0 111,-0.5 113,-2.9 32,-0.3 2,-0.3 -0.992 61.5 -61.2 149.2-155.7 39.0 -17.8 -28.2 42 42 A F E -ab 75 154A 0 32,-1.7 34,-2.2 -2,-0.3 2,-0.3 -0.873 23.9-157.1-131.5 163.2 37.8 -17.1 -24.7 43 43 A V E +ab 76 155A 0 111,-2.0 113,-2.2 -2,-0.3 2,-0.3 -0.989 18.3 172.1-138.1 142.3 36.7 -14.2 -22.5 44 44 A L E -a 77 0A 5 32,-1.8 34,-2.9 -2,-0.3 2,-0.4 -0.966 33.6-119.6-157.2 137.6 36.7 -14.0 -18.7 45 45 A G E -a 78 0A 14 -2,-0.3 2,-0.6 111,-0.3 34,-0.2 -0.626 26.8-153.8 -76.6 128.7 36.2 -11.6 -15.9 46 46 A I + 0 0 2 32,-2.3 34,-0.4 -2,-0.4 49,-0.1 -0.927 20.5 170.6-107.8 114.0 39.3 -11.3 -13.7 47 47 A S - 0 0 54 -2,-0.6 44,-0.2 2,-0.2 -1,-0.1 0.609 54.3-108.2 -98.0 -16.2 38.5 -10.2 -10.2 48 48 A G S S+ 0 0 0 1,-0.5 2,-0.2 43,-0.2 158,-0.1 0.292 83.6 123.5 100.8 -7.2 41.8 -10.7 -8.4 49 49 A G S > S- 0 0 19 1,-0.1 4,-1.9 160,-0.0 -1,-0.5 -0.486 76.0-105.1 -86.8 159.6 40.3 -13.6 -6.7 50 50 A Q H > S+ 0 0 12 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.854 111.1 51.4 -48.8 -51.8 41.6 -17.2 -6.7 51 51 A D H > S+ 0 0 24 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.914 114.8 39.7 -60.4 -48.3 39.1 -18.8 -9.1 52 52 A S H > S+ 0 0 8 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.812 113.0 57.6 -72.4 -29.1 39.4 -16.3 -12.0 53 53 A T H X S+ 0 0 0 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.940 114.0 38.3 -64.3 -45.3 43.1 -16.1 -11.5 54 54 A L H X S+ 0 0 1 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.941 118.2 47.3 -70.7 -47.9 43.5 -19.8 -12.0 55 55 A A H X S+ 0 0 0 -4,-2.8 4,-1.7 -5,-0.2 -2,-0.2 0.851 111.5 53.8 -62.4 -34.5 40.8 -20.1 -14.8 56 56 A G H X S+ 0 0 0 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.912 107.5 47.8 -67.3 -43.7 42.4 -17.1 -16.5 57 57 A R H X S+ 0 0 53 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.899 110.3 53.3 -65.0 -38.6 45.9 -18.6 -16.6 58 58 A L H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.887 109.0 49.9 -62.9 -37.9 44.5 -21.9 -17.9 59 59 A A H X S+ 0 0 0 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.864 110.1 48.7 -68.1 -39.6 42.8 -20.0 -20.7 60 60 A Q H X S+ 0 0 2 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.911 111.4 50.4 -68.1 -40.7 45.9 -18.1 -21.7 61 61 A L H X S+ 0 0 31 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.909 110.1 52.3 -62.3 -40.2 47.9 -21.3 -21.7 62 62 A A H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.942 109.9 44.9 -62.0 -51.5 45.2 -22.9 -24.0 63 63 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.862 111.3 53.9 -64.6 -34.2 45.1 -20.2 -26.6 64 64 A E H X S+ 0 0 66 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.909 111.5 46.0 -65.8 -39.3 48.9 -20.1 -26.8 65 65 A E H X S+ 0 0 53 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.898 110.5 53.2 -68.8 -38.4 48.9 -23.8 -27.4 66 66 A I H <>S+ 0 0 15 -4,-2.6 5,-2.8 1,-0.2 3,-0.3 0.926 110.8 47.0 -61.4 -44.4 46.2 -23.4 -30.0 67 67 A R H ><5S+ 0 0 96 -4,-2.6 3,-1.6 1,-0.2 -1,-0.2 0.896 109.7 53.6 -65.2 -38.4 48.3 -20.9 -31.8 68 68 A N H 3<5S+ 0 0 147 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.780 104.2 56.1 -67.3 -24.2 51.4 -23.1 -31.5 69 69 A E T 3<5S- 0 0 110 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.361 131.1 -94.8 -87.6 5.4 49.4 -25.9 -33.1 70 70 A G T < 5S+ 0 0 72 -3,-1.6 -3,-0.2 1,-0.2 -2,-0.1 0.526 85.6 125.7 95.6 8.0 48.7 -23.7 -36.1 71 71 A G < - 0 0 42 -5,-2.8 2,-0.5 -6,-0.2 -1,-0.2 -0.150 60.3-115.2 -90.5-173.5 45.3 -22.4 -35.0 72 72 A N + 0 0 111 2,-0.0 2,-0.3 -2,-0.0 -5,-0.0 -0.985 48.8 140.8-126.8 117.6 43.8 -18.9 -34.4 73 73 A A - 0 0 4 -2,-0.5 2,-0.3 -10,-0.1 -32,-0.3 -0.994 24.2-172.1-158.1 151.0 42.8 -18.0 -30.9 74 74 A T E -a 41 0A 39 -34,-1.5 -32,-1.7 -2,-0.3 2,-0.5 -0.990 12.6-148.4-143.3 149.0 42.8 -15.1 -28.4 75 75 A F E -a 42 0A 0 -2,-0.3 27,-1.8 -34,-0.2 2,-0.6 -0.985 10.2-162.8-120.2 128.0 42.0 -14.7 -24.7 76 76 A I E -ac 43 102A 11 -34,-2.2 -32,-1.8 -2,-0.5 2,-0.5 -0.946 4.1-158.1-113.7 117.8 40.6 -11.4 -23.4 77 77 A A E -ac 44 103A 0 25,-3.3 27,-1.7 -2,-0.6 2,-0.5 -0.795 14.5-158.1 -91.6 131.0 40.8 -10.8 -19.6 78 78 A V E -ac 45 104A 0 -34,-2.9 -32,-2.3 -2,-0.5 2,-0.5 -0.943 13.6-148.0-122.8 125.9 38.2 -8.3 -18.4 79 79 A R E - c 0 105A 10 25,-3.0 27,-3.0 -2,-0.5 -32,-0.1 -0.740 17.9-177.8 -82.8 127.3 38.2 -6.2 -15.3 80 80 A L + 0 0 5 -2,-0.5 27,-0.1 -34,-0.4 -1,-0.1 -0.446 12.0 166.0-126.9 60.5 34.6 -5.6 -14.2 81 81 A P - 0 0 13 0, 0.0 27,-2.4 0, 0.0 2,-0.7 -0.343 38.0-131.5 -74.9 158.8 34.6 -3.4 -11.1 82 82 A Y S S- 0 0 26 25,-0.2 25,-0.1 26,-0.2 -2,-0.0 -0.958 78.2 -47.8-105.8 107.4 31.5 -1.7 -9.7 83 83 A K S S- 0 0 114 -2,-0.7 2,-0.7 2,-0.1 25,-0.1 -0.379 127.9 -3.7 60.1-137.2 32.8 1.9 -9.3 84 84 A V S S- 0 0 137 -3,-0.1 2,-0.4 23,-0.1 -2,-0.0 -0.767 81.1-134.5 -88.6 117.4 36.2 1.7 -7.6 85 85 A Q > - 0 0 18 -2,-0.7 3,-1.7 1,-0.1 4,-0.2 -0.572 6.3-137.2 -75.8 127.8 37.0 -1.9 -6.6 86 86 A K T 3 S+ 0 0 153 -2,-0.4 3,-0.3 1,-0.3 -1,-0.1 0.832 102.3 34.6 -48.4 -43.4 38.3 -2.3 -3.1 87 87 A D T >> S+ 0 0 22 1,-0.2 4,-1.5 -40,-0.1 3,-0.7 -0.203 70.3 137.5-111.3 42.2 41.0 -4.7 -4.1 88 88 A E H <> S+ 0 0 59 -3,-1.7 4,-2.5 1,-0.3 5,-0.2 0.853 71.2 62.5 -53.4 -36.0 41.9 -3.4 -7.5 89 89 A D H 3> S+ 0 0 108 -3,-0.3 4,-2.0 1,-0.2 -1,-0.3 0.912 102.0 48.4 -58.9 -43.4 45.6 -4.0 -6.6 90 90 A D H <> S+ 0 0 9 -3,-0.7 4,-1.9 1,-0.2 -1,-0.2 0.839 109.6 53.7 -66.3 -31.4 45.0 -7.8 -6.2 91 91 A A H X S+ 0 0 0 -4,-1.5 4,-2.4 -44,-0.2 -43,-0.2 0.915 108.2 49.0 -68.4 -41.3 43.2 -7.8 -9.6 92 92 A Q H X S+ 0 0 80 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.876 109.3 53.1 -65.0 -35.2 46.2 -6.1 -11.2 93 93 A L H X S+ 0 0 36 -4,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.885 108.6 49.8 -66.2 -38.3 48.5 -8.7 -9.6 94 94 A A H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 3,-0.3 0.921 109.0 52.0 -65.9 -43.3 46.3 -11.4 -11.1 95 95 A L H X S+ 0 0 25 -4,-2.4 4,-2.3 1,-0.2 5,-0.4 0.890 106.2 54.4 -59.8 -39.5 46.6 -9.8 -14.5 96 96 A Q H < S+ 0 0 117 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.842 113.3 42.7 -63.4 -33.0 50.4 -9.7 -14.1 97 97 A F H < S+ 0 0 33 -4,-1.4 -2,-0.2 -3,-0.3 -1,-0.2 0.882 113.5 50.4 -79.7 -41.7 50.3 -13.5 -13.5 98 98 A I H < S- 0 0 0 -4,-2.9 -2,-0.2 -5,-0.1 -3,-0.2 0.879 81.7-161.8 -65.2 -39.6 47.8 -14.3 -16.2 99 99 A Q < - 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