==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 29-MAY-09 3HMQ . COMPND 2 MOLECULE: NH(3)-DEPENDENT NAD(+) SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM; . AUTHOR A.S.HALAVATY,Z.WAWRZAK,T.SKARINA,O.ONOPRIYENKO,S.N.PETERSON, . 262 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14072.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 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 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 13 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 42.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.7 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 1 0 0 0 1 1 1 1 0 2 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 1 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 PARALLEL BRIDGES PER LADDER . 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 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 X 0 0 157 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 129.9 -47.0 57.5 0.7 2 2 A T > - 0 0 77 1,-0.1 4,-2.1 4,-0.0 5,-0.1 -0.302 360.0-110.5 -78.0 168.3 -47.3 54.1 -1.0 3 3 A L H > S+ 0 0 50 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.901 120.5 55.9 -68.4 -37.2 -45.2 51.1 0.1 4 4 A Q H > S+ 0 0 32 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.925 108.3 48.0 -58.8 -43.9 -43.3 51.3 -3.2 5 5 A Q H > S+ 0 0 100 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.897 111.4 50.2 -64.2 -40.4 -42.4 54.9 -2.4 6 6 A E H X S+ 0 0 97 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.905 111.6 47.8 -63.1 -43.2 -41.3 54.0 1.2 7 7 A I H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 6,-0.2 0.935 112.8 48.2 -63.7 -48.2 -39.1 51.1 -0.1 8 8 A I H X>S+ 0 0 33 -4,-2.5 5,-1.2 1,-0.2 4,-1.2 0.918 114.5 46.0 -58.4 -47.1 -37.4 53.4 -2.7 9 9 A Q H <5S+ 0 0 137 -4,-2.4 3,-0.4 1,-0.2 -2,-0.2 0.920 111.5 51.6 -64.2 -43.8 -36.8 56.1 -0.2 10 10 A A H <5S+ 0 0 60 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.865 116.3 39.9 -61.7 -38.0 -35.4 53.7 2.5 11 11 A L H <5S- 0 0 8 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.577 105.4-126.7 -90.4 -11.4 -32.9 52.2 0.0 12 12 A G T <5 + 0 0 40 -4,-1.2 -3,-0.2 -3,-0.4 2,-0.1 0.629 49.0 163.1 75.9 19.1 -32.0 55.4 -1.7 13 13 A A < - 0 0 9 -5,-1.2 -1,-0.2 -6,-0.2 174,-0.1 -0.429 20.5-161.5 -77.2 142.7 -32.7 54.2 -5.2 14 14 A K - 0 0 98 172,-0.4 174,-0.2 -2,-0.1 3,-0.1 -0.887 26.9-123.4-120.4 151.9 -33.1 56.5 -8.2 15 15 A P S S+ 0 0 67 0, 0.0 2,-0.3 0, 0.0 212,-0.1 0.795 96.3 15.5 -61.3 -33.8 -34.8 55.9 -11.7 16 16 A H - 0 0 150 2,-0.0 2,-0.3 -3,-0.0 175,-0.0 -0.993 67.1-168.4-142.9 149.0 -31.6 56.9 -13.5 17 17 A I - 0 0 23 -2,-0.3 3,-0.1 -3,-0.1 170,-0.0 -0.931 26.1-125.7-134.5 157.4 -27.9 57.4 -12.6 18 18 A N > - 0 0 84 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 -0.934 24.2-152.8 -99.6 110.1 -24.7 58.9 -14.3 19 19 A P H > S+ 0 0 30 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.891 92.3 49.8 -56.3 -45.4 -22.2 56.0 -14.1 20 20 A E H > S+ 0 0 119 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.899 112.6 49.4 -60.0 -39.8 -19.0 58.1 -14.0 21 21 A E H > S+ 0 0 92 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.892 112.2 47.1 -64.2 -43.3 -20.6 60.2 -11.2 22 22 A E H X S+ 0 0 2 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.860 108.8 53.9 -70.6 -36.3 -21.5 57.1 -9.2 23 23 A I H X S+ 0 0 6 -4,-2.6 4,-2.5 -5,-0.2 5,-0.2 0.959 113.5 43.9 -58.9 -49.5 -18.1 55.6 -9.6 24 24 A R H X S+ 0 0 88 -4,-2.0 4,-3.0 -5,-0.2 5,-0.3 0.913 110.1 54.7 -63.6 -43.2 -16.5 58.8 -8.3 25 25 A R H X S+ 0 0 111 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.929 113.0 43.2 -54.8 -49.1 -19.1 59.1 -5.4 26 26 A S H X S+ 0 0 1 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.915 115.6 47.0 -63.9 -46.9 -18.2 55.5 -4.2 27 27 A V H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.929 114.2 46.9 -63.0 -47.0 -14.5 55.9 -4.6 28 28 A D H X S+ 0 0 74 -4,-3.0 4,-2.5 2,-0.2 -1,-0.2 0.808 109.1 55.7 -65.6 -32.4 -14.4 59.3 -2.8 29 29 A F H X S+ 0 0 96 -4,-1.7 4,-2.1 -5,-0.3 -1,-0.2 0.945 109.4 46.3 -62.3 -50.2 -16.6 57.9 0.0 30 30 A L H X S+ 0 0 2 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.913 115.1 47.1 -58.9 -44.9 -14.1 55.1 0.7 31 31 A K H X S+ 0 0 18 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.922 111.4 49.3 -63.8 -45.0 -11.2 57.6 0.6 32 32 A A H X S+ 0 0 55 -4,-2.5 4,-1.3 2,-0.2 -1,-0.2 0.853 110.5 51.8 -64.4 -36.9 -12.9 60.2 2.9 33 33 A Y H >X S+ 0 0 88 -4,-2.1 4,-1.2 2,-0.2 3,-0.5 0.960 110.8 47.1 -64.0 -50.5 -13.7 57.4 5.4 34 34 A L H 3< S+ 0 0 4 -4,-2.2 3,-0.3 1,-0.2 6,-0.3 0.874 110.3 52.9 -57.5 -41.3 -10.1 56.2 5.5 35 35 A K H 3< S+ 0 0 121 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.791 105.4 55.6 -66.8 -27.5 -8.8 59.7 5.9 36 36 A T H << S+ 0 0 93 -4,-1.3 -1,-0.2 -3,-0.5 -2,-0.2 0.795 116.3 35.9 -73.4 -29.8 -11.1 60.3 8.9 37 37 A Y S >< S+ 0 0 92 -4,-1.2 3,-2.3 -3,-0.3 -1,-0.3 -0.717 74.8 179.2-122.6 75.0 -9.7 57.2 10.7 38 38 A P T 3 S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.550 72.5 70.5 -64.4 -9.6 -6.0 57.4 9.7 39 39 A F T 3 S+ 0 0 122 2,-0.0 2,-0.3 -4,-0.0 -4,-0.1 0.661 79.9 95.9 -73.3 -18.7 -5.0 54.3 11.8 40 40 A L < + 0 0 17 -3,-2.3 115,-0.2 -6,-0.3 114,-0.1 -0.587 44.4 165.9 -73.8 132.7 -7.0 52.2 9.2 41 41 A K + 0 0 57 113,-2.8 36,-2.3 112,-0.3 2,-0.3 0.535 50.1 53.9-123.5 -13.2 -4.7 50.8 6.5 42 42 A S E -ab 77 155A 6 112,-1.7 114,-1.7 34,-0.2 2,-0.5 -0.950 51.3-153.7-135.7 147.1 -6.7 48.2 4.6 43 43 A L E -ab 78 156A 2 34,-1.7 36,-3.2 -2,-0.3 2,-0.4 -0.980 26.6-160.5-108.5 126.7 -9.9 47.5 2.7 44 44 A V E +ab 79 157A 0 112,-2.7 114,-2.8 -2,-0.5 2,-0.3 -0.934 15.4 168.6-114.9 131.2 -10.9 43.8 3.0 45 45 A L E -a 80 0A 3 34,-2.4 36,-2.5 -2,-0.4 2,-0.3 -0.960 33.1-131.1-149.2 128.0 -13.3 42.1 0.5 46 46 A G E -a 81 0A 18 112,-0.3 2,-0.4 -2,-0.3 36,-0.2 -0.586 30.7-161.8 -70.8 128.7 -14.4 38.6 -0.3 47 47 A I E +a 82 0A 7 34,-2.4 36,-0.5 -2,-0.3 47,-0.1 -0.934 24.9 165.2-118.1 139.8 -14.2 38.1 -4.1 48 48 A S - 0 0 72 -2,-0.4 46,-0.3 2,-0.2 47,-0.1 0.484 60.9-100.8-126.1 -11.9 -16.0 35.4 -6.1 49 49 A G S S+ 0 0 4 1,-0.4 2,-0.1 45,-0.2 -2,-0.0 0.366 82.6 131.1 96.8 -0.8 -15.9 36.5 -9.7 50 50 A G S > S- 0 0 30 1,-0.1 4,-2.0 156,-0.0 -1,-0.4 -0.374 72.0-105.2 -80.6 163.7 -19.5 37.6 -9.4 51 51 A Q H > S+ 0 0 18 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.921 113.5 48.0 -50.9 -55.7 -20.8 41.0 -10.5 52 52 A D H > S+ 0 0 23 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.906 115.2 41.8 -61.9 -46.9 -21.2 42.7 -7.1 53 53 A S H > S+ 0 0 9 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.823 112.2 55.8 -72.2 -31.1 -17.8 41.7 -5.6 54 54 A T H X S+ 0 0 1 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.941 112.5 43.2 -63.7 -45.1 -16.0 42.5 -8.9 55 55 A L H X S+ 0 0 2 -4,-2.4 4,-2.3 -5,-0.2 5,-0.2 0.953 116.1 45.2 -63.8 -53.0 -17.6 46.1 -8.8 56 56 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.854 113.5 52.7 -60.7 -34.0 -16.9 46.7 -5.1 57 57 A G H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.908 109.1 47.6 -67.6 -43.6 -13.3 45.3 -5.5 58 58 A K H X S+ 0 0 46 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.930 114.0 47.1 -63.8 -45.0 -12.5 47.6 -8.5 59 59 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.890 112.7 50.3 -62.8 -42.0 -13.8 50.7 -6.6 60 60 A S H X S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.2 -2,-0.2 0.889 110.1 48.6 -63.4 -43.9 -11.9 49.7 -3.4 61 61 A Q H X S+ 0 0 13 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.878 110.9 51.1 -65.6 -38.9 -8.6 49.2 -5.2 62 62 A X H X S+ 0 0 42 -4,-2.0 4,-2.5 2,-0.2 5,-0.3 0.932 109.7 50.7 -61.6 -46.5 -9.1 52.6 -6.9 63 63 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.934 115.2 42.4 -54.9 -51.6 -9.7 54.2 -3.5 64 64 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.921 113.5 51.3 -62.3 -47.2 -6.6 52.7 -2.0 65 65 A A H X S+ 0 0 38 -4,-2.9 4,-1.7 1,-0.2 -2,-0.2 0.892 113.7 44.2 -59.8 -44.5 -4.4 53.4 -5.1 66 66 A E H X S+ 0 0 47 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.933 114.3 47.9 -64.7 -48.7 -5.3 57.0 -5.2 67 67 A L H X S+ 0 0 5 -4,-2.3 4,-2.7 -5,-0.3 6,-0.4 0.889 110.6 53.4 -63.1 -37.3 -5.0 57.6 -1.4 68 68 A R H X S+ 0 0 50 -4,-2.6 4,-1.7 2,-0.2 5,-0.3 0.887 111.3 45.0 -63.5 -42.1 -1.6 55.9 -1.5 69 69 A E H < S+ 0 0 172 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.919 115.7 47.3 -69.3 -42.4 -0.3 58.2 -4.2 70 70 A E H < S+ 0 0 117 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.891 125.1 28.6 -64.7 -41.9 -1.7 61.3 -2.6 71 71 A T H < S- 0 0 68 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.601 95.6-130.3 -95.7 -17.6 -0.4 60.5 0.9 72 72 A G < + 0 0 52 -4,-1.7 2,-1.1 -5,-0.3 -3,-0.2 0.600 55.6 149.9 72.5 14.5 2.7 58.5 0.0 73 73 A D > - 0 0 42 -6,-0.4 3,-1.5 -5,-0.3 -1,-0.2 -0.657 26.2-177.4 -86.2 96.2 1.5 55.8 2.5 74 74 A N T 3 S+ 0 0 125 -2,-1.1 -1,-0.2 1,-0.3 -6,-0.1 0.554 75.5 73.2 -72.1 -6.0 2.8 52.5 1.2 75 75 A A T 3 S+ 0 0 52 -7,-0.1 -1,-0.3 2,-0.0 2,-0.2 0.686 71.4 104.6 -76.8 -21.3 1.1 50.6 4.1 76 76 A L < + 0 0 6 -3,-1.5 2,-0.3 -12,-0.1 -34,-0.2 -0.459 52.5 171.9 -62.9 130.6 -2.4 51.3 2.4 77 77 A Q E -a 42 0A 57 -36,-2.3 -34,-1.7 -2,-0.2 2,-0.5 -0.999 36.0-143.4-148.3 139.7 -3.6 48.0 0.9 78 78 A F E -a 43 0A 0 -2,-0.3 27,-1.4 -36,-0.2 2,-0.6 -0.918 25.7-159.4 -98.7 126.2 -6.7 46.6 -0.8 79 79 A I E -ac 44 105A 2 -36,-3.2 -34,-2.4 -2,-0.5 2,-0.4 -0.933 4.7-163.3-116.3 108.7 -7.0 42.9 0.3 80 80 A A E -ac 45 106A 0 25,-2.6 27,-2.6 -2,-0.6 2,-0.5 -0.735 10.0-158.3 -86.4 136.7 -9.1 40.5 -1.9 81 81 A V E -ac 46 107A 0 -36,-2.5 -34,-2.4 -2,-0.4 2,-0.5 -0.974 8.9-152.8-125.4 118.1 -10.0 37.3 -0.2 82 82 A R E -ac 47 108A 59 25,-3.3 27,-2.9 -2,-0.5 -34,-0.1 -0.784 13.9-172.5 -83.4 130.9 -11.1 34.1 -2.1 83 83 A L + 0 0 14 -36,-0.5 27,-0.1 -2,-0.5 25,-0.1 -0.467 9.4 175.5-126.5 61.6 -13.4 32.1 0.2 84 84 A P - 0 0 26 0, 0.0 27,-1.8 0, 0.0 2,-1.0 -0.318 33.1-130.3 -67.8 148.4 -14.0 28.7 -1.4 85 85 A Y S S- 0 0 49 25,-0.2 25,-0.1 26,-0.2 -2,-0.0 -0.865 80.6 -19.7 -95.5 96.9 -16.0 26.0 0.4 86 86 A G S S- 0 0 6 -2,-1.0 2,-2.1 1,-0.1 25,-0.1 0.016 98.9 -58.9 90.7 163.5 -13.6 23.1 -0.1 87 87 A V S S+ 0 0 143 1,-0.1 2,-0.3 23,-0.1 -1,-0.1 -0.612 72.5 156.9 -78.2 81.3 -10.7 22.4 -2.5 88 88 A Q - 0 0 86 -2,-2.1 -1,-0.1 1,-0.3 -3,-0.1 -0.488 52.9 -98.5-111.1 59.2 -13.1 22.8 -5.5 89 89 A A - 0 0 97 -2,-0.3 2,-0.4 1,-0.1 -1,-0.3 -0.072 53.6 -63.5 62.3-159.4 -10.6 23.6 -8.3 90 90 A D - 0 0 90 -3,-0.1 2,-0.4 4,-0.0 -1,-0.1 -0.974 47.2-138.2-130.7 118.5 -9.9 27.2 -9.6 91 91 A E > - 0 0 114 -2,-0.4 4,-1.9 1,-0.1 3,-0.2 -0.609 2.7-146.1 -85.7 132.6 -12.7 29.2 -11.2 92 92 A Q H > S+ 0 0 123 -2,-0.4 4,-2.8 1,-0.2 5,-0.2 0.799 96.6 58.2 -62.3 -36.7 -12.1 31.3 -14.3 93 93 A D H > S+ 0 0 79 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.913 108.6 46.9 -62.4 -41.1 -14.6 34.1 -13.4 94 94 A C H > S+ 0 0 8 -46,-0.3 4,-2.3 -3,-0.2 -2,-0.2 0.916 112.7 49.2 -66.1 -42.8 -12.7 34.7 -10.2 95 95 A Q H X S+ 0 0 71 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.903 111.9 48.9 -63.2 -40.0 -9.3 34.7 -12.0 96 96 A D H X S+ 0 0 41 -4,-2.8 4,-1.7 2,-0.2 -1,-0.2 0.860 109.5 52.0 -67.1 -37.0 -10.7 37.2 -14.6 97 97 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.901 109.3 50.4 -65.2 -42.8 -12.0 39.5 -11.9 98 98 A I H X S+ 0 0 27 -4,-2.3 4,-2.8 1,-0.2 -2,-0.2 0.903 108.4 52.3 -60.2 -43.8 -8.6 39.4 -10.2 99 99 A A H < S+ 0 0 60 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.863 113.3 45.1 -60.7 -35.6 -6.9 40.3 -13.6 100 100 A F H < S+ 0 0 28 -4,-1.7 -2,-0.2 1,-0.1 -1,-0.2 0.893 118.1 41.2 -75.0 -42.4 -9.3 43.3 -13.9 101 101 A I H < S- 0 0 2 -4,-2.4 -2,-0.2 -5,-0.1 -3,-0.2 0.856 85.0-154.6 -74.7 -36.5 -9.0 44.6 -10.4 102 102 A Q < - 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