==== 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 23-JAN-05 1WXF . COMPND 2 MOLECULE: NH(3)-DEPENDENT NAD(+) SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.JAUCH,A.HUMM,R.HUBER,M.C.WAHL . 255 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13676.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 7.1 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 . 0 0.0 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 . 14 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 111 43.5 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 2 0 0 1 1 0 0 0 1 0 0 1 0 1 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 2 A T > 0 0 111 0, 0.0 4,-1.3 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 163.3 20.6 -13.4 11.4 2 3 A L H > + 0 0 47 2,-0.2 4,-2.4 1,-0.2 3,-0.3 0.924 360.0 51.5 -61.5 -47.9 24.2 -13.3 12.6 3 4 A Q H > S+ 0 0 38 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.921 110.6 48.5 -56.6 -45.8 25.5 -11.6 9.5 4 5 A Q H > S+ 0 0 131 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.792 109.5 55.1 -65.2 -26.2 22.8 -8.9 9.8 5 6 A Q H X S+ 0 0 122 -4,-1.3 4,-2.2 -3,-0.3 -2,-0.2 0.911 107.9 47.0 -72.6 -43.5 23.8 -8.5 13.4 6 7 A I H X S+ 0 0 1 -4,-2.4 4,-2.3 2,-0.2 6,-0.2 0.930 108.9 55.3 -63.0 -46.5 27.5 -7.9 12.6 7 8 A I H X>S+ 0 0 30 -4,-2.4 5,-1.6 1,-0.2 4,-0.7 0.910 111.3 44.3 -52.4 -47.7 26.5 -5.3 9.8 8 9 A K H ><5S+ 0 0 182 -4,-1.5 3,-0.5 1,-0.2 -1,-0.2 0.896 111.0 53.3 -66.4 -42.3 24.5 -3.3 12.3 9 10 A A H 3<5S+ 0 0 52 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.853 116.5 38.6 -63.2 -35.1 27.1 -3.5 15.1 10 11 A L H 3<5S- 0 0 3 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.479 105.6-127.3 -94.3 -3.8 29.8 -2.2 12.8 11 12 A G T <<5 + 0 0 42 -4,-0.7 -3,-0.2 -3,-0.5 -4,-0.1 0.748 48.2 166.1 65.0 26.2 27.6 0.3 11.0 12 13 A A < - 0 0 10 -5,-1.6 -1,-0.2 -6,-0.2 172,-0.1 -0.411 21.2-154.4 -76.2 149.3 28.5 -0.9 7.6 13 14 A K - 0 0 80 170,-0.4 172,-0.2 -2,-0.1 3,-0.1 -0.912 23.3-126.1-123.2 151.1 26.4 0.0 4.5 14 15 A P S S+ 0 0 85 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.845 96.0 3.7 -61.9 -36.0 26.0 -1.8 1.1 15 16 A Q - 0 0 158 -3,-0.0 2,-0.3 2,-0.0 173,-0.0 -0.994 68.6-163.6-151.0 151.0 27.1 1.3 -0.7 16 17 A I - 0 0 19 -2,-0.3 2,-0.7 -3,-0.1 3,-0.1 -0.922 25.7-117.9-135.9 160.5 28.3 4.8 0.1 17 18 A N > - 0 0 88 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 -0.899 23.4-149.5 -98.6 115.0 28.7 8.1 -1.5 18 19 A A H > S+ 0 0 14 -2,-0.7 4,-2.6 1,-0.2 5,-0.2 0.924 94.5 48.2 -48.5 -56.5 32.5 8.9 -1.5 19 20 A E H > S+ 0 0 127 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.898 113.6 48.4 -54.6 -43.8 32.0 12.7 -1.3 20 21 A E H > S+ 0 0 92 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.886 112.2 47.2 -66.0 -40.2 29.5 12.4 1.5 21 22 A E H X S+ 0 0 1 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.845 109.2 54.3 -71.3 -33.5 31.7 10.0 3.5 22 23 A I H X S+ 0 0 7 -4,-2.6 4,-2.3 -5,-0.2 -2,-0.2 0.963 112.2 45.7 -60.9 -49.4 34.8 12.2 3.1 23 24 A R H X S+ 0 0 84 -4,-2.1 4,-3.0 -5,-0.2 5,-0.4 0.898 108.2 54.3 -60.9 -46.1 32.8 15.1 4.5 24 25 A R H X S+ 0 0 109 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.914 112.3 45.7 -55.9 -43.8 31.3 13.1 7.4 25 26 A S H X S+ 0 0 1 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.915 114.4 46.5 -66.7 -45.4 34.8 12.2 8.5 26 27 A V H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 -2,-0.2 0.932 114.6 45.5 -64.9 -48.1 36.3 15.6 8.1 27 28 A D H X S+ 0 0 76 -4,-3.0 4,-3.3 2,-0.2 5,-0.2 0.835 110.3 56.2 -64.8 -33.1 33.5 17.5 9.9 28 29 A F H X S+ 0 0 90 -4,-1.7 4,-2.3 -5,-0.4 -2,-0.2 0.981 111.4 42.6 -60.0 -55.3 33.6 14.8 12.6 29 30 A L H X S+ 0 0 2 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.931 117.3 46.9 -56.2 -49.4 37.3 15.6 13.2 30 31 A K H X S+ 0 0 14 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.920 111.3 51.2 -60.2 -45.7 36.8 19.3 12.9 31 32 A S H X S+ 0 0 65 -4,-3.3 4,-1.4 1,-0.2 -1,-0.2 0.879 109.2 51.4 -60.8 -38.1 33.8 19.2 15.3 32 33 A Y H X S+ 0 0 74 -4,-2.3 4,-1.0 -5,-0.2 3,-0.3 0.943 110.3 47.1 -64.4 -49.8 35.8 17.3 17.9 33 34 A L H < S+ 0 0 8 -4,-2.2 3,-0.5 1,-0.2 6,-0.3 0.871 111.1 52.4 -60.5 -38.9 38.7 19.7 17.9 34 35 A Q H < S+ 0 0 111 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.802 105.5 54.4 -68.7 -29.3 36.3 22.7 18.2 35 36 A T H < S+ 0 0 86 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.707 117.0 38.0 -76.2 -21.3 34.6 21.1 21.2 36 37 A Y >< + 0 0 99 -4,-1.0 3,-2.4 -3,-0.5 -1,-0.3 -0.672 68.5 178.3-131.7 77.0 38.0 20.8 23.0 37 38 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.609 74.1 72.5 -55.8 -15.9 40.1 23.9 22.1 38 39 A F T 3 S+ 0 0 138 2,-0.0 2,-0.4 114,-0.0 -5,-0.1 0.667 79.5 90.6 -75.9 -12.1 42.9 22.7 24.3 39 40 A I < + 0 0 16 -3,-2.4 113,-0.2 -6,-0.3 112,-0.1 -0.705 48.3 168.8 -82.7 129.1 43.7 20.1 21.7 40 41 A K + 0 0 98 111,-3.4 36,-2.3 -2,-0.4 2,-0.3 0.598 53.2 35.9-116.5 -15.4 46.1 21.4 19.1 41 42 A S E -ab 76 152A 0 110,-1.4 112,-1.7 34,-0.2 2,-0.5 -0.982 55.7-140.5-146.5 155.6 47.2 18.5 17.0 42 43 A L E -ab 77 153A 2 34,-1.5 36,-3.1 -2,-0.3 2,-0.5 -0.939 24.3-158.4-109.1 128.0 46.2 15.2 15.5 43 44 A V E +ab 78 154A 0 110,-2.5 112,-3.1 -2,-0.5 2,-0.3 -0.939 16.1 169.2-114.9 130.0 48.8 12.4 15.7 44 45 A L E -a 79 0A 4 34,-2.0 36,-3.1 -2,-0.5 2,-0.4 -1.000 32.7-124.6-140.8 139.2 48.8 9.4 13.3 45 46 A G E -a 80 0A 17 110,-0.5 2,-0.6 -2,-0.3 36,-0.2 -0.677 25.1-149.2 -82.1 131.7 51.2 6.6 12.5 46 47 A I E +a 81 0A 8 34,-3.4 36,-0.5 -2,-0.4 45,-0.1 -0.911 27.4 163.0-105.7 121.0 52.1 6.5 8.8 47 48 A S - 0 0 84 -2,-0.6 44,-0.2 2,-0.2 -1,-0.1 0.528 56.3-111.2-111.4 -12.5 52.9 3.0 7.5 48 49 A G S S+ 0 0 5 1,-0.4 2,-0.1 42,-0.2 -2,-0.1 0.335 79.3 124.3 95.3 -6.5 52.5 3.6 3.7 49 50 A G S > S- 0 0 29 1,-0.1 4,-2.1 154,-0.0 -1,-0.4 -0.382 76.3-102.3 -86.1 166.6 49.4 1.4 3.7 50 51 A Q H > S+ 0 0 18 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.909 114.1 50.6 -49.2 -57.2 45.9 2.2 2.5 51 52 A D H > S+ 0 0 27 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.906 114.0 40.5 -54.2 -52.7 44.3 2.8 5.8 52 53 A S H > S+ 0 0 6 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.841 113.5 55.8 -69.4 -31.3 46.8 5.2 7.3 53 54 A T H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.945 111.7 42.6 -64.8 -46.4 47.2 7.1 4.0 54 55 A L H X S+ 0 0 2 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.931 116.6 47.6 -64.8 -45.9 43.4 7.7 3.8 55 56 A A H X S+ 0 0 0 -4,-2.4 4,-2.0 -5,-0.2 -2,-0.2 0.915 111.2 51.9 -61.8 -42.9 43.3 8.6 7.5 56 57 A G H X S+ 0 0 0 -4,-3.0 4,-2.4 1,-0.2 5,-0.2 0.930 109.1 49.4 -59.4 -46.3 46.3 10.9 7.2 57 58 A K H X S+ 0 0 37 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.920 110.6 50.2 -60.2 -45.0 44.7 12.8 4.2 58 59 A L H X S+ 0 0 0 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.856 110.2 51.3 -63.4 -34.7 41.5 13.3 6.1 59 60 A C H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.949 109.1 48.5 -68.5 -47.1 43.3 14.7 9.1 60 61 A Q H X S+ 0 0 5 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.877 110.3 53.5 -61.1 -36.2 45.3 17.2 7.1 61 62 A M H X S+ 0 0 41 -4,-2.0 4,-2.3 -5,-0.2 -1,-0.2 0.904 108.1 49.4 -64.1 -42.3 42.1 18.3 5.4 62 63 A A H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.908 114.1 45.4 -63.7 -42.7 40.4 18.9 8.7 63 64 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.926 111.0 53.1 -67.1 -45.6 43.4 20.9 10.0 64 65 A N H X S+ 0 0 74 -4,-2.9 4,-1.8 1,-0.2 -2,-0.2 0.934 112.0 45.2 -55.8 -47.7 43.7 22.9 6.8 65 66 A E H X S+ 0 0 41 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.902 110.3 53.5 -65.5 -41.3 40.0 24.0 6.9 66 67 A L H X S+ 0 0 3 -4,-2.0 4,-2.9 1,-0.2 5,-0.5 0.920 107.5 52.1 -59.9 -43.6 40.1 24.9 10.6 67 68 A R H X S+ 0 0 63 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.930 113.1 43.3 -57.7 -49.3 43.1 27.2 10.1 68 69 A L H < S+ 0 0 155 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.933 119.8 42.7 -62.1 -46.8 41.4 29.1 7.3 69 70 A E H < S+ 0 0 118 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.778 129.3 23.6 -73.1 -31.4 38.0 29.3 9.1 70 71 A T H < S- 0 0 70 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.563 90.3-131.4-112.5 -13.1 39.3 30.1 12.6 71 72 A G < + 0 0 57 -4,-2.1 2,-1.1 -5,-0.5 -4,-0.2 0.562 53.9 150.0 72.8 6.7 42.6 31.7 11.9 72 73 A N > - 0 0 68 -6,-0.5 3,-0.8 1,-0.2 -1,-0.2 -0.630 23.6-176.8 -77.6 102.7 44.1 29.5 14.6 73 74 A E T 3 + 0 0 178 -2,-1.1 -1,-0.2 1,-0.2 -6,-0.1 0.602 69.4 70.6 -77.5 -13.5 47.7 29.0 13.4 74 75 A S T 3 S+ 0 0 51 -7,-0.0 -1,-0.2 2,-0.0 2,-0.2 0.574 71.3 105.8 -82.8 -8.6 48.8 26.6 16.1 75 76 A L < + 0 0 10 -3,-0.8 2,-0.3 -12,-0.1 -34,-0.2 -0.493 48.5 168.9 -70.8 138.7 46.7 23.6 14.9 76 77 A Q E -a 41 0A 52 -36,-2.3 -34,-1.5 -2,-0.2 2,-0.5 -0.996 35.7-134.9-155.0 148.2 48.8 21.0 13.2 77 78 A F E -a 42 0A 0 -2,-0.3 25,-1.3 -36,-0.2 2,-0.6 -0.900 23.7-158.5-101.4 127.9 48.6 17.4 11.9 78 79 A I E -ac 43 102A 0 -36,-3.1 -34,-2.0 -2,-0.5 2,-0.4 -0.921 1.5-160.5-114.4 111.6 51.6 15.3 12.9 79 80 A A E -ac 44 103A 0 23,-2.6 25,-2.5 -2,-0.6 2,-0.5 -0.746 11.8-156.2 -88.8 130.8 52.4 12.3 10.8 80 81 A V E -ac 45 104A 0 -36,-3.1 -34,-3.4 -2,-0.4 2,-0.6 -0.933 8.9-156.2-116.4 127.4 54.6 9.7 12.6 81 82 A R E -ac 46 105A 30 23,-3.6 25,-3.3 -2,-0.5 -34,-0.1 -0.881 10.8-174.9 -98.3 125.5 56.9 7.1 10.9 82 83 A L + 0 0 13 -2,-0.6 25,-0.2 -36,-0.5 23,-0.1 -0.543 10.6 176.3-122.3 67.0 57.5 4.2 13.3 83 84 A P - 0 0 33 0, 0.0 25,-2.0 0, 0.0 2,-1.0 -0.352 31.5-133.5 -71.7 148.8 60.1 1.9 11.5 84 85 A Y S S- 0 0 64 23,-0.2 2,-1.9 24,-0.2 23,-0.1 -0.829 80.1 -49.1-101.3 91.4 61.5 -1.1 13.2 85 86 A G 0 0 21 -2,-1.0 25,-0.0 1,-0.1 22,-0.0 -0.563 360.0 360.0 81.4 -80.7 65.1 -0.7 12.4 86 87 A V 0 0 167 -2,-1.9 -1,-0.1 23,-0.0 21,-0.0 -0.352 360.0 360.0-163.2 360.0 64.7 0.0 8.7 87 ! 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 88 91 A E > 0 0 144 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 34.7 60.1 2.7 2.1 89 92 A Q H > + 0 0 130 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.800 360.0 58.8 -69.0 -29.0 58.8 4.3 -1.1 90 93 A D H > S+ 0 0 85 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.926 105.9 48.0 -66.2 -43.8 55.2 3.7 -0.1 91 94 A C H > S+ 0 0 20 -44,-0.2 4,-2.8 1,-0.2 5,-0.2 0.941 113.6 47.8 -60.2 -47.8 55.7 5.8 3.0 92 95 A Q H X S+ 0 0 75 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.895 112.9 48.1 -60.2 -42.6 57.4 8.5 1.0 93 96 A D H X S+ 0 0 46 -4,-2.6 4,-1.6 2,-0.2 -1,-0.2 0.908 111.9 49.8 -65.7 -41.6 54.6 8.5 -1.6 94 97 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 3,-0.3 0.944 111.0 48.9 -62.3 -48.4 51.9 8.6 1.1 95 98 A I H X S+ 0 0 28 -4,-2.8 4,-3.4 1,-0.2 -1,-0.2 0.901 108.9 53.3 -58.0 -42.2 53.6 11.6 2.8 96 99 A A H < S+ 0 0 68 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.842 112.6 45.3 -61.7 -34.5 53.9 13.4 -0.6 97 100 A F H < S+ 0 0 24 -4,-1.6 -2,-0.2 -3,-0.3 -1,-0.2 0.839 118.0 41.7 -77.8 -36.7 50.2 12.8 -1.1 98 101 A I H < S- 0 0 3 -4,-2.5 -2,-0.2 -5,-0.1 -3,-0.2 0.902 86.1-157.5 -77.0 -42.6 49.1 13.9 2.4 99 102 A Q < - 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