==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 23-JAN-05 1WXI . COMPND 2 MOLECULE: NH(3)-DEPENDENT NAD(+) SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.JAUCH,A.HUMM,R.HUBER,M.C.WAHL . 261 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13886.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 19 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 115 44.1 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 2 0 0 0 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 1 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 PARALLEL BRIDGES PER LADDER . 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 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 0 107 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 168.0 42.3 20.9 43.0 2 3 A L H > + 0 0 46 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.874 360.0 58.2 -65.8 -36.0 41.4 24.3 41.7 3 4 A Q H > S+ 0 0 39 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.907 106.5 48.7 -59.5 -41.5 44.9 25.4 42.6 4 5 A Q H > S+ 0 0 130 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.893 111.9 48.6 -65.1 -41.0 46.3 22.7 40.3 5 6 A Q H X S+ 0 0 133 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.878 111.8 48.4 -66.9 -41.0 43.9 23.7 37.4 6 7 A I H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 6,-0.2 0.912 109.5 51.9 -66.3 -44.2 44.8 27.4 37.7 7 8 A I H X>S+ 0 0 33 -4,-2.2 5,-1.4 -5,-0.2 4,-0.9 0.903 112.4 47.5 -59.5 -40.3 48.5 26.7 37.7 8 9 A K H <5S+ 0 0 182 -4,-1.8 3,-0.3 1,-0.2 -2,-0.2 0.916 110.8 50.4 -67.2 -44.2 48.1 24.5 34.6 9 10 A A H <5S+ 0 0 54 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.834 117.0 40.0 -64.2 -34.1 46.0 27.1 32.8 10 11 A L H <5S- 0 0 2 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.546 105.0-128.0 -93.0 -8.5 48.5 29.9 33.4 11 12 A G T <5 + 0 0 41 -4,-0.9 -3,-0.2 -3,-0.3 2,-0.1 0.748 48.2 163.9 69.1 26.2 51.5 27.8 32.8 12 13 A A < - 0 0 10 -5,-1.4 -1,-0.2 -6,-0.2 174,-0.1 -0.448 21.1-157.8 -79.6 149.6 53.2 28.7 36.1 13 14 A K - 0 0 109 172,-0.4 174,-0.2 -2,-0.1 3,-0.1 -0.927 25.5-123.7-126.7 150.9 56.1 26.7 37.6 14 15 A P S S+ 0 0 78 0, 0.0 2,-0.3 0, 0.0 212,-0.1 0.829 96.8 7.0 -59.9 -36.1 57.5 26.4 41.2 15 16 A Q - 0 0 160 -3,-0.0 2,-0.3 2,-0.0 175,-0.0 -0.995 69.2-163.7-150.1 146.2 60.9 27.5 40.2 16 17 A I - 0 0 29 -2,-0.3 2,-0.7 -3,-0.1 170,-0.0 -0.878 26.1-118.8-130.1 163.1 62.5 28.8 37.0 17 18 A N > - 0 0 80 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 -0.913 26.8-148.9-101.1 111.3 66.0 29.3 35.5 18 19 A A H > S+ 0 0 15 -2,-0.7 4,-1.9 1,-0.2 -1,-0.2 0.905 92.5 41.4 -49.3 -57.3 66.3 33.0 34.9 19 20 A E H > S+ 0 0 113 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.872 113.6 54.3 -62.7 -37.9 68.6 33.0 31.9 20 21 A E H > S+ 0 0 107 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.886 110.3 46.3 -63.9 -38.0 66.7 30.1 30.3 21 22 A E H X S+ 0 0 3 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.829 108.1 56.6 -73.8 -31.2 63.5 32.0 30.6 22 23 A I H X S+ 0 0 10 -4,-1.9 4,-2.4 -5,-0.2 -2,-0.2 0.948 110.7 44.4 -63.0 -46.7 65.1 35.2 29.2 23 24 A R H X S+ 0 0 83 -4,-2.3 4,-2.9 1,-0.2 5,-0.3 0.872 108.8 57.0 -66.2 -36.2 66.1 33.2 26.1 24 25 A R H X S+ 0 0 114 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.927 112.1 41.9 -61.0 -43.5 62.7 31.6 25.9 25 26 A S H X S+ 0 0 2 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.904 116.3 47.4 -70.5 -42.1 61.0 35.0 25.7 26 27 A V H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.939 112.9 48.1 -65.6 -45.4 63.6 36.5 23.3 27 28 A D H X S+ 0 0 78 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.832 109.0 56.2 -63.7 -31.6 63.5 33.5 21.0 28 29 A F H X S+ 0 0 89 -4,-1.4 4,-2.2 -5,-0.3 -1,-0.2 0.956 109.1 44.8 -63.4 -52.1 59.7 33.7 21.0 29 30 A L H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.897 114.4 49.6 -60.2 -41.9 59.7 37.3 19.9 30 31 A K H X S+ 0 0 16 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.909 109.9 50.3 -64.9 -42.8 62.4 36.6 17.2 31 32 A S H X S+ 0 0 68 -4,-2.5 4,-1.3 1,-0.2 -1,-0.2 0.894 109.2 51.7 -63.6 -40.0 60.5 33.6 15.8 32 33 A Y H X S+ 0 0 89 -4,-2.2 4,-1.6 1,-0.2 3,-0.4 0.936 109.9 48.7 -63.2 -45.6 57.3 35.6 15.5 33 34 A L H < S+ 0 0 11 -4,-2.0 6,-0.2 1,-0.2 -1,-0.2 0.814 110.4 50.8 -65.3 -30.0 58.9 38.4 13.6 34 35 A Q H < S+ 0 0 112 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.745 110.4 50.5 -79.1 -20.9 60.6 35.9 11.2 35 36 A T H < S+ 0 0 89 -4,-1.3 -2,-0.2 -3,-0.4 -1,-0.2 0.765 118.6 37.1 -84.4 -27.9 57.2 34.2 10.6 36 37 A Y S >< S+ 0 0 97 -4,-1.6 3,-2.1 -5,-0.1 -1,-0.3 -0.704 71.5 177.6-125.3 76.4 55.5 37.6 9.8 37 38 A P T 3 S+ 0 0 90 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.570 71.1 73.1 -56.7 -15.1 58.2 39.6 7.9 38 39 A F T 3 S+ 0 0 131 2,-0.0 2,-0.6 116,-0.0 -5,-0.1 0.683 76.2 94.3 -76.3 -15.2 55.9 42.5 7.4 39 40 A I < + 0 0 10 -3,-2.1 115,-0.2 -6,-0.2 114,-0.1 -0.667 43.7 164.2 -79.1 120.6 56.2 43.4 11.1 40 41 A K + 0 0 72 113,-3.1 36,-2.0 -2,-0.6 2,-0.3 0.535 55.7 45.2-113.2 -11.5 59.0 45.9 11.4 41 42 A S E -ab 76 154A 5 112,-1.1 114,-1.7 34,-0.2 2,-0.5 -0.976 56.4-149.2-140.3 149.7 58.5 47.3 14.9 42 43 A L E -ab 77 155A 0 34,-1.6 36,-3.2 -2,-0.3 2,-0.5 -0.975 24.0-158.7-112.8 125.9 57.7 46.2 18.4 43 44 A V E +ab 78 156A 0 112,-2.7 114,-3.0 -2,-0.5 2,-0.3 -0.918 17.3 166.0-111.5 130.2 55.7 48.8 20.4 44 45 A L E -a 79 0A 3 34,-2.1 36,-2.8 -2,-0.5 2,-0.4 -0.985 33.0-129.2-147.4 132.9 55.6 48.9 24.2 45 46 A G E -a 80 0A 19 112,-0.4 2,-0.5 -2,-0.3 36,-0.2 -0.671 24.1-151.6 -80.6 128.8 54.4 51.4 26.8 46 47 A I + 0 0 4 34,-2.4 36,-0.5 -2,-0.4 47,-0.0 -0.900 23.0 168.8-105.3 123.7 57.1 52.1 29.4 47 48 A S - 0 0 58 -2,-0.5 46,-0.2 2,-0.2 -1,-0.1 0.513 53.9-109.6-109.8 -9.5 55.8 53.1 32.8 48 49 A G S S+ 0 0 5 1,-0.4 2,-0.1 45,-0.2 -2,-0.1 0.446 81.5 120.2 91.7 1.1 59.0 52.9 34.9 49 50 A G S > S- 0 0 27 1,-0.1 4,-1.7 156,-0.0 -1,-0.4 -0.459 78.1 -97.7 -95.3 170.9 57.6 49.8 36.7 50 51 A Q H > S+ 0 0 18 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.912 114.2 47.6 -51.0 -58.5 59.0 46.3 37.0 51 52 A D H > S+ 0 0 15 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.894 114.8 42.5 -57.4 -47.6 56.9 44.6 34.3 52 53 A S H > S+ 0 0 6 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.809 112.4 55.0 -72.7 -27.3 57.4 47.1 31.4 53 54 A T H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.930 112.4 43.7 -68.8 -43.3 61.1 47.5 32.2 54 55 A L H X S+ 0 0 2 -4,-2.3 4,-2.1 -5,-0.2 -2,-0.2 0.962 115.9 45.9 -64.7 -52.4 61.6 43.7 31.9 55 56 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.895 111.4 54.6 -58.4 -40.4 59.4 43.4 28.8 56 57 A G H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.909 107.1 48.5 -60.7 -44.6 61.2 46.4 27.3 57 58 A K H X S+ 0 0 37 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.918 111.7 50.0 -63.1 -42.9 64.7 44.9 27.8 58 59 A L H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.881 109.8 51.7 -63.2 -38.7 63.6 41.6 26.2 59 60 A C H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.924 110.3 47.1 -64.1 -45.7 62.1 43.5 23.2 60 61 A Q H X S+ 0 0 4 -4,-2.2 4,-3.0 1,-0.2 -2,-0.2 0.900 111.2 51.9 -64.5 -39.4 65.3 45.4 22.5 61 62 A M H X S+ 0 0 38 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.915 108.8 51.6 -62.1 -42.2 67.4 42.3 22.8 62 63 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.922 113.9 42.6 -60.5 -46.4 65.2 40.5 20.3 63 64 A I H X S+ 0 0 2 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.919 111.2 55.4 -68.0 -42.8 65.5 43.4 17.8 64 65 A N H X S+ 0 0 73 -4,-3.0 4,-1.7 1,-0.2 -2,-0.2 0.926 112.2 43.6 -54.2 -47.5 69.2 43.8 18.4 65 66 A E H X S+ 0 0 44 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.899 111.6 52.5 -67.5 -41.7 69.8 40.1 17.6 66 67 A L H X S+ 0 0 4 -4,-2.2 4,-2.5 -5,-0.2 5,-0.5 0.871 107.7 52.6 -63.0 -37.4 67.5 40.0 14.6 67 68 A R H X S+ 0 0 43 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.935 112.1 44.1 -63.2 -48.0 69.3 43.0 13.0 68 69 A L H < S+ 0 0 156 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.864 117.7 46.1 -65.1 -37.0 72.7 41.4 13.3 69 70 A E H < S+ 0 0 111 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.844 127.9 22.8 -76.4 -36.6 71.4 38.0 12.1 70 71 A T H < S- 0 0 77 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.668 91.6-132.0-104.3 -22.5 69.4 39.3 9.1 71 72 A G < + 0 0 47 -4,-2.5 2,-0.9 -5,-0.5 -4,-0.2 0.478 54.4 148.5 82.5 1.4 71.0 42.6 8.4 72 73 A N > - 0 0 61 -6,-0.4 3,-0.8 1,-0.2 -1,-0.3 -0.600 25.6-176.2 -74.2 105.4 67.6 44.2 8.2 73 74 A E T 3 S+ 0 0 147 -2,-0.9 -1,-0.2 1,-0.2 -6,-0.1 0.595 70.9 74.6 -79.1 -11.7 68.1 47.8 9.4 74 75 A S T 3 S+ 0 0 63 -7,-0.1 -1,-0.2 2,-0.0 2,-0.1 0.660 73.0 100.5 -76.8 -15.0 64.5 48.7 9.3 75 76 A L < + 0 0 14 -3,-0.8 2,-0.3 -12,-0.1 -34,-0.2 -0.448 50.7 162.8 -70.8 140.8 63.6 46.7 12.4 76 77 A Q E -a 41 0A 47 -36,-2.0 -34,-1.6 -2,-0.1 2,-0.5 -0.996 38.8-126.7-160.2 154.6 63.2 48.7 15.6 77 78 A F E -a 42 0A 0 -2,-0.3 27,-1.4 -36,-0.2 2,-0.6 -0.908 24.4-157.9-102.7 125.6 61.9 48.7 19.1 78 79 A I E -ac 43 104A 0 -36,-3.2 -34,-2.1 -2,-0.5 2,-0.4 -0.910 2.0-162.2-109.9 111.2 59.6 51.7 19.9 79 80 A A E -ac 44 105A 1 25,-2.9 27,-2.4 -2,-0.6 2,-0.5 -0.751 11.5-155.1 -88.3 135.5 59.3 52.5 23.6 80 81 A V E -ac 45 106A 0 -36,-2.8 -34,-2.4 -2,-0.4 2,-0.5 -0.953 8.6-157.3-120.9 121.8 56.3 54.7 24.3 81 82 A R E - c 0 107A 7 25,-3.1 27,-3.0 -2,-0.5 -34,-0.1 -0.837 12.9-178.9 -92.4 127.7 56.0 57.1 27.3 82 83 A L + 0 0 7 -2,-0.5 27,-0.1 -36,-0.5 25,-0.1 -0.504 8.9 175.0-127.9 64.1 52.3 57.8 28.0 83 84 A P - 0 0 8 0, 0.0 27,-1.7 0, 0.0 2,-0.9 -0.337 31.6-134.9 -71.8 151.9 52.1 60.2 31.0 84 85 A Y S S- 0 0 58 25,-0.2 2,-0.5 26,-0.2 25,-0.1 -0.885 76.5 -51.6-103.5 95.9 48.8 61.6 32.2 85 86 A G S S- 0 0 16 -2,-0.9 2,-0.6 2,-0.1 26,-0.1 -0.617 127.0 -3.8 73.2-122.1 49.9 65.2 32.6 86 87 A V S S- 0 0 141 -2,-0.5 2,-0.2 -3,-0.1 -1,-0.0 -0.914 78.4-140.6-108.1 112.9 53.0 65.1 34.7 87 88 A Q > - 0 0 37 -2,-0.6 3,-0.8 1,-0.1 -2,-0.1 -0.515 5.9-139.7 -74.8 136.9 53.9 61.6 35.9 88 89 A A T 3 S+ 0 0 105 1,-0.3 2,-1.7 -2,-0.2 3,-0.4 0.972 96.6 44.5 -57.9 -65.3 55.2 61.2 39.5 89 90 A D T 3> S+ 0 0 62 1,-0.2 4,-1.4 -42,-0.1 -1,-0.3 -0.234 71.4 137.4 -80.4 50.5 58.0 58.7 39.0 90 91 A E H <> + 0 0 62 -2,-1.7 4,-1.9 -3,-0.8 -1,-0.2 0.872 67.4 56.5 -63.9 -38.5 59.4 60.3 35.9 91 92 A Q H > S+ 0 0 130 -3,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.855 103.7 54.4 -63.0 -34.8 63.0 59.9 37.0 92 93 A D H > S+ 0 0 54 -3,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.884 105.8 53.1 -65.6 -37.2 62.4 56.1 37.3 93 94 A C H X S+ 0 0 0 -4,-1.4 4,-2.3 2,-0.2 -2,-0.2 0.905 107.9 50.5 -64.1 -40.1 61.2 56.2 33.7 94 95 A Q H X S+ 0 0 92 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.903 110.9 48.5 -64.0 -41.2 64.4 57.9 32.7 95 96 A D H X S+ 0 0 52 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.869 109.9 52.7 -66.0 -37.2 66.5 55.3 34.5 96 97 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.909 109.2 49.1 -64.9 -41.7 64.4 52.5 32.9 97 98 A I H X S+ 0 0 30 -4,-2.3 4,-3.1 1,-0.2 -2,-0.2 0.895 108.4 53.4 -64.7 -40.0 65.1 54.0 29.4 98 99 A A H < S+ 0 0 70 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.841 111.8 46.7 -63.6 -32.6 68.8 54.2 30.2 99 100 A F H < S+ 0 0 27 -4,-1.6 -2,-0.2 1,-0.1 -1,-0.2 0.879 117.7 40.5 -75.7 -41.3 68.8 50.5 31.1 100 101 A I H < S- 0 0 1 -4,-2.4 -2,-0.2 -5,-0.1 -3,-0.2 0.866 86.4-155.0 -75.9 -38.1 66.8 49.4 28.1 101 102 A Q < - 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