==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 09-JUN-11 3SDB . COMPND 2 MOLECULE: GLUTAMINE-DEPENDENT NAD(+) SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR W.CHUENCHOR,B.GERRATANA . 647 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26369.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 468 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 7.7 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 . 5 0.8 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 . 1 0.2 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 . 47 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 220 34.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 2.0 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 2 1 1 0 1 2 3 0 1 0 2 2 2 1 1 0 0 1 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 3 2 3 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 2 0 2 1 1 0 1 1 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 . 3 0 1 0 0 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 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 0 A S 0 0 148 0, 0.0 645,-0.1 0, 0.0 644,-0.0 0.000 360.0 360.0 360.0 -45.9 39.7 -11.4 36.9 2 1 A M - 0 0 37 643,-0.2 2,-1.0 1,-0.1 3,-0.1 -0.313 360.0-104.8 -57.8 158.0 37.8 -13.6 34.3 3 2 A N > - 0 0 62 1,-0.2 3,-1.9 312,-0.1 6,-0.2 -0.856 36.5-157.7 -82.4 106.5 38.0 -17.3 35.0 4 3 A F T 3 S+ 0 0 3 -2,-1.0 -1,-0.2 1,-0.3 -2,-0.0 0.783 84.7 55.4 -62.3 -29.3 40.5 -17.9 32.3 5 4 A Y T 3 S+ 0 0 57 -3,-0.1 2,-0.6 4,-0.0 313,-0.5 0.421 81.8 107.4 -87.1 2.2 39.7 -21.6 32.0 6 5 A S <> - 0 0 0 -3,-1.9 4,-0.8 311,-0.2 311,-0.2 -0.744 54.5-160.4 -85.3 116.7 36.0 -21.0 31.4 7 6 A A T >4>S+ 0 0 1 -2,-0.6 5,-2.3 312,-0.5 3,-0.7 0.873 94.0 55.2 -62.7 -41.4 34.9 -21.7 27.8 8 7 A Y G >45S+ 0 0 21 308,-0.3 3,-1.5 306,-0.3 -1,-0.2 0.866 103.6 54.4 -58.8 -37.6 31.7 -19.5 28.3 9 8 A Q G 345S+ 0 0 76 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.723 105.2 54.8 -74.0 -14.3 33.8 -16.6 29.5 10 9 A H G <<5S- 0 0 0 -4,-0.8 -1,-0.3 -3,-0.7 268,-0.2 0.159 127.4 -96.2 -96.6 14.7 35.8 -16.8 26.2 11 10 A G T < 5S+ 0 0 11 -3,-1.5 266,-1.8 1,-0.3 267,-0.4 0.605 78.2 138.1 84.5 8.4 32.6 -16.6 24.0 12 11 A F E < -A 276 0A 1 -5,-2.3 2,-0.4 264,-0.2 -1,-0.3 -0.563 37.0-157.0 -77.5 151.6 32.0 -20.3 23.4 13 12 A V E -A 275 0A 0 262,-2.4 262,-2.9 -2,-0.2 2,-0.6 -0.993 13.7-137.0-127.0 125.9 28.5 -21.8 23.6 14 13 A R E -A 274 0A 10 -2,-0.4 33,-3.6 31,-0.3 34,-0.8 -0.702 28.6-179.8 -84.9 125.1 28.1 -25.5 24.2 15 14 A V E -Ab 273 48A 0 258,-2.6 258,-2.0 -2,-0.6 2,-0.4 -0.922 12.6-158.3-130.0 150.8 25.5 -27.1 22.0 16 15 A A E -Ab 272 49A 0 32,-2.1 34,-2.5 -2,-0.3 2,-0.5 -0.987 8.6-162.3-131.3 135.8 24.2 -30.7 21.7 17 16 A A E -Ab 271 50A 0 254,-2.2 254,-2.6 -2,-0.4 2,-0.4 -0.987 26.1-166.8-113.9 129.2 22.4 -32.5 18.9 18 17 A C E -A 270 0A 0 32,-3.0 2,-0.6 -2,-0.5 252,-0.2 -0.918 24.2-160.4-126.9 135.2 20.7 -35.7 20.3 19 18 A T E -A 269 0A 3 250,-2.5 250,-1.4 -2,-0.4 2,-0.1 -0.984 26.7-166.8-113.8 117.0 19.1 -38.8 18.8 20 19 A H - 0 0 4 -2,-0.6 2,-0.8 248,-0.2 215,-0.5 -0.294 32.6 -84.9 -93.2 179.3 16.8 -40.3 21.4 21 20 A H - 0 0 84 9,-0.1 2,-0.4 8,-0.1 12,-0.2 -0.790 45.6-142.9 -92.0 116.1 15.2 -43.7 21.6 22 21 A T - 0 0 1 214,-2.2 2,-0.5 -2,-0.8 34,-0.1 -0.629 18.7-174.6 -80.3 130.2 11.9 -43.5 19.6 23 22 A T > - 0 0 50 -2,-0.4 3,-1.8 3,-0.2 7,-0.3 -0.930 32.0-132.1-114.0 102.5 8.9 -45.4 21.0 24 23 A I T 3 S+ 0 0 72 213,-0.7 34,-0.2 -2,-0.5 33,-0.1 -0.265 83.4 4.7 -60.6 134.1 6.4 -44.9 18.2 25 24 A G T 3 S+ 0 0 37 32,-3.0 -1,-0.3 1,-0.1 33,-0.1 0.678 106.8 101.0 70.9 19.3 3.0 -43.8 19.4 26 25 A D <> + 0 0 72 -3,-1.8 4,-2.2 31,-0.3 5,-0.2 -0.742 42.1 175.3-135.0 83.1 4.1 -43.6 23.0 27 26 A P H > S+ 0 0 4 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.839 79.2 56.9 -63.8 -31.0 4.8 -39.9 24.0 28 27 A A H > S+ 0 0 68 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.917 110.0 46.4 -66.3 -41.6 5.5 -40.7 27.7 29 28 A A H > S+ 0 0 34 2,-0.2 4,-1.9 -3,-0.2 -1,-0.2 0.928 112.4 48.9 -65.7 -41.7 8.3 -43.1 26.6 30 29 A N H X S+ 0 0 0 -4,-2.2 4,-2.4 26,-0.3 -2,-0.2 0.912 111.3 51.3 -64.8 -36.6 9.7 -40.6 24.1 31 30 A A H X S+ 0 0 10 -4,-2.4 4,-2.8 -5,-0.2 -1,-0.2 0.842 105.5 54.4 -69.7 -33.5 9.7 -37.9 26.8 32 31 A A H X S+ 0 0 62 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.894 109.9 47.4 -68.4 -35.7 11.5 -40.1 29.3 33 32 A S H X S+ 0 0 21 -4,-1.9 4,-2.2 -12,-0.2 -2,-0.2 0.957 113.5 49.2 -64.7 -47.0 14.3 -40.7 26.7 34 33 A V H X S+ 0 0 0 -4,-2.4 4,-3.0 1,-0.2 5,-0.2 0.933 110.5 49.1 -54.6 -51.4 14.4 -36.9 26.0 35 34 A L H X S+ 0 0 22 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.916 110.0 51.9 -59.9 -44.0 14.6 -36.0 29.7 36 35 A D H X S+ 0 0 112 -4,-2.1 4,-1.3 2,-0.2 -1,-0.2 0.918 114.4 42.7 -56.4 -45.7 17.4 -38.5 30.3 37 36 A M H X S+ 0 0 6 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.879 111.2 54.9 -68.2 -38.1 19.4 -37.0 27.5 38 37 A A H X S+ 0 0 0 -4,-3.0 4,-2.6 1,-0.2 -2,-0.2 0.843 106.6 52.2 -64.8 -35.2 18.6 -33.5 28.5 39 38 A R H X S+ 0 0 113 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.860 108.0 50.8 -70.3 -33.3 19.9 -34.2 32.0 40 39 A A H X S+ 0 0 30 -4,-1.3 4,-1.3 2,-0.2 -2,-0.2 0.901 110.3 49.8 -67.4 -42.9 23.2 -35.5 30.4 41 40 A C H <>S+ 0 0 0 -4,-2.5 5,-2.3 2,-0.2 4,-0.4 0.923 110.0 51.2 -59.5 -43.8 23.3 -32.3 28.4 42 41 A H H ><5S+ 0 0 65 -4,-2.6 3,-2.3 1,-0.2 -2,-0.2 0.961 108.3 51.0 -55.4 -48.3 22.8 -30.3 31.6 43 42 A D H 3<5S+ 0 0 130 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.777 108.4 53.3 -63.7 -27.8 25.6 -32.2 33.4 44 43 A D T 3<5S- 0 0 55 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.448 116.0-115.9 -83.0 -6.2 27.9 -31.4 30.4 45 44 A G T < 5 + 0 0 5 -3,-2.3 -31,-0.3 -4,-0.4 -3,-0.2 0.731 55.3 166.7 77.2 21.8 27.1 -27.6 30.7 46 45 A A < - 0 0 0 -5,-2.3 -1,-0.2 -6,-0.2 -31,-0.2 -0.458 32.2-157.4 -74.6 143.8 25.4 -27.4 27.3 47 46 A A S S+ 0 0 0 -33,-3.6 44,-2.4 1,-0.2 2,-0.3 0.508 77.8 29.5 -94.4 -10.8 23.3 -24.4 26.5 48 47 A L E -bc 15 91A 0 -34,-0.8 -32,-2.1 42,-0.3 2,-0.4 -0.992 55.1-172.6-155.6 135.0 21.2 -26.1 23.8 49 48 A A E -bc 16 92A 0 42,-2.3 44,-2.6 -2,-0.3 2,-0.4 -0.956 11.9-166.2-134.9 117.0 19.9 -29.6 23.1 50 49 A V E -bc 17 93A 0 -34,-2.5 -32,-3.0 -2,-0.4 44,-0.2 -0.896 6.2-165.9-108.0 137.7 18.2 -30.4 19.8 51 50 A F - 0 0 0 42,-2.0 181,-0.2 -2,-0.4 -32,-0.1 -0.587 30.3 -76.5-116.7 172.6 16.2 -33.6 19.2 52 51 A P > - 0 0 0 0, 0.0 3,-1.4 0, 0.0 43,-0.7 -0.176 61.5 -74.6 -72.7 161.9 14.8 -35.3 16.1 53 52 A E T 3 S+ 0 0 3 149,-1.1 6,-0.2 179,-0.4 5,-0.1 -0.193 116.3 4.7 -53.3 141.0 11.7 -34.3 14.2 54 53 A L T >> S+ 0 0 1 53,-0.4 4,-2.3 42,-0.1 3,-1.2 0.861 80.8 172.9 50.9 37.4 8.4 -35.1 15.9 55 54 A T T <4 + 0 0 1 -3,-1.4 41,-0.2 1,-0.2 -2,-0.1 0.848 67.3 50.3 -39.1 -50.4 10.3 -36.4 19.0 56 55 A L T 34 S+ 0 0 0 39,-2.3 -26,-0.3 1,-0.2 -1,-0.2 0.716 122.8 26.2 -77.5 -19.8 7.3 -36.9 21.2 57 56 A S T <4 S- 0 0 0 -3,-1.2 -32,-3.0 38,-0.1 -31,-0.3 0.745 111.1-102.3-104.8 -24.2 5.1 -39.0 18.8 58 57 A G >< - 0 0 0 -4,-2.3 3,-0.5 -34,-0.2 -3,-0.1 0.145 22.6-121.0 89.0 135.2 7.6 -40.7 16.5 59 58 A Y G > S+ 0 0 21 -6,-0.2 3,-0.5 1,-0.2 -5,-0.1 0.844 104.2 57.8 -70.4 -36.5 8.1 -39.2 13.0 60 59 A S G 3 S+ 0 0 19 1,-0.2 -1,-0.2 -6,-0.1 183,-0.1 0.179 71.0 102.1 -91.8 12.5 7.1 -42.3 11.1 61 60 A I G X - 0 0 16 -3,-0.5 3,-2.4 1,-0.2 -1,-0.2 0.513 54.6-173.5 -89.1 0.5 3.5 -42.9 12.4 62 61 A E G X S+ 0 0 79 -3,-0.5 3,-2.0 1,-0.3 4,-0.2 -0.168 71.6 9.2 54.4-125.7 1.5 -41.6 9.5 63 62 A D G > S+ 0 0 61 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.668 115.6 77.9 -71.4 -9.2 -2.3 -41.5 10.1 64 63 A V G X S+ 0 0 68 -3,-2.4 3,-2.0 1,-0.3 -1,-0.3 0.823 80.0 71.7 -65.2 -27.8 -1.6 -42.3 13.8 65 64 A L G < S+ 0 0 1 -3,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.727 93.7 54.6 -47.8 -30.4 -0.7 -38.6 14.1 66 65 A L G < S+ 0 0 77 -3,-1.7 2,-0.4 -4,-0.2 -1,-0.3 0.304 79.8 112.6 -92.7 3.9 -4.4 -37.8 13.7 67 66 A Q <> - 0 0 108 -3,-2.0 4,-2.3 1,-0.1 3,-0.3 -0.678 67.1-137.5 -83.9 132.1 -5.6 -40.0 16.6 68 67 A D H > S+ 0 0 99 -2,-0.4 4,-2.8 1,-0.2 5,-0.2 0.858 103.2 52.3 -56.2 -36.6 -7.1 -38.0 19.5 69 68 A S H > S+ 0 0 98 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.858 109.1 49.9 -71.9 -32.8 -5.3 -40.2 22.1 70 69 A L H > S+ 0 0 10 -3,-0.3 4,-2.3 -6,-0.2 -1,-0.2 0.954 114.3 44.2 -65.2 -49.1 -2.0 -39.8 20.4 71 70 A L H X S+ 0 0 6 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.911 114.5 48.7 -67.3 -42.4 -2.4 -36.0 20.3 72 71 A D H X S+ 0 0 74 -4,-2.8 4,-2.3 -5,-0.2 -1,-0.2 0.908 110.7 51.0 -58.7 -43.5 -3.6 -35.8 23.9 73 72 A A H X S+ 0 0 34 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.874 107.4 54.2 -65.1 -35.3 -0.7 -37.9 25.1 74 73 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.947 109.1 48.1 -62.0 -46.5 1.7 -35.6 23.2 75 74 A E H X S+ 0 0 70 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.941 112.4 48.2 -59.5 -45.7 0.3 -32.6 25.1 76 75 A D H X S+ 0 0 105 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.932 115.1 45.2 -64.6 -45.0 0.5 -34.3 28.5 77 76 A A H X S+ 0 0 9 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.875 111.4 52.9 -63.3 -42.3 4.1 -35.5 27.9 78 77 A L H X S+ 0 0 2 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.2 0.924 108.6 48.9 -59.5 -45.8 5.1 -32.1 26.6 79 78 A L H X S+ 0 0 61 -4,-2.3 4,-2.6 -5,-0.2 -2,-0.2 0.902 109.6 52.9 -64.3 -40.5 3.8 -30.2 29.6 80 79 A D H X S+ 0 0 113 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.901 109.4 48.5 -62.1 -41.3 5.6 -32.7 31.9 81 80 A L H X S+ 0 0 5 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.895 108.7 54.8 -61.1 -43.6 8.9 -32.0 30.1 82 81 A V H X S+ 0 0 15 -4,-2.4 4,-0.6 2,-0.2 32,-0.3 0.945 108.4 47.0 -56.6 -46.1 8.3 -28.3 30.4 83 82 A T H >< S+ 0 0 101 -4,-2.6 3,-1.6 1,-0.2 4,-0.3 0.960 111.2 53.2 -63.0 -45.3 7.9 -28.7 34.2 84 83 A E H >< S+ 0 0 75 -4,-2.5 3,-2.0 1,-0.3 -1,-0.2 0.884 96.9 66.2 -51.2 -43.4 11.1 -30.8 34.3 85 84 A S H >< S+ 0 0 0 -4,-2.5 3,-2.4 1,-0.3 28,-0.5 0.681 75.6 86.3 -58.6 -20.2 13.1 -28.1 32.4 86 85 A A T << S+ 0 0 44 -3,-1.6 -1,-0.3 -4,-0.6 -2,-0.1 0.858 98.9 38.5 -43.8 -37.6 12.7 -25.7 35.4 87 86 A D T < S+ 0 0 119 -3,-2.0 2,-0.4 -4,-0.3 -1,-0.3 0.130 100.2 92.6-103.2 16.8 15.8 -27.5 36.7 88 87 A L < - 0 0 9 -3,-2.4 25,-0.5 1,-0.1 4,-0.1 -0.949 60.7-148.4-118.9 139.3 17.8 -27.9 33.5 89 88 A L S S+ 0 0 8 -2,-0.4 -1,-0.1 -51,-0.1 -50,-0.1 0.920 71.1 78.3 -62.7 -52.1 20.4 -25.5 32.0 90 89 A P S S- 0 0 0 0, 0.0 2,-0.4 0, 0.0 23,-0.4 -0.247 80.9-118.8 -74.0 150.0 19.9 -26.0 28.3 91 90 A V E -c 48 0A 0 -44,-2.4 -42,-2.3 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