==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 25-JUN-12 4FQS . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.C.M.REDDY,J.B.BRUNING,W.HARSHBARGER,J.C.SACCHETTINI . 526 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20022.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 377 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 82 15.6 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 . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 53 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 131 24.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.9 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 0 2 0 2 2 0 0 2 3 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 2 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 2 4 2 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 0 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 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 0 195 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 96.1 2.1 18.7 36.5 2 2 A T > + 0 0 24 1,-0.1 4,-2.3 2,-0.1 5,-0.2 -0.595 360.0 163.6-133.9 72.2 -0.4 16.7 38.5 3 3 A P H > S+ 0 0 22 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.882 81.3 49.6 -54.9 -40.6 -2.7 14.6 36.3 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.960 111.1 45.2 -66.9 -53.9 -3.7 12.4 39.3 5 5 A E H > S+ 0 0 7 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.886 112.3 54.2 -58.9 -37.8 -4.5 15.2 41.8 6 6 A D H X S+ 0 0 94 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.910 111.6 43.6 -62.0 -44.6 -6.5 17.0 39.0 7 7 A L H X S+ 0 0 10 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.924 112.2 52.8 -66.8 -44.2 -8.6 13.9 38.3 8 8 A L H X S+ 0 0 0 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.932 112.2 46.5 -55.4 -45.7 -9.1 13.3 42.0 9 9 A R H X S+ 0 0 113 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.2 0.920 111.6 51.3 -62.4 -44.5 -10.3 16.9 42.3 10 10 A F H X S+ 0 0 98 -4,-2.4 4,-2.1 1,-0.2 5,-0.3 0.881 112.5 44.7 -63.2 -41.7 -12.6 16.6 39.3 11 11 A V H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.902 111.8 52.8 -70.3 -40.4 -14.3 13.4 40.5 12 12 A L H < S+ 0 0 5 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.928 118.2 37.2 -59.4 -42.7 -14.7 14.8 44.0 13 13 A E H < S+ 0 0 111 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.770 134.8 18.5 -83.5 -28.1 -16.3 17.9 42.7 14 14 A T H < S+ 0 0 67 -4,-2.1 -3,-0.2 -5,-0.2 -2,-0.2 0.506 88.3 118.7-124.4 -6.8 -18.4 16.5 39.8 15 15 A G < - 0 0 16 -4,-2.5 14,-0.2 -5,-0.3 192,-0.1 -0.238 61.1-121.0 -61.7 152.3 -18.7 12.8 40.3 16 16 A T E -A 28 0A 63 12,-2.5 12,-2.5 1,-0.1 2,-0.1 -0.757 28.3-103.3 -95.6 141.5 -22.2 11.3 40.8 17 17 A P E +A 27 0A 109 0, 0.0 2,-0.3 0, 0.0 10,-0.2 -0.439 50.7 175.6 -61.4 134.1 -23.2 9.4 43.9 18 18 A K E -A 26 0A 20 8,-2.8 8,-2.8 -2,-0.1 2,-0.2 -0.996 29.0-129.9-146.9 139.1 -23.2 5.7 43.1 19 19 A S - 0 0 84 -2,-0.3 2,-0.3 6,-0.2 3,-0.0 -0.503 33.0-163.5 -81.2 163.9 -23.8 2.4 45.0 20 20 A D > - 0 0 20 -2,-0.2 3,-2.0 1,-0.1 369,-0.1 -0.967 34.7 -96.6-149.1 165.5 -21.2 -0.4 44.6 21 21 A R T 3 S+ 0 0 119 -2,-0.3 -1,-0.1 1,-0.3 368,-0.1 0.833 118.8 53.9 -45.0 -44.7 -20.4 -4.0 45.1 22 22 A T T 3 S- 0 0 32 1,-0.1 -1,-0.3 241,-0.1 241,-0.2 0.620 107.1-124.2 -74.1 -11.6 -18.6 -3.5 48.4 23 23 A G S < S+ 0 0 69 -3,-2.0 -2,-0.1 240,-0.1 -1,-0.1 0.708 81.4 112.9 74.2 22.0 -21.6 -1.7 49.8 24 24 A T S S- 0 0 43 -4,-0.0 -3,-0.1 186,-0.0 -5,-0.1 0.840 71.2-128.6 -92.1 -39.5 -19.5 1.4 50.6 25 25 A G - 0 0 11 185,-0.1 185,-2.9 184,-0.1 186,-0.3 0.204 24.9-158.1 92.6 139.6 -20.8 4.0 48.3 26 26 A T E -AB 18 209A 0 -8,-2.8 -8,-2.8 183,-0.3 2,-0.4 -0.894 23.1-127.3-140.1 166.3 -18.8 6.1 45.8 27 27 A R E -AB 17 208A 69 181,-1.7 181,-2.4 -2,-0.3 2,-0.3 -0.985 48.2-173.9-109.9 135.8 -18.8 9.3 43.8 28 28 A S E -AB 16 207A 0 -12,-2.5 -12,-2.5 -2,-0.4 2,-0.3 -0.957 30.4-176.2-142.8 146.1 -18.0 8.3 40.3 29 29 A L E - B 0 206A 26 177,-2.3 177,-3.2 -2,-0.3 2,-0.4 -0.948 24.0-133.2-128.9 160.8 -17.2 9.4 36.7 30 30 A F E S+ B 0 205A 7 -2,-0.3 175,-0.2 175,-0.2 174,-0.2 -0.898 72.0 13.5-117.1 139.2 -16.7 7.3 33.6 31 31 A G E S+ 0 0 0 173,-1.4 2,-0.3 172,-0.5 -1,-0.2 0.967 72.7 158.7 73.2 58.7 -14.0 7.4 31.0 32 32 A Q E - B 0 203A 25 171,-0.8 171,-3.2 172,-0.3 2,-0.3 -0.826 21.0-155.7-113.4 153.8 -11.3 9.7 32.4 33 33 A Q E - B 0 202A 50 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.960 9.9-167.7-134.3 147.4 -7.6 9.8 31.3 34 34 A M E - B 0 201A 5 167,-2.7 167,-3.0 -2,-0.3 2,-0.4 -0.975 7.7-161.1-127.5 146.0 -4.2 10.8 32.8 35 35 A R E - B 0 200A 70 -2,-0.3 2,-0.4 165,-0.2 165,-0.2 -0.996 6.2-175.2-128.8 131.9 -0.9 11.3 30.9 36 36 A Y E - B 0 199A 12 163,-2.6 163,-2.7 -2,-0.4 2,-1.0 -0.987 23.4-139.1-123.1 135.6 2.6 11.3 32.4 37 37 A D E >> - B 0 198A 84 -2,-0.4 3,-1.7 161,-0.2 4,-0.5 -0.788 16.3-165.8 -87.4 101.8 5.8 12.0 30.7 38 38 A L G >4 S+ 0 0 4 159,-2.1 3,-0.6 -2,-1.0 -1,-0.2 0.748 83.8 66.0 -62.3 -23.6 8.1 9.4 32.2 39 39 A S G 34 S+ 0 0 67 158,-0.6 -1,-0.3 1,-0.2 3,-0.1 0.725 97.6 56.7 -70.9 -18.1 11.2 11.1 30.9 40 40 A A G <4 S- 0 0 66 -3,-1.7 2,-0.2 1,-0.3 -1,-0.2 0.679 126.0 -53.3 -86.2 -20.3 10.4 14.1 33.2 41 41 A G << - 0 0 10 -3,-0.6 -1,-0.3 -4,-0.5 188,-0.2 -0.812 64.0 -70.1 156.0 164.9 10.3 12.1 36.4 42 42 A F - 0 0 2 186,-2.7 2,-2.6 -2,-0.2 137,-0.1 -0.683 42.8-129.8 -88.2 124.7 8.8 9.0 38.1 43 43 A P + 0 0 2 0, 0.0 2,-0.7 0, 0.0 139,-0.1 -0.241 55.4 140.0 -78.5 57.7 5.2 9.4 38.9 44 44 A L - 0 0 0 -2,-2.6 -2,-0.1 184,-0.1 132,-0.1 -0.898 62.7-109.5 -93.2 115.0 5.2 8.4 42.5 45 45 A L > - 0 0 2 -2,-0.7 5,-0.5 130,-0.2 3,-0.1 -0.073 29.9-169.2 -52.1 140.5 2.8 10.8 44.2 46 46 A T T 5S+ 0 0 2 179,-0.2 208,-2.7 1,-0.1 -1,-0.1 0.516 74.8 78.9-104.8 -7.7 4.3 13.5 46.4 47 47 A T T 5S+ 0 0 1 206,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.559 111.7 13.4 -80.9 -7.5 1.1 14.8 47.9 48 48 A K T 5S- 0 0 13 206,-0.1 2,-0.7 -3,-0.1 208,-0.3 -0.949 93.1 -97.0-154.3 155.2 1.1 11.8 50.2 49 49 A K T 5 - 0 0 123 -2,-0.3 2,-0.4 205,-0.2 208,-0.3 -0.633 40.9-156.1 -75.5 112.8 3.7 9.2 51.1 50 50 A V < - 0 0 7 -2,-0.7 2,-2.2 -5,-0.5 3,-0.2 -0.770 20.5-122.8 -92.4 134.0 3.0 6.2 48.9 51 51 A H >> + 0 0 102 -2,-0.4 4,-1.3 1,-0.2 3,-1.1 -0.493 36.8 174.4 -75.8 78.4 4.3 2.8 50.1 52 52 A F H 3> + 0 0 19 -2,-2.2 4,-3.2 1,-0.3 5,-0.3 0.802 69.5 71.3 -61.3 -29.3 6.4 2.1 47.1 53 53 A K H 3> S+ 0 0 76 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.918 101.9 44.2 -50.3 -45.2 7.7 -1.1 48.7 54 54 A S H <> S+ 0 0 6 -3,-1.1 4,-2.3 2,-0.2 -1,-0.2 0.875 112.4 52.2 -69.3 -38.2 4.3 -2.7 48.2 55 55 A V H X S+ 0 0 0 -4,-1.3 4,-2.1 2,-0.2 -2,-0.2 0.952 112.1 45.7 -58.5 -51.0 4.0 -1.4 44.7 56 56 A A H X S+ 0 0 0 -4,-3.2 4,-2.3 1,-0.2 -2,-0.2 0.931 115.4 44.7 -62.6 -48.3 7.4 -2.8 43.7 57 57 A Y H X S+ 0 0 18 -4,-2.3 4,-2.6 -5,-0.3 -1,-0.2 0.889 109.8 55.6 -66.4 -37.3 6.8 -6.2 45.3 58 58 A E H X S+ 0 0 12 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.929 110.3 46.3 -60.4 -42.7 3.3 -6.5 43.9 59 59 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.918 111.7 50.2 -66.3 -42.0 4.7 -5.9 40.4 60 60 A L H X S+ 0 0 11 -4,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.901 109.9 52.5 -60.3 -39.3 7.6 -8.4 40.9 61 61 A W H X>S+ 0 0 0 -4,-2.6 5,-1.7 2,-0.2 4,-0.6 0.912 108.1 49.9 -63.0 -45.1 4.9 -10.9 42.2 62 62 A F H ><5S+ 0 0 0 -4,-2.4 3,-1.7 1,-0.2 -2,-0.2 0.940 109.2 52.7 -56.0 -47.4 2.9 -10.4 39.0 63 63 A L H 3<5S+ 0 0 5 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.759 102.1 58.8 -65.2 -25.3 6.0 -11.0 36.9 64 64 A R H 3<5S- 0 0 144 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.630 111.4-122.3 -73.4 -15.4 6.7 -14.3 38.8 65 65 A G T <<5 + 0 0 19 -3,-1.7 2,-0.2 -4,-0.6 -3,-0.2 0.763 60.9 152.9 77.8 25.2 3.3 -15.4 37.5 66 66 A D < + 0 0 41 -5,-1.7 29,-0.4 1,-0.1 -1,-0.3 -0.603 31.3 175.1 -92.1 145.5 2.2 -16.0 41.1 67 67 A S + 0 0 17 -2,-0.2 23,-1.5 28,-0.1 2,-0.4 0.254 57.1 90.6-131.0 10.1 -1.3 -15.8 42.5 68 68 A N B > S-F 89 0B 35 21,-0.2 3,-0.7 22,-0.1 4,-0.4 -0.910 70.3-140.1-107.4 135.1 -0.8 -16.9 46.1 69 69 A I T 3> S+ 0 0 12 19,-2.3 4,-2.6 -2,-0.4 3,-0.3 0.549 80.7 96.5 -72.8 -6.6 -0.1 -14.1 48.6 70 70 A G H 3> S+ 0 0 26 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.905 84.1 47.5 -48.4 -49.7 2.6 -16.2 50.4 71 71 A W H <> S+ 0 0 42 -3,-0.7 4,-1.0 1,-0.2 -1,-0.2 0.864 110.4 53.2 -64.8 -36.1 5.5 -14.6 48.6 72 72 A L H >4>S+ 0 0 1 -4,-0.4 5,-2.7 -3,-0.3 3,-0.6 0.935 109.0 49.5 -61.7 -46.7 4.0 -11.1 49.3 73 73 A H H ><5S+ 0 0 83 -4,-2.6 3,-2.0 1,-0.2 -2,-0.2 0.885 103.7 58.1 -59.5 -41.2 3.9 -11.9 53.0 74 74 A E H 3<5S+ 0 0 156 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.830 111.3 44.9 -60.4 -27.0 7.5 -13.1 53.1 75 75 A H T <<5S- 0 0 58 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.217 123.8-104.6-102.9 14.8 8.3 -9.6 51.8 76 76 A G T < 5S+ 0 0 44 -3,-2.0 2,-0.5 1,-0.2 -3,-0.2 0.753 73.9 137.5 76.7 28.0 6.1 -7.8 54.2 77 77 A V < + 0 0 0 -5,-2.7 -1,-0.2 -8,-0.2 3,-0.2 -0.928 19.6 166.3-114.3 123.0 3.3 -6.9 51.7 78 78 A T > + 0 0 80 -2,-0.5 3,-1.7 1,-0.1 4,-0.3 0.244 40.3 112.7-119.3 11.5 -0.3 -7.3 52.9 79 79 A I T 3 S+ 0 0 52 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.675 82.1 45.8 -66.7 -17.1 -2.3 -5.4 50.2 80 80 A W T >> S+ 0 0 20 -3,-0.2 3,-1.3 1,-0.1 4,-0.6 0.407 81.8 102.8-102.5 4.9 -4.0 -8.6 48.8 81 81 A D G X4 + 0 0 59 -3,-1.7 3,-1.0 1,-0.2 -1,-0.1 0.839 69.1 63.0 -56.8 -40.7 -5.0 -10.1 52.2 82 82 A E G 34 S+ 0 0 96 -4,-0.3 -1,-0.2 1,-0.3 -2,-0.1 0.614 109.5 37.2 -69.3 -13.7 -8.7 -9.3 52.2 83 83 A W G <4 S+ 0 0 47 -3,-1.3 -1,-0.3 2,-0.1 -2,-0.2 0.450 92.0 108.6-116.0 -4.2 -9.6 -11.3 49.1 84 84 A A << - 0 0 24 -3,-1.0 6,-0.2 -4,-0.6 5,-0.1 -0.399 68.5-115.7 -79.9 150.5 -7.3 -14.4 49.5 85 85 A S > - 0 0 50 4,-2.4 3,-1.9 -2,-0.1 -1,-0.1 -0.197 41.5 -92.8 -70.0 172.5 -8.5 -17.9 50.5 86 86 A D T 3 S+ 0 0 165 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.745 131.6 50.9 -61.2 -20.6 -7.5 -19.4 53.8 87 87 A T T 3 S- 0 0 93 2,-0.1 -1,-0.3 -18,-0.0 -17,-0.2 0.439 125.0-104.3 -95.7 -0.5 -4.6 -21.0 51.9 88 88 A G S < S+ 0 0 7 -3,-1.9 -19,-2.3 1,-0.3 2,-0.2 0.503 71.0 146.8 96.6 5.9 -3.6 -17.7 50.4 89 89 A E B +F 68 0B 86 -21,-0.2 -4,-2.4 1,-0.1 -1,-0.3 -0.520 27.9 177.3 -83.9 143.3 -5.0 -18.3 46.9 90 90 A L - 0 0 4 -23,-1.5 52,-2.9 1,-0.3 53,-0.3 0.396 45.2-118.5-115.9 -2.3 -6.5 -15.6 44.6 91 91 A G - 0 0 17 50,-0.2 2,-2.5 -24,-0.2 -1,-0.3 -0.304 62.5 -32.2 82.1-176.6 -7.2 -17.6 41.6 92 92 A P S S+ 0 0 4 0, 0.0 49,-0.1 0, 0.0 -1,-0.1 -0.346 87.9 152.1 -81.7 66.0 -5.7 -17.0 38.1 93 93 A I >> - 0 0 0 -2,-2.5 4,-1.8 47,-0.1 3,-0.9 0.176 58.6 -41.8 -81.2-161.0 -5.4 -13.2 38.4 94 94 A Y H 3> S+ 0 0 5 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.761 131.8 45.4 -30.8 -65.1 -2.9 -10.8 36.8 95 95 A G H 3> S+ 0 0 0 -29,-0.4 4,-2.1 1,-0.2 5,-0.3 0.861 112.8 50.9 -56.1 -42.6 0.4 -12.6 37.1 96 96 A V H <> S+ 0 0 24 -3,-0.9 4,-2.1 -30,-0.2 -1,-0.2 0.895 114.4 43.4 -64.5 -41.5 -1.0 -15.9 35.9 97 97 A Q H X S+ 0 0 0 -4,-1.8 4,-0.7 2,-0.2 14,-0.4 0.893 113.6 51.3 -73.0 -38.8 -2.6 -14.3 32.8 98 98 A W H < S+ 0 0 0 -4,-2.9 13,-1.7 -5,-0.3 14,-1.2 0.900 126.0 23.8 -60.7 -43.4 0.5 -12.2 32.0 99 99 A R H < S+ 0 0 75 -4,-2.1 -2,-0.2 11,-0.2 -1,-0.2 0.657 137.0 20.8-100.9 -20.7 2.9 -15.1 32.2 100 100 A S H < + 0 0 33 -4,-2.1 10,-0.2 -5,-0.3 -2,-0.2 -0.228 61.6 173.5-155.0 52.3 0.7 -18.2 31.5 101 101 A W E < -G 109 0C 3 8,-2.1 8,-3.1 -4,-0.7 2,-0.6 -0.511 41.4-119.3 -63.6 119.0 -2.6 -17.5 29.7 102 102 A P E -G 108 0C 42 0, 0.0 6,-0.2 0, 0.0 298,-0.2 -0.539 28.1-152.1 -69.5 113.6 -3.9 -21.0 29.0 103 103 A A > - 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