==== 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 20-JUN-12 4FOA . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.C.M.REDDY,J.B.BRUNING,J.C.SACCHETTINI,TB STRUCTURAL GENOMI . 1040 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39597.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 749 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 168 16.2 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 . 8 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 103 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 117 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 259 24.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 1.6 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 3 0 4 4 0 0 4 5 3 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 4 9 4 0 0 0 4 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 6 0 1 0 4 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 0 A S 0 0 96 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-123.0 -0.4 30.2 35.9 2 1 A M - 0 0 146 1,-0.0 3,-0.1 3,-0.0 0, 0.0 -0.529 360.0-141.9 -97.5 169.5 -3.9 28.8 36.2 3 2 A T > + 0 0 24 -2,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.535 29.0 161.1-135.3 66.9 -5.6 27.2 39.2 4 3 A P H > S+ 0 0 30 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.900 83.4 47.4 -55.4 -40.8 -7.8 24.2 38.3 5 4 A Y H > S+ 0 0 0 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.933 111.5 47.2 -67.2 -48.3 -7.7 22.9 41.9 6 5 A E H > S+ 0 0 12 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.856 111.7 53.0 -62.3 -36.4 -8.4 26.3 43.7 7 6 A D H X S+ 0 0 93 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.912 111.6 44.3 -65.4 -44.3 -11.3 26.9 41.3 8 7 A L H X S+ 0 0 13 -4,-1.9 4,-2.5 -5,-0.2 5,-0.3 0.932 112.7 52.7 -66.9 -42.8 -12.8 23.5 42.1 9 8 A L H X S+ 0 0 0 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.943 113.0 44.0 -54.1 -51.0 -12.2 24.0 45.8 10 9 A R H X S+ 0 0 98 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.920 110.4 56.0 -60.2 -45.3 -14.0 27.4 45.6 11 10 A F H X S+ 0 0 99 -4,-2.6 4,-1.6 1,-0.2 5,-0.3 0.892 111.4 42.2 -56.9 -43.9 -16.8 25.9 43.5 12 11 A V H X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.879 112.5 54.4 -73.6 -36.8 -17.6 23.2 46.1 13 12 A L H < S+ 0 0 7 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.2 0.902 118.1 36.4 -58.2 -38.1 -17.2 25.7 48.9 14 13 A E H < S+ 0 0 132 -4,-2.4 -2,-0.2 -5,-0.1 -1,-0.2 0.637 134.6 17.5 -95.0 -17.9 -19.8 28.0 47.3 15 14 A T H < S+ 0 0 70 -4,-1.6 -3,-0.2 -5,-0.2 -2,-0.2 0.416 88.3 128.2-134.0 -5.1 -22.3 25.6 45.7 16 15 A G < - 0 0 11 -4,-1.9 14,-0.2 -5,-0.3 192,-0.1 -0.183 61.1-111.0 -62.2 148.5 -21.7 22.3 47.4 17 16 A T E -A 29 0A 33 12,-2.7 12,-1.8 1,-0.1 -1,-0.1 -0.674 32.6-122.4 -81.8 127.6 -24.5 20.3 49.0 18 17 A P E +A 28 0A 98 0, 0.0 2,-0.3 0, 0.0 10,-0.2 -0.354 36.5 171.0 -67.3 143.7 -24.5 20.1 52.9 19 18 A K E -A 27 0A 34 8,-2.2 8,-1.5 -2,-0.1 2,-0.3 -0.961 20.9-162.9-147.2 166.0 -24.3 16.7 54.6 20 19 A S - 0 0 71 -2,-0.3 2,-0.1 6,-0.2 364,-0.1 -0.964 14.7-146.8-150.6 138.8 -23.9 15.0 58.0 21 20 A D - 0 0 73 -2,-0.3 2,-2.1 1,-0.1 4,-0.1 -0.185 47.1-102.7-105.9 42.5 -23.1 11.4 58.7 22 21 A R S S+ 0 0 110 1,-0.2 -1,-0.1 -2,-0.1 0, 0.0 -0.013 121.6 72.1 70.3 -37.4 -24.9 10.8 62.0 23 22 A T S S- 0 0 125 -2,-2.1 -1,-0.2 0, 0.0 -3,-0.0 0.668 114.1-118.2 -76.6 -18.2 -21.6 11.1 63.9 24 23 A G S S+ 0 0 48 0, 0.0 -2,-0.1 0, 0.0 0, 0.0 0.517 70.7 137.8 95.4 9.1 -22.0 14.8 63.1 25 24 A T - 0 0 65 -4,-0.1 187,-0.2 186,-0.0 186,-0.2 0.951 44.0-160.3 -52.3 -64.1 -18.8 15.0 61.0 26 25 A G - 0 0 2 184,-0.1 185,-1.9 185,-0.1 186,-0.3 0.518 16.1-171.2 90.8 132.3 -20.3 17.2 58.2 27 26 A T E -AB 19 210A 16 -8,-1.5 -8,-2.2 183,-0.3 2,-0.4 -0.948 23.8-138.6-146.6 164.1 -19.4 18.0 54.6 28 27 A R E +AB 18 209A 62 181,-1.8 181,-2.7 -2,-0.3 2,-0.3 -0.996 41.6 178.6-121.7 132.8 -20.1 20.1 51.6 29 28 A S E -AB 17 208A 0 -12,-1.8 -12,-2.7 -2,-0.4 2,-0.3 -0.976 29.4-173.2-145.5 148.9 -20.0 18.1 48.4 30 29 A L E - B 0 207A 24 177,-2.2 177,-3.2 -2,-0.3 2,-0.4 -0.926 24.6-134.0-129.6 160.1 -20.4 17.9 44.6 31 30 A F E S+ B 0 206A 6 -2,-0.3 175,-0.2 175,-0.2 174,-0.2 -0.897 71.8 14.9-118.2 142.6 -20.3 14.8 42.4 32 31 A G E S+ 0 0 0 173,-1.2 2,-0.3 -2,-0.4 -1,-0.2 0.986 74.5 162.7 66.5 64.4 -18.5 14.2 39.1 33 32 A Q E - B 0 204A 21 171,-1.1 171,-2.9 172,-0.3 2,-0.4 -0.853 18.8-158.7-117.7 155.0 -16.0 17.0 38.9 34 33 A Q E - B 0 203A 48 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.993 10.6-176.6-142.5 136.3 -12.9 17.3 36.7 35 34 A M E - B 0 202A 6 167,-2.5 167,-3.0 -2,-0.4 2,-0.4 -0.961 9.6-160.4-124.5 146.0 -9.6 19.2 36.6 36 35 A R E - B 0 201A 69 -2,-0.3 2,-0.4 165,-0.2 165,-0.2 -0.987 3.4-168.6-126.7 146.7 -6.9 19.2 34.0 37 36 A Y E - B 0 200A 13 163,-2.4 163,-2.6 -2,-0.4 2,-1.0 -0.993 22.1-135.0-127.5 135.1 -3.2 20.3 34.2 38 37 A D E > - B 0 199A 84 -2,-0.4 3,-1.8 161,-0.2 4,-0.3 -0.787 18.5-166.1 -87.3 101.3 -0.9 20.7 31.3 39 38 A L G > S+ 0 0 5 159,-2.0 3,-1.1 -2,-1.0 -1,-0.2 0.748 82.1 66.2 -63.4 -25.4 2.2 18.9 32.6 40 39 A S G 3 S+ 0 0 65 158,-0.7 -1,-0.3 1,-0.2 3,-0.1 0.740 100.4 52.3 -67.7 -21.8 4.4 20.4 29.9 41 40 A A G < S- 0 0 64 -3,-1.8 -1,-0.2 1,-0.3 2,-0.2 0.471 127.8 -45.1 -91.7 -3.3 3.9 23.9 31.4 42 41 A G < - 0 0 9 -3,-1.1 -1,-0.3 -4,-0.3 188,-0.2 -0.700 63.5 -78.3 146.8 154.6 4.8 22.9 35.0 43 42 A F - 0 0 1 186,-2.8 2,-2.3 -2,-0.2 137,-0.1 -0.713 41.9-126.2 -87.1 128.0 4.5 20.4 37.7 44 43 A P + 0 0 1 0, 0.0 2,-0.7 0, 0.0 139,-0.1 -0.232 57.4 139.4 -79.1 54.0 1.1 20.6 39.6 45 44 A L - 0 0 2 -2,-2.3 132,-0.1 184,-0.1 -2,-0.1 -0.890 62.3-111.3 -89.5 116.3 2.5 20.9 43.2 46 45 A L - 0 0 1 -2,-0.7 5,-0.4 130,-0.2 -43,-0.0 -0.104 30.0-170.6 -53.0 141.5 0.2 23.5 44.7 47 46 A T S S+ 0 0 2 179,-0.2 208,-2.4 207,-0.1 -1,-0.1 0.463 75.6 78.6-110.5 -4.4 1.8 26.9 45.6 48 47 A T S S+ 0 0 1 1,-0.2 2,-0.3 206,-0.2 -1,-0.1 0.575 115.9 7.0 -80.6 -7.9 -1.1 28.3 47.5 49 48 A K S S- 0 0 17 206,-0.1 2,-0.3 208,-0.0 208,-0.3 -0.913 93.8 -95.1-160.2 150.4 0.1 26.1 50.4 50 49 A K - 0 0 96 205,-0.4 2,-0.5 -2,-0.3 208,-0.3 -0.518 37.3-153.8 -67.2 128.5 3.2 23.9 50.8 51 50 A V - 0 0 7 -5,-0.4 2,-1.6 -2,-0.3 3,-0.1 -0.923 21.3-119.8-103.3 131.1 2.4 20.4 49.9 52 51 A H > + 0 0 97 -2,-0.5 4,-1.4 1,-0.2 3,-0.3 -0.493 37.3 174.2 -71.3 88.5 4.6 17.7 51.6 53 52 A F H > + 0 0 22 -2,-1.6 4,-3.1 1,-0.2 5,-0.3 0.818 68.4 70.0 -69.5 -30.6 6.1 16.2 48.4 54 53 A K H > S+ 0 0 83 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.924 103.2 43.0 -52.3 -49.0 8.4 13.9 50.4 55 54 A S H > S+ 0 0 9 -3,-0.3 4,-2.7 2,-0.2 5,-0.3 0.914 112.7 54.1 -64.3 -41.8 5.5 11.8 51.6 56 55 A V H X S+ 0 0 0 -4,-1.4 4,-2.2 1,-0.2 -2,-0.2 0.960 111.9 43.6 -53.8 -53.6 3.9 11.9 48.1 57 56 A A H X S+ 0 0 0 -4,-3.1 4,-2.2 1,-0.2 5,-0.2 0.916 115.1 47.5 -63.8 -45.2 7.1 10.6 46.5 58 57 A Y H X S+ 0 0 16 -4,-2.3 4,-2.3 -5,-0.3 -1,-0.2 0.932 110.8 51.2 -63.8 -43.9 7.8 7.9 49.1 59 58 A E H X S+ 0 0 13 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.914 110.8 49.6 -60.2 -43.0 4.2 6.6 49.0 60 59 A L H X S+ 0 0 0 -4,-2.2 4,-2.7 -5,-0.3 -1,-0.2 0.902 110.4 48.5 -61.0 -44.1 4.3 6.3 45.2 61 60 A L H X S+ 0 0 11 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.877 111.0 53.4 -64.5 -34.3 7.6 4.4 45.3 62 61 A W H <>S+ 0 0 0 -4,-2.3 5,-1.7 2,-0.2 4,-0.4 0.915 109.1 46.8 -65.8 -47.1 6.0 2.2 47.9 63 62 A F H ><5S+ 0 0 0 -4,-2.6 3,-1.8 1,-0.2 -2,-0.2 0.927 111.9 51.9 -55.3 -47.3 3.0 1.5 45.6 64 63 A L H 3<5S+ 0 0 5 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.808 101.9 59.2 -67.1 -29.2 5.5 0.8 42.8 65 64 A R T 3<5S- 0 0 125 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.615 110.9-126.3 -65.6 -15.9 7.3 -1.7 45.1 66 65 A G T < 5 + 0 0 18 -3,-1.8 -3,-0.2 -4,-0.4 -2,-0.1 0.687 53.8 165.7 74.3 19.3 4.0 -3.5 45.2 67 66 A D < - 0 0 31 -5,-1.7 29,-0.4 1,-0.1 30,-0.3 -0.301 31.5-178.6 -72.9 146.5 4.4 -3.3 49.0 68 67 A S + 0 0 30 28,-0.1 23,-1.2 -3,-0.1 2,-0.5 0.432 61.0 80.5-122.1 -3.6 1.6 -3.9 51.5 69 68 A N B > -F 90 0B 40 21,-0.2 3,-0.9 22,-0.1 4,-0.3 -0.909 69.7-141.7-111.1 131.2 3.3 -3.2 54.8 70 69 A I T >> S+ 0 0 12 19,-2.4 4,-2.4 -2,-0.5 3,-0.9 0.617 78.9 100.4 -64.3 -13.8 3.9 0.3 56.1 71 70 A G H 3> S+ 0 0 27 18,-0.3 4,-2.5 1,-0.3 -1,-0.2 0.855 81.1 48.0 -40.1 -51.7 7.3 -0.7 57.5 72 71 A W H <> S+ 0 0 44 -3,-0.9 4,-0.8 2,-0.2 -1,-0.3 0.858 110.5 51.6 -64.0 -35.9 9.2 0.9 54.5 73 72 A L H X4>S+ 0 0 1 -3,-0.9 5,-2.2 -4,-0.3 3,-1.5 0.974 110.0 49.9 -63.0 -52.7 7.2 4.1 54.8 74 73 A H H ><5S+ 0 0 86 -4,-2.4 3,-2.9 1,-0.3 -2,-0.2 0.905 101.2 61.8 -49.5 -51.0 8.0 4.3 58.5 75 74 A E H 3<5S+ 0 0 152 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.800 111.7 41.2 -45.0 -31.8 11.7 3.8 57.8 76 75 A H T <<5S- 0 0 53 -3,-1.5 -1,-0.3 -4,-0.8 -2,-0.2 0.245 122.6-104.5-108.3 11.3 11.5 7.0 55.8 77 76 A G T < 5S+ 0 0 50 -3,-2.9 2,-0.6 1,-0.2 -3,-0.2 0.649 72.3 140.4 81.5 17.1 9.3 8.9 58.2 78 77 A V < + 0 0 1 -5,-2.2 -1,-0.2 -6,-0.1 3,-0.2 -0.846 16.9 167.1 -97.5 120.2 6.0 8.7 56.3 79 78 A T > + 0 0 81 -2,-0.6 3,-1.6 1,-0.1 4,-0.5 0.329 38.8 110.4-119.6 4.9 3.2 8.1 58.7 80 79 A I T 3 S+ 0 0 62 1,-0.3 3,-0.3 2,-0.1 4,-0.2 0.759 85.2 43.8 -56.6 -29.6 0.1 8.6 56.6 81 80 A W T >> S+ 0 0 21 -3,-0.2 3,-1.0 1,-0.2 4,-0.6 0.531 86.3 95.7 -94.7 -5.9 -0.9 5.0 56.6 82 81 A D G X4 S+ 0 0 53 -3,-1.6 3,-1.1 1,-0.3 -1,-0.2 0.855 75.1 61.8 -52.2 -43.5 -0.2 4.4 60.3 83 82 A E G 34 S+ 0 0 81 -4,-0.5 -1,-0.3 -3,-0.3 -2,-0.1 0.866 111.1 37.5 -53.4 -39.0 -3.9 4.9 61.3 84 83 A W G <4 S+ 0 0 124 -3,-1.0 -1,-0.2 -4,-0.2 -2,-0.2 0.399 89.2 113.0-101.5 1.4 -5.1 2.0 59.3 85 84 A A << - 0 0 25 -3,-1.1 6,-0.2 -4,-0.6 -16,-0.1 -0.371 66.2-113.5 -77.2 152.4 -2.4 -0.6 59.7 86 85 A S > - 0 0 56 4,-2.5 3,-2.0 1,-0.1 -1,-0.1 -0.157 45.1 -87.9 -68.8 175.6 -2.8 -4.0 61.5 87 86 A D T 3 S+ 0 0 117 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.667 135.0 46.9 -60.5 -14.2 -0.8 -4.6 64.7 88 87 A T T 3 S- 0 0 105 2,-0.1 -1,-0.3 0, 0.0 -17,-0.2 0.354 123.4-103.0-108.7 2.9 1.9 -5.9 62.4 89 88 A G S < S+ 0 0 8 -3,-2.0 -19,-2.4 1,-0.3 -18,-0.3 0.589 74.1 142.3 85.5 12.0 1.8 -3.0 59.9 90 89 A E B -F 69 0B 75 -21,-0.2 -4,-2.5 -20,-0.1 -1,-0.3 -0.587 31.1-176.1 -87.0 150.0 -0.2 -4.9 57.2 91 90 A L - 0 0 3 -23,-1.2 52,-2.1 1,-0.4 53,-0.3 0.301 40.6-114.5-126.3 4.8 -2.8 -3.2 55.1 92 91 A G - 0 0 20 50,-0.2 2,-2.3 -24,-0.1 -1,-0.4 -0.257 65.4 -33.9 77.8-175.0 -4.3 -6.1 53.1 93 92 A P S S+ 0 0 6 0, 0.0 49,-0.2 0, 0.0 -1,-0.1 -0.373 87.3 154.0 -84.4 66.8 -4.0 -6.3 49.3 94 93 A I >> - 0 0 3 -2,-2.3 3,-1.9 47,-0.1 4,-1.5 0.007 59.8 -46.0 -82.3-169.7 -4.1 -2.6 48.5 95 94 A Y H 3> S+ 0 0 10 1,-0.3 4,-3.4 2,-0.2 5,-0.3 0.691 132.6 50.4 -26.0 -58.7 -2.8 -0.5 45.6 96 95 A G H 3> S+ 0 0 0 -29,-0.4 4,-1.9 1,-0.2 -1,-0.3 0.897 112.2 46.9 -56.4 -42.4 0.7 -2.0 45.5 97 96 A V H <> S+ 0 0 32 -3,-1.9 4,-1.6 -30,-0.3 -1,-0.2 0.902 117.5 42.8 -68.8 -41.4 -0.6 -5.6 45.4 98 97 A Q H X S+ 0 0 0 -4,-1.5 4,-0.8 2,-0.2 14,-0.4 0.908 113.9 50.2 -71.6 -44.4 -3.2 -4.8 42.7 99 98 A W H < S+ 0 0 1 -4,-3.4 14,-1.4 -5,-0.2 13,-1.3 0.879 125.6 26.6 -58.6 -40.5 -0.9 -2.6 40.5 100 99 A R H < S+ 0 0 61 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.571 137.7 15.4-103.6 -12.9 1.9 -5.2 40.5 101 100 A S H < + 0 0 37 -4,-1.6 10,-0.2 -5,-0.2 -2,-0.2 -0.115 61.6 175.7-164.2 52.6 0.1 -8.5 41.0 102 101 A W E < -G 110 0C 3 8,-2.2 8,-2.7 -4,-0.8 2,-0.4 -0.497 39.1-120.7 -63.4 122.2 -3.6 -8.6 40.5 103 102 A P E -G 109 0C 41 0, 0.0 293,-0.3 0, 0.0 6,-0.2 -0.547 27.6-158.2 -76.0 126.7 -4.6 -12.3 40.9 104 103 A A > - 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