==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METHYLTRANSFERASE 25-JUN-97 1TDU . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR T.J.STOUT,C.R.SAGE,R.M.STROUD . 530 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20447.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 374 70.6 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 . 80 15.1 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 . 61 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 24.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.7 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 0 2 0 3 1 0 0 2 1 3 0 0 0 0 1 0 1 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 2 0 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 6 0, 0.0 4,-2.8 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 147.5 23.4 20.7 49.7 2 2 A K H > + 0 0 136 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.873 360.0 45.3 -46.1 -52.1 24.5 24.2 50.8 3 3 A Q H > S+ 0 0 62 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.902 115.5 49.0 -58.7 -43.4 25.5 25.5 47.3 4 4 A Y H > S+ 0 0 1 -3,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.938 110.6 47.1 -65.1 -51.0 22.4 24.0 45.8 5 5 A L H X S+ 0 0 21 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.883 110.1 55.7 -64.4 -33.7 19.9 25.5 48.4 6 6 A E H X S+ 0 0 108 -4,-2.3 4,-2.1 -5,-0.3 -1,-0.2 0.896 106.4 50.6 -62.4 -37.8 21.6 28.9 48.0 7 7 A L H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 5,-0.3 0.950 108.1 51.5 -65.4 -48.0 21.0 28.8 44.2 8 8 A M H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.935 112.2 47.5 -53.8 -45.5 17.3 28.0 44.7 9 9 A Q H X S+ 0 0 75 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.879 109.6 53.7 -65.0 -37.0 17.0 31.0 47.0 10 10 A K H X S+ 0 0 58 -4,-2.1 4,-2.5 2,-0.2 5,-0.4 0.925 109.0 46.3 -68.3 -40.4 18.9 33.2 44.5 11 11 A V H X S+ 0 0 0 -4,-2.5 4,-2.2 3,-0.2 -2,-0.2 0.927 115.5 49.0 -72.9 -31.4 16.6 32.4 41.6 12 12 A L H < S+ 0 0 33 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.926 118.4 38.4 -64.8 -40.9 13.6 33.0 44.0 13 13 A D H < S+ 0 0 113 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.793 135.5 19.0 -80.2 -28.5 15.0 36.4 45.3 14 14 A E H < S+ 0 0 123 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.485 92.4 115.5-121.2 -6.6 16.4 37.6 42.0 15 15 A G < - 0 0 19 -4,-2.2 2,-0.3 -5,-0.4 14,-0.2 -0.264 50.5-143.2 -70.9 151.9 14.7 35.7 39.2 16 16 A T E -A 28 0A 30 12,-2.3 12,-2.6 -2,-0.0 2,-0.3 -0.843 28.6-100.7-109.4 148.1 12.4 37.3 36.6 17 17 A Q E -A 27 0A 156 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.523 45.4-174.7 -71.0 127.8 9.3 35.6 35.2 18 18 A K E -A 26 0A 9 8,-2.6 8,-2.7 -2,-0.3 2,-0.2 -0.955 25.8-134.4-126.7 142.9 9.8 34.1 31.8 19 19 A N - 0 0 119 -2,-0.4 2,-0.3 6,-0.2 5,-0.1 -0.575 34.2-167.6 -80.6 153.9 7.6 32.4 29.2 20 20 A D > - 0 0 18 -2,-0.2 3,-2.6 1,-0.1 5,-0.1 -0.975 37.0 -96.5-143.8 164.0 9.3 29.2 27.8 21 21 A R T 3 S+ 0 0 134 -2,-0.3 -1,-0.1 1,-0.3 369,-0.0 0.811 121.7 55.7 -51.6 -31.3 8.9 26.7 24.9 22 22 A T T 3 S- 0 0 12 1,-0.1 2,-0.3 241,-0.0 -1,-0.3 0.340 105.0-130.8 -78.0 -0.8 6.9 24.2 27.1 23 23 A G S < S+ 0 0 66 -3,-2.6 -2,-0.1 1,-0.1 -1,-0.1 0.249 77.6 113.3 68.3 -16.1 4.4 27.0 27.9 24 24 A T S S- 0 0 45 -2,-0.3 187,-0.2 240,-0.1 -1,-0.1 0.745 73.9-127.4 -56.3 -29.0 4.7 26.3 31.7 25 25 A G - 0 0 13 -5,-0.1 185,-2.5 185,-0.1 2,-0.3 0.367 23.8-145.7 81.1 137.1 6.4 29.6 32.8 26 26 A T E -AB 18 209A 3 -8,-2.7 -8,-2.6 183,-0.3 2,-0.6 -0.933 17.8-127.2-132.2 151.0 9.6 29.9 34.8 27 27 A L E -AB 17 208A 32 181,-3.4 181,-2.5 -2,-0.3 2,-0.4 -0.939 48.3-165.8 -88.7 128.2 11.4 32.0 37.4 28 28 A S E +AB 16 207A 2 -12,-2.6 -12,-2.3 -2,-0.6 2,-0.3 -0.922 31.2 174.0-135.7 130.6 14.8 32.8 35.8 29 29 A I E - B 0 206A 14 177,-2.6 177,-2.2 -2,-0.4 2,-0.5 -0.847 23.9-139.5-113.0 157.4 18.3 34.1 36.5 30 30 A F E + B 0 205A 8 -2,-0.3 175,-0.2 175,-0.2 174,-0.2 -0.956 66.5 17.3-120.7 123.3 21.2 34.2 34.0 31 31 A G E + 0 0 2 173,-2.1 2,-0.3 -2,-0.5 173,-0.2 0.608 63.2 162.2 92.1 104.4 24.8 33.4 34.8 32 32 A H E - B 0 203A 29 171,-1.4 171,-2.7 -3,-0.1 2,-0.4 -0.971 15.3-165.8-150.8 145.8 25.7 31.5 37.9 33 33 A Q E + B 0 202A 42 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.986 9.4 169.8-136.1 143.9 28.8 29.6 39.2 34 34 A M E - B 0 201A 15 167,-1.9 167,-3.1 -2,-0.4 2,-0.4 -0.993 19.2-140.6-149.0 151.8 29.4 27.2 42.1 35 35 A R E - B 0 200A 84 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.927 5.8-165.5-121.9 132.8 32.2 24.9 43.2 36 36 A F E - B 0 199A 7 163,-2.6 163,-2.7 -2,-0.4 2,-1.1 -0.966 15.3-146.8-115.1 116.2 32.0 21.4 44.7 37 37 A N E > - B 0 198A 60 -2,-0.5 3,-2.0 161,-0.2 4,-0.5 -0.777 9.3-158.9 -84.8 106.7 35.2 20.1 46.3 38 38 A L T 3 S+ 0 0 7 159,-1.9 3,-0.4 -2,-1.1 -1,-0.2 0.666 86.7 67.0 -66.2 -17.0 35.0 16.4 45.6 39 39 A Q T 3 S+ 0 0 96 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.836 94.0 61.4 -66.3 -31.1 37.4 15.6 48.5 40 40 A D S < S- 0 0 111 -3,-2.0 2,-0.2 1,-0.2 -1,-0.2 0.748 124.5 -61.5 -66.5 -26.0 34.7 16.9 50.9 41 41 A G - 0 0 8 -4,-0.5 -1,-0.2 -3,-0.4 188,-0.2 -0.820 64.1 -62.5 157.4 163.6 32.1 14.2 49.9 42 42 A F - 0 0 4 186,-3.0 2,-2.3 -2,-0.2 137,-0.1 -0.627 52.3-127.9 -73.1 125.5 30.1 12.9 46.9 43 43 A P + 0 0 2 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.303 56.4 139.6 -82.1 64.1 27.8 15.8 45.8 44 44 A L - 0 0 0 -2,-2.3 132,-0.1 135,-0.1 -2,-0.1 -0.934 59.8-107.9-103.5 118.5 24.4 14.0 45.8 45 45 A V - 0 0 1 -2,-0.6 5,-0.5 130,-0.2 3,-0.0 -0.097 30.4-172.9 -56.0 138.6 21.7 16.2 47.3 46 46 A T + 0 0 0 179,-0.1 209,-2.9 3,-0.1 -1,-0.1 0.528 68.7 81.9-107.3 -11.5 20.4 15.3 50.7 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.673 111.2 14.7 -72.8 -9.8 17.4 17.7 51.2 48 48 A K S S- 0 0 18 207,-0.0 2,-0.5 -3,-0.0 209,-0.3 -0.957 98.2 -92.9-145.4 160.2 15.3 15.2 49.1 49 49 A R - 0 0 146 -2,-0.3 2,-0.3 206,-0.2 209,-0.2 -0.638 39.7-158.2 -78.6 119.3 16.0 11.5 48.0 50 50 A C - 0 0 11 -2,-0.5 2,-1.5 -5,-0.5 207,-0.0 -0.713 19.0-122.2 -98.4 145.1 17.7 11.1 44.7 51 51 A H >> - 0 0 74 -2,-0.3 3,-1.1 1,-0.2 4,-1.0 -0.481 24.8-176.2 -85.2 80.1 17.7 8.0 42.5 52 52 A L H 3> S+ 0 0 32 -2,-1.5 4,-2.7 1,-0.2 5,-0.3 0.762 74.7 69.9 -35.4 -43.4 21.4 7.0 41.9 53 53 A R H 3> S+ 0 0 116 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.909 101.6 42.6 -45.9 -51.3 20.5 4.1 39.6 54 54 A S H <> S+ 0 0 5 -3,-1.1 4,-2.1 2,-0.2 -1,-0.2 0.856 112.5 54.4 -70.1 -34.9 19.3 6.4 36.7 55 55 A I H X S+ 0 0 1 -4,-1.0 4,-2.1 2,-0.2 -2,-0.2 0.970 113.3 40.9 -64.0 -48.6 22.3 8.7 37.2 56 56 A I H X S+ 0 0 12 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.961 116.2 48.6 -70.1 -48.5 24.9 5.9 36.9 57 57 A H H X S+ 0 0 14 -4,-2.6 4,-2.0 -5,-0.3 -1,-0.2 0.859 110.2 52.1 -61.2 -33.0 23.1 4.1 34.0 58 58 A E H X S+ 0 0 4 -4,-2.1 4,-2.6 -5,-0.2 -1,-0.2 0.952 111.0 47.2 -68.8 -43.2 22.7 7.3 32.1 59 59 A L H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.964 112.7 48.6 -58.1 -51.1 26.5 8.2 32.4 60 60 A L H X S+ 0 0 13 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.904 111.7 51.3 -54.5 -40.8 27.5 4.6 31.4 61 61 A W H X>S+ 0 0 2 -4,-2.0 5,-1.3 -5,-0.2 4,-0.6 0.945 109.3 49.3 -62.3 -49.3 25.0 4.9 28.4 62 62 A F H ><5S+ 0 0 0 -4,-2.6 3,-1.9 1,-0.2 -2,-0.2 0.948 108.9 53.8 -52.6 -50.3 26.6 8.3 27.3 63 63 A L H 3<5S+ 0 0 2 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.765 102.4 57.3 -61.9 -28.1 30.1 6.7 27.5 64 64 A Q H 3<5S- 0 0 115 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.646 114.1-115.9 -73.5 -13.2 29.2 3.9 25.2 65 65 A G T <<5 + 0 0 22 -3,-1.9 2,-0.2 -4,-0.6 -3,-0.2 0.502 64.2 151.6 87.5 7.4 28.1 6.3 22.4 66 66 A D < + 0 0 52 -5,-1.3 29,-0.4 29,-0.2 -1,-0.3 -0.433 27.5 170.3 -80.0 135.7 24.5 5.2 22.6 67 67 A T + 0 0 27 -2,-0.2 23,-2.1 28,-0.1 2,-0.4 0.214 54.8 91.8-125.5 13.8 21.5 7.4 21.8 68 68 A N B > S-F 89 0B 38 21,-0.2 3,-0.7 22,-0.1 4,-0.4 -0.906 71.1-137.4-110.3 134.9 18.8 4.8 21.8 69 69 A I T 3> S+ 0 0 12 19,-2.9 4,-2.6 -2,-0.4 5,-0.2 0.493 79.9 97.7 -74.8 -4.8 16.8 4.2 25.1 70 70 A A H 3> S+ 0 0 48 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.901 85.0 49.9 -48.3 -45.5 16.7 0.3 24.8 71 71 A Y H <> S+ 0 0 59 -3,-0.7 4,-1.0 2,-0.2 -1,-0.2 0.950 110.1 50.5 -55.5 -50.7 19.8 0.0 27.2 72 72 A L H 4>S+ 0 0 1 -4,-0.4 5,-3.1 1,-0.2 3,-0.4 0.901 110.7 49.8 -60.1 -40.3 18.1 2.4 29.7 73 73 A H H ><5S+ 0 0 85 -4,-2.6 3,-2.2 3,-0.2 -2,-0.2 0.943 102.7 58.7 -62.9 -45.2 14.9 0.2 29.5 74 74 A E H 3<5S+ 0 0 146 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.758 114.5 41.6 -52.7 -24.7 16.9 -3.1 30.1 75 75 A N T 3<5S- 0 0 46 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.253 119.6-106.6-108.5 15.1 17.9 -1.3 33.3 76 76 A N T < 5 + 0 0 133 -3,-2.2 2,-0.7 1,-0.2 -3,-0.2 0.731 70.0 142.8 63.0 28.7 14.5 0.3 34.4 77 77 A V < + 0 0 0 -5,-3.1 -1,-0.2 -6,-0.2 3,-0.1 -0.847 15.5 163.2-102.8 113.9 15.5 3.8 33.5 78 78 A T > + 0 0 86 -2,-0.7 3,-1.8 1,-0.1 4,-0.3 0.396 40.3 109.5-107.7 -0.1 12.7 5.7 32.1 79 79 A I T 3 S+ 0 0 12 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.710 83.7 45.0 -54.1 -23.8 14.0 9.4 32.4 80 80 A W T >> S+ 0 0 14 -3,-0.1 3,-0.9 1,-0.1 4,-0.8 0.427 82.4 101.1-101.7 7.1 14.5 9.7 28.6 81 81 A D G X4 S+ 0 0 54 -3,-1.8 3,-0.5 1,-0.2 -1,-0.1 0.837 71.9 59.5 -64.2 -39.1 11.1 8.2 27.3 82 82 A E G 34 S+ 0 0 137 -4,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.779 110.6 42.9 -59.9 -24.9 9.1 11.4 26.5 83 83 A W G <4 S+ 0 0 32 -3,-0.9 2,-0.2 2,-0.1 -1,-0.2 0.619 93.6 97.7 -99.7 -14.0 11.7 12.6 24.0 84 84 A A << - 0 0 20 -4,-0.8 6,-0.2 -3,-0.5 5,-0.1 -0.515 67.8-128.9 -79.5 137.7 12.4 9.3 22.2 85 85 A D > - 0 0 61 4,-2.7 3,-2.7 -2,-0.2 4,-0.1 -0.187 43.2 -76.0 -73.8-179.9 10.7 8.4 19.0 86 86 A E T 3 S+ 0 0 177 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.760 132.7 50.1 -43.0 -37.2 8.8 5.2 18.0 87 87 A N T 3 S- 0 0 110 2,-0.1 -1,-0.3 1,-0.0 -17,-0.2 0.196 122.2-102.0 -90.6 14.7 12.2 3.3 17.7 88 88 A G S < S+ 0 0 12 -3,-2.7 -19,-2.9 1,-0.2 2,-0.3 0.491 77.2 143.7 77.7 2.0 13.6 4.4 21.1 89 89 A D B -F 68 0B 59 -21,-0.2 -4,-2.7 1,-0.1 -1,-0.2 -0.547 38.1-179.0 -89.2 139.3 15.8 7.0 19.4 90 90 A L - 0 0 4 -23,-2.1 52,-2.9 1,-0.3 53,-0.4 0.389 45.1-120.7-105.8 -4.4 16.8 10.5 20.5 91 91 A G - 0 0 24 -24,-0.3 2,-2.8 50,-0.2 -1,-0.3 -0.369 65.6 -25.6 86.2-174.8 19.0 11.5 17.5 92 92 A P S S+ 0 0 14 0, 0.0 49,-0.1 0, 0.0 5,-0.1 -0.205 90.6 146.6 -71.0 52.5 22.8 12.5 17.7 93 93 A V >> - 0 0 10 -2,-2.8 4,-1.4 47,-0.1 3,-1.2 0.041 64.2 -44.6 -79.1-162.7 22.6 13.7 21.4 94 94 A Y H 3> S+ 0 0 9 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.729 130.7 51.2 -35.8 -56.7 25.4 13.4 24.1 95 95 A G H 3> S+ 0 0 0 -29,-0.4 4,-1.7 1,-0.2 5,-0.3 0.886 113.1 45.6 -53.8 -42.6 26.6 9.8 23.6 96 96 A K H <> S+ 0 0 48 -3,-1.2 4,-2.5 -5,-0.2 -1,-0.2 0.925 115.1 45.8 -71.5 -41.3 27.2 10.3 19.8 97 97 A Q H X S+ 0 0 0 -4,-1.4 4,-0.8 1,-0.2 14,-0.4 0.910 113.0 50.9 -68.7 -41.3 28.9 13.7 20.1 98 98 A W H < S+ 0 0 2 -4,-2.7 14,-1.5 -5,-0.2 13,-1.0 0.857 125.9 24.1 -58.6 -41.6 31.2 12.5 22.9 99 99 A R H < S+ 0 0 57 -4,-1.7 -2,-0.2 -5,-0.3 -1,-0.2 0.641 136.8 20.3-102.4 -22.3 32.3 9.4 21.1 100 100 A A H < + 0 0 25 -4,-2.5 10,-0.2 -5,-0.3 -2,-0.2 -0.105 63.0 177.1-151.2 53.5 31.9 10.2 17.4 101 101 A W E < -G 109 0C 1 8,-2.0 8,-2.7 -4,-0.8 2,-0.4 -0.388 34.6-127.2 -60.2 117.2 31.7 13.9 16.5 102 102 A P E -G 108 0C 9 0, 0.0 299,-0.2 0, 0.0 6,-0.2 -0.524 21.9-153.7 -73.2 125.7 31.4 14.0 12.7 103 103 A T > - 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