==== 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 TRANSFERASE (METHYLTRANSFERASE) 15-AUG-95 1TSD . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.WEICHSEL,W.R.MONTFORT . 530 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20387.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 364 68.7 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 . 83 15.7 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 . 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 . 47 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 125 23.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.5 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 1 2 1 1 0 0 2 0 4 0 0 0 0 2 0 0 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 3 3 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 6 0, 0.0 4,-2.5 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 147.6 23.7 20.8 49.8 2 2 A K H > + 0 0 111 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.855 360.0 50.2 -45.7 -49.5 24.6 24.3 50.9 3 3 A Q H > S+ 0 0 58 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.881 111.4 44.0 -60.6 -44.2 25.5 25.3 47.3 4 4 A Y H > S+ 0 0 0 -3,-0.5 4,-2.4 2,-0.2 5,-0.2 0.926 114.0 52.3 -69.1 -45.2 22.3 24.1 45.6 5 5 A L H X S+ 0 0 10 -4,-2.5 4,-2.2 1,-0.2 5,-0.3 0.933 109.1 49.9 -59.5 -44.3 20.1 25.6 48.4 6 6 A E H X S+ 0 0 111 -4,-2.4 4,-1.8 -5,-0.3 -1,-0.2 0.885 109.3 52.1 -62.8 -38.2 21.9 29.0 47.9 7 7 A L H X S+ 0 0 1 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.923 109.1 49.6 -64.1 -46.7 21.3 28.8 44.2 8 8 A M H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.931 110.7 49.5 -53.4 -49.9 17.5 28.1 44.7 9 9 A Q H X S+ 0 0 76 -4,-2.2 4,-3.0 1,-0.2 5,-0.2 0.927 110.2 53.9 -54.2 -44.7 17.2 31.1 47.2 10 10 A K H X S+ 0 0 53 -4,-1.8 4,-2.3 -5,-0.3 -1,-0.2 0.886 106.6 47.9 -62.1 -43.4 19.0 33.2 44.6 11 11 A V H X S+ 0 0 0 -4,-1.7 4,-2.9 2,-0.2 -2,-0.2 0.925 114.9 48.5 -66.1 -41.3 16.5 32.4 41.7 12 12 A L H < S+ 0 0 36 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.906 117.8 40.1 -61.7 -47.3 13.7 33.1 44.1 13 13 A D H < S+ 0 0 112 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.709 133.6 17.7 -75.8 -29.0 15.3 36.4 45.3 14 14 A E H < S+ 0 0 130 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.499 90.6 118.4-127.8 3.8 16.5 37.7 41.9 15 15 A G < - 0 0 20 -4,-2.9 2,-0.3 -5,-0.1 14,-0.2 -0.362 50.1-142.1 -75.2 154.6 14.8 35.8 39.2 16 16 A T E -A 28 0A 32 12,-2.2 12,-3.9 -2,-0.1 2,-0.4 -0.815 27.9-105.5-110.6 145.5 12.6 37.4 36.6 17 17 A Q E -A 27 0A 163 -2,-0.3 2,-0.4 10,-0.2 10,-0.3 -0.633 46.7-179.4 -72.2 121.8 9.4 35.8 35.3 18 18 A K E -A 26 0A 10 8,-2.6 8,-2.5 -2,-0.4 2,-0.1 -0.967 27.4-128.6-129.6 145.0 10.0 34.4 31.8 19 19 A N - 0 0 119 -2,-0.4 2,-0.3 6,-0.2 5,-0.0 -0.449 33.1-165.4 -76.1 165.1 7.8 32.6 29.3 20 20 A D > - 0 0 14 -2,-0.1 3,-1.5 1,-0.0 370,-0.1 -0.940 34.4-102.4-149.1 165.9 9.4 29.4 27.9 21 21 A R T 3 S+ 0 0 124 -2,-0.3 369,-0.0 1,-0.3 243,-0.0 0.710 117.8 60.3 -61.7 -29.6 8.9 27.0 25.0 22 22 A T T 3 S- 0 0 20 1,-0.1 -1,-0.3 241,-0.1 242,-0.2 0.538 106.2-130.2 -74.3 -8.0 7.2 24.3 27.3 23 23 A G S < S+ 0 0 66 -3,-1.5 -2,-0.1 241,-0.1 -1,-0.1 0.346 78.8 109.4 73.1 2.6 4.6 27.0 28.0 24 24 A T S S- 0 0 43 -5,-0.0 -5,-0.1 1,-0.0 -3,-0.1 0.819 74.7-126.3 -74.4 -39.8 4.8 26.5 31.8 25 25 A G - 0 0 13 184,-0.1 185,-2.4 185,-0.1 186,-0.3 0.298 24.5-149.1 96.2 141.4 6.5 29.8 32.8 26 26 A T E -AB 18 209A 4 -8,-2.5 -8,-2.6 183,-0.3 2,-0.5 -0.873 18.7-128.5-138.0 167.3 9.7 30.1 34.8 27 27 A L E -AB 17 208A 28 181,-2.5 181,-1.9 -2,-0.3 2,-0.4 -0.989 46.7-172.7-109.3 121.9 11.6 32.3 37.3 28 28 A S E -AB 16 207A 1 -12,-3.9 -12,-2.2 -2,-0.5 2,-0.3 -0.951 30.2-175.5-136.1 152.4 15.0 32.9 35.9 29 29 A I E - B 0 206A 13 177,-2.4 177,-2.6 -2,-0.4 2,-0.4 -0.779 23.3-136.9-119.8 164.4 18.5 34.3 36.4 30 30 A F E + B 0 205A 8 -2,-0.3 175,-0.2 1,-0.3 174,-0.1 -0.974 69.5 16.3-134.1 114.2 21.3 34.4 33.9 31 31 A G E + 0 0 0 173,-1.6 2,-0.3 172,-0.4 -1,-0.3 0.698 63.8 163.0 92.7 113.1 24.9 33.5 34.8 32 32 A H E - B 0 203A 28 171,-1.0 171,-2.0 -3,-0.1 2,-0.3 -0.958 15.1-165.5-151.5 148.2 25.8 31.6 37.9 33 33 A Q E + B 0 202A 43 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.990 9.1 172.3-140.6 139.4 28.9 29.6 39.1 34 34 A M E - B 0 201A 13 167,-2.1 167,-3.3 -2,-0.3 2,-0.4 -0.997 16.3-146.9-145.4 146.2 29.4 27.2 42.0 35 35 A R E - B 0 200A 86 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.888 5.8-168.0-120.9 138.3 32.2 24.9 43.1 36 36 A F E - B 0 199A 6 163,-2.2 163,-2.8 -2,-0.4 2,-0.7 -0.976 18.4-142.9-121.1 115.3 32.1 21.5 44.8 37 37 A N E > - B 0 198A 62 -2,-0.5 3,-2.3 161,-0.2 4,-0.4 -0.737 11.6-152.9 -79.9 115.2 35.4 20.2 46.3 38 38 A L G > S+ 0 0 5 159,-2.4 3,-0.7 -2,-0.7 -1,-0.2 0.673 91.1 67.2 -64.7 -19.6 35.1 16.5 45.5 39 39 A Q G 3 S+ 0 0 95 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.722 90.7 63.4 -71.4 -22.6 37.3 15.7 48.4 40 40 A D G < S- 0 0 114 -3,-2.3 2,-0.2 1,-0.3 -1,-0.2 0.655 123.2 -74.2 -76.9 -18.6 34.6 17.0 50.7 41 41 A G < - 0 0 11 -3,-0.7 -1,-0.3 -4,-0.4 188,-0.2 -0.712 61.5 -54.0 141.9 166.6 32.3 14.3 49.7 42 42 A F - 0 0 2 186,-2.2 2,-2.0 -2,-0.2 137,-0.1 -0.698 50.0-128.0 -83.7 124.0 30.1 13.2 46.7 43 43 A P + 0 0 2 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.386 54.3 141.5 -76.0 63.4 27.7 15.9 45.8 44 44 A L - 0 0 0 -2,-2.0 132,-0.1 184,-0.1 -2,-0.0 -0.926 59.7-107.3 -99.0 123.0 24.4 13.9 45.8 45 45 A V - 0 0 1 -2,-0.5 5,-0.4 130,-0.1 3,-0.1 -0.230 32.4-175.1 -59.4 138.0 21.5 16.1 47.3 46 46 A T + 0 0 0 179,-0.1 209,-3.3 3,-0.1 -1,-0.1 0.569 69.5 79.8-109.1 -15.2 20.4 15.1 50.8 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 175,-0.1 -1,-0.1 0.374 111.0 15.1 -81.4 4.0 17.5 17.5 51.2 48 48 A K S S- 0 0 16 207,-0.2 2,-0.3 -3,-0.1 209,-0.3 -0.837 102.7 -89.1-160.5 149.0 15.3 15.2 49.1 49 49 A R - 0 0 117 -2,-0.3 2,-0.3 205,-0.2 209,-0.2 -0.556 40.7-169.4 -71.7 129.3 16.1 11.6 48.2 50 50 A C - 0 0 16 -5,-0.4 2,-0.5 -2,-0.3 -6,-0.0 -0.738 17.9-135.4-109.2 157.4 18.0 10.8 45.0 51 51 A H >> - 0 0 115 -2,-0.3 4,-0.9 1,-0.1 3,-0.6 -0.971 8.8-162.3-116.3 109.9 18.6 7.4 43.4 52 52 A L H 3> S+ 0 0 21 -2,-0.5 4,-2.5 1,-0.2 5,-0.2 0.842 82.3 70.0 -60.7 -36.4 22.2 6.9 42.3 53 53 A R H 3> S+ 0 0 127 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.900 96.6 49.0 -49.8 -49.4 21.4 4.0 40.0 54 54 A S H <> S+ 0 0 12 -3,-0.6 4,-2.0 1,-0.2 -1,-0.2 0.905 111.9 49.2 -64.7 -36.6 19.6 6.2 37.4 55 55 A I H X S+ 0 0 1 -4,-0.9 4,-1.8 2,-0.2 -1,-0.2 0.902 111.3 51.2 -68.4 -41.9 22.4 8.7 37.3 56 56 A I H X S+ 0 0 4 -4,-2.5 4,-2.2 1,-0.2 5,-0.3 0.954 111.0 46.2 -60.0 -55.4 24.9 5.8 36.9 57 57 A H H X S+ 0 0 11 -4,-2.7 4,-1.4 1,-0.2 -1,-0.2 0.820 109.0 54.1 -58.4 -40.3 23.1 4.2 34.0 58 58 A E H X S+ 0 0 1 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.910 111.7 47.1 -61.2 -42.1 22.6 7.5 32.1 59 59 A L H X S+ 0 0 2 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.848 109.0 50.8 -65.2 -43.4 26.4 8.1 32.3 60 60 A L H X S+ 0 0 17 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.858 110.7 53.0 -59.7 -35.6 27.4 4.6 31.2 61 61 A W H X>S+ 0 0 1 -4,-1.4 5,-1.8 -5,-0.3 4,-0.8 0.937 108.6 47.3 -65.8 -50.1 25.0 5.2 28.2 62 62 A F H ><5S+ 0 0 1 -4,-1.9 3,-1.2 1,-0.2 -2,-0.2 0.939 112.9 50.7 -57.9 -51.2 26.7 8.5 27.3 63 63 A L H 3<5S+ 0 0 3 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.759 104.1 57.6 -59.3 -31.9 30.1 6.8 27.6 64 64 A Q H 3<5S- 0 0 120 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.648 112.5-118.2 -72.3 -20.6 29.0 3.9 25.3 65 65 A G T <<5 + 0 0 24 -3,-1.2 2,-0.3 -4,-0.8 -3,-0.2 0.666 62.1 155.8 87.5 20.6 28.2 6.5 22.5 66 66 A D < + 0 0 55 -5,-1.8 29,-0.4 -6,-0.2 -1,-0.3 -0.632 28.4 170.9 -86.4 143.7 24.5 5.3 22.7 67 67 A T + 0 0 28 -2,-0.3 23,-2.1 28,-0.1 2,-0.4 0.189 54.0 91.5-132.8 12.5 21.5 7.4 21.6 68 68 A N B > S-F 89 0B 35 21,-0.2 3,-0.5 22,-0.1 4,-0.4 -0.872 70.5-136.3-114.8 142.5 18.7 4.8 21.8 69 69 A I T 3> S+ 0 0 14 19,-2.0 4,-1.9 -2,-0.4 3,-0.2 0.536 79.7 97.7 -76.6 -13.2 16.7 4.3 24.9 70 70 A A H 3> S+ 0 0 47 1,-0.3 4,-2.6 2,-0.2 3,-0.4 0.840 87.5 45.5 -43.6 -54.5 16.7 0.5 24.9 71 71 A Y H <> S+ 0 0 64 -3,-0.5 4,-0.8 1,-0.3 -1,-0.3 0.873 111.4 52.4 -57.8 -44.7 19.5 0.4 27.4 72 72 A L H 4>S+ 0 0 0 -4,-0.4 5,-4.0 -3,-0.2 -1,-0.3 0.776 111.5 48.7 -61.0 -33.9 17.8 3.0 29.5 73 73 A H H ><5S+ 0 0 79 -4,-1.9 3,-3.6 -3,-0.4 -2,-0.2 0.983 100.9 59.5 -67.0 -63.2 14.7 0.9 29.5 74 74 A E H 3<5S+ 0 0 156 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.642 116.2 39.4 -40.2 -24.9 16.3 -2.4 30.4 75 75 A N T 3<5S- 0 0 47 -4,-0.8 -1,-0.3 -5,-0.2 -2,-0.2 0.074 119.6-102.8-118.4 17.2 17.3 -0.4 33.5 76 76 A N T < 5 + 0 0 136 -3,-3.6 2,-0.7 1,-0.2 -3,-0.2 0.723 69.5 142.7 64.2 35.8 14.3 1.6 34.3 77 77 A V < + 0 0 1 -5,-4.0 -1,-0.2 -8,-0.2 -2,-0.1 -0.910 10.4 158.4-103.9 113.0 15.3 5.0 33.1 78 78 A T > + 0 0 68 -2,-0.7 3,-1.9 453,-0.3 4,-0.4 0.485 41.9 97.4-116.7 -1.5 12.3 6.5 31.5 79 79 A I G > S+ 0 0 19 1,-0.3 3,-0.7 452,-0.2 4,-0.2 0.885 86.3 51.3 -55.0 -41.2 13.1 10.3 31.5 80 80 A W G >> S+ 0 0 1 1,-0.2 3,-1.4 2,-0.1 4,-0.7 0.565 85.5 94.0 -71.7 -10.2 14.2 10.2 27.9 81 81 A D G X4 S+ 0 0 53 -3,-1.9 3,-0.6 1,-0.3 -1,-0.2 0.796 76.4 56.4 -55.0 -41.5 11.1 8.4 26.7 82 82 A E G <4 S+ 0 0 104 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.1 0.713 109.3 48.6 -63.4 -27.9 9.0 11.5 25.7 83 83 A W G <4 S+ 0 0 41 -3,-1.4 -1,-0.2 -4,-0.2 -2,-0.2 0.567 91.6 96.0 -88.2 -19.5 11.8 12.6 23.4 84 84 A A << - 0 0 19 -4,-0.7 6,-0.2 -3,-0.6 -16,-0.1 -0.521 68.5-126.3 -76.8 142.8 12.4 9.3 21.6 85 85 A D > - 0 0 63 4,-2.2 3,-1.4 -2,-0.2 -1,-0.1 0.069 44.6 -79.4 -74.6-173.6 10.9 8.4 18.2 86 86 A E T 3 S+ 0 0 172 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.713 134.3 50.4 -59.7 -27.8 9.0 5.2 17.4 87 87 A N T 3 S- 0 0 116 2,-0.1 -1,-0.3 -18,-0.0 -3,-0.0 0.421 121.2-106.0 -92.8 -4.2 12.3 3.4 17.2 88 88 A G S < S+ 0 0 8 -3,-1.4 -19,-2.0 1,-0.3 2,-0.3 0.525 72.8 146.2 91.2 11.7 13.6 4.7 20.5 89 89 A D B -F 68 0B 63 -21,-0.2 -4,-2.2 1,-0.1 -1,-0.3 -0.689 34.3-178.4 -89.5 143.8 16.0 7.1 18.8 90 90 A L - 0 0 4 -23,-2.1 52,-2.8 1,-0.4 53,-0.3 0.378 44.2-118.8-107.7 -9.6 17.0 10.5 20.1 91 91 A G - 0 0 22 -24,-0.3 2,-2.3 50,-0.2 -1,-0.4 -0.391 65.6 -30.4 90.0-178.5 19.3 11.6 17.2 92 92 A P S S+ 0 0 15 0, 0.0 49,-0.2 0, 0.0 -1,-0.1 -0.347 86.7 155.7 -76.4 61.9 23.0 12.4 17.8 93 93 A V >> - 0 0 1 -2,-2.3 4,-1.6 47,-0.1 3,-1.1 0.095 62.3 -49.4 -73.6-177.9 22.6 13.7 21.4 94 94 A Y H 3> S+ 0 0 6 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.712 132.8 52.1 -23.4 -66.6 25.5 13.6 24.0 95 95 A G H 3> S+ 0 0 0 -29,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.881 112.4 46.5 -48.0 -48.9 26.8 10.1 23.6 96 96 A K H <> S+ 0 0 53 -3,-1.1 4,-2.1 2,-0.2 -1,-0.2 0.920 114.8 46.7 -62.3 -41.1 27.1 10.4 19.9 97 97 A Q H < S+ 0 0 0 -4,-1.6 4,-0.5 1,-0.2 14,-0.3 0.900 112.6 51.1 -72.4 -38.5 28.9 13.8 20.2 98 98 A W H < S+ 0 0 1 -4,-3.2 13,-2.0 -5,-0.2 14,-0.9 0.915 123.7 24.7 -62.2 -53.2 31.2 12.6 22.9 99 99 A R H < S+ 0 0 55 -4,-2.1 -2,-0.2 11,-0.2 -1,-0.2 0.655 135.5 21.0 -93.4 -17.5 32.5 9.4 21.1 100 100 A A < + 0 0 22 -4,-2.1 10,-0.2 -5,-0.2 -1,-0.2 -0.368 62.6 178.6-153.8 63.7 32.0 10.2 17.4 101 101 A W E -G 109 0C 1 8,-2.4 8,-2.6 -4,-0.5 2,-0.4 -0.632 34.5-125.5 -69.4 120.2 31.7 13.9 16.5 102 102 A P E -G 108 0C 14 0, 0.0 6,-0.2 0, 0.0 299,-0.2 -0.509 22.5-155.5 -79.1 119.9 31.4 14.0 12.7 103 103 A T > - 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