==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METHYLTRANSFERASE 21-MAY-98 1TRG . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR T.J.STOUT,C.R.SAGE,R.M.STROUD . 265 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12389.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 15.5 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 . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 24 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 24.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 0 1 0 1 1 0 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 1 2 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 1 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 4 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 148.9 11.9 -14.8 46.4 2 2 A K H > + 0 0 120 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.890 360.0 46.3 -52.9 -48.9 9.3 -12.6 44.8 3 3 A Q H > S+ 0 0 50 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.907 115.0 48.7 -62.4 -42.2 11.8 -10.2 43.2 4 4 A Y H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.896 111.1 47.4 -65.4 -44.9 13.9 -13.1 42.0 5 5 A L H X S+ 0 0 23 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.821 109.7 54.9 -68.4 -31.1 11.0 -15.0 40.4 6 6 A E H X S+ 0 0 109 -4,-1.9 4,-2.3 -5,-0.3 -1,-0.2 0.882 107.4 50.2 -68.5 -37.8 9.8 -11.9 38.7 7 7 A L H X S+ 0 0 0 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.919 108.9 51.3 -65.6 -44.4 13.2 -11.4 37.2 8 8 A M H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.919 113.1 45.6 -56.9 -46.7 13.2 -15.0 35.9 9 9 A Q H X S+ 0 0 78 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.870 110.0 54.9 -63.4 -40.1 9.8 -14.5 34.3 10 10 A K H X S+ 0 0 57 -4,-2.3 4,-3.0 2,-0.2 5,-0.3 0.892 108.7 47.8 -61.9 -42.6 10.9 -11.1 32.9 11 11 A V H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.905 112.2 48.8 -66.6 -41.8 13.9 -12.7 31.1 12 12 A L H < S+ 0 0 38 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.885 119.3 40.5 -65.1 -35.7 11.7 -15.5 29.7 13 13 A D H < S+ 0 0 114 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.844 133.4 18.2 -82.2 -35.5 9.2 -12.9 28.5 14 14 A E H < S+ 0 0 124 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.379 90.3 124.2-117.6 -0.4 11.5 -10.2 27.2 15 15 A G < - 0 0 18 -4,-2.3 2,-0.4 -5,-0.3 14,-0.2 -0.335 51.7-140.5 -66.2 143.2 14.8 -12.0 26.8 16 16 A T E -A 28 0A 98 12,-2.5 12,-2.1 -2,-0.0 2,-0.1 -0.895 25.5-110.9-104.1 132.8 16.5 -11.9 23.4 17 17 A Q E +A 27 0A 173 -2,-0.4 2,-0.3 10,-0.2 10,-0.2 -0.465 50.6 172.2 -61.0 132.8 18.1 -15.1 22.2 18 18 A K E -A 26 0A 104 8,-2.6 8,-2.7 -2,-0.1 2,-0.2 -0.993 31.8-125.9-148.3 144.2 21.8 -14.3 22.2 19 19 A N - 0 0 145 -2,-0.3 2,-0.3 6,-0.2 3,-0.0 -0.525 33.4-166.1 -82.9 163.5 25.1 -16.3 21.7 20 20 A D > - 0 0 40 -2,-0.2 3,-2.3 1,-0.0 5,-0.0 -0.951 36.7 -89.5-148.5 169.2 27.7 -16.2 24.4 21 21 A R T 3 S+ 0 0 168 -2,-0.3 -1,-0.0 1,-0.3 243,-0.0 0.785 122.1 52.6 -46.0 -41.4 31.4 -16.9 25.2 22 22 A T T 3 S- 0 0 29 241,-0.1 -1,-0.3 1,-0.1 242,-0.2 0.587 105.9-126.3 -76.1 -12.9 30.6 -20.5 26.4 23 23 A G S < S+ 0 0 69 -3,-2.3 -2,-0.1 240,-0.1 -1,-0.1 0.655 79.5 114.7 74.0 17.7 28.7 -21.3 23.2 24 24 A T S S- 0 0 40 -4,-0.0 -5,-0.1 1,-0.0 -3,-0.1 0.860 70.9-128.8 -87.0 -37.7 25.7 -22.4 25.2 25 25 A G - 0 0 14 185,-0.1 185,-2.8 184,-0.1 186,-0.3 0.181 24.7-154.0 94.9 139.8 23.2 -19.7 24.1 26 26 A T E -AB 18 209A 11 -8,-2.7 -8,-2.6 183,-0.3 2,-0.6 -0.948 23.9-126.0-146.1 164.6 21.1 -17.5 26.4 27 27 A L E -AB 17 208A 34 181,-2.2 181,-2.3 -2,-0.3 2,-0.3 -0.976 49.4-173.7-107.1 122.1 17.9 -15.5 26.7 28 28 A S E -AB 16 207A 10 -12,-2.1 -12,-2.5 -2,-0.6 2,-0.3 -0.934 27.7-178.1-132.6 148.6 19.2 -12.1 27.8 29 29 A I E - B 0 206A 18 177,-2.4 177,-2.3 -2,-0.3 2,-0.5 -0.889 22.5-135.8-130.4 162.1 18.0 -8.7 28.9 30 30 A F E + B 0 205A 162 -2,-0.3 175,-0.2 1,-0.2 174,-0.1 -0.987 68.9 18.1-127.6 124.9 20.2 -5.6 29.7 31 31 A G E + 0 0 41 173,-1.9 2,-0.3 -2,-0.5 -1,-0.2 0.807 62.7 160.9 84.4 102.1 19.7 -3.4 32.7 32 32 A H E - B 0 203A 35 171,-1.2 171,-2.9 -3,-0.1 2,-0.4 -0.985 14.0-169.9-150.1 147.0 17.7 -4.5 35.7 33 33 A Q E + B 0 202A 107 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.999 7.9 170.4-143.4 137.5 17.5 -3.4 39.3 34 34 A M E - B 0 201A 15 167,-2.2 167,-2.9 -2,-0.4 2,-0.4 -0.958 18.2-143.4-142.8 157.5 15.9 -4.8 42.4 35 35 A R E - B 0 200A 129 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.968 4.4-160.8-130.0 141.8 16.1 -4.0 46.0 36 36 A F E - B 0 199A 6 163,-2.7 163,-2.5 -2,-0.4 2,-1.0 -0.979 14.6-144.8-124.5 117.0 16.0 -6.1 49.2 37 37 A N E > - B 0 198A 64 -2,-0.5 3,-2.1 161,-0.2 4,-0.4 -0.751 11.7-156.1 -79.4 107.2 15.2 -4.5 52.5 38 38 A L G > S+ 0 0 6 159,-2.0 3,-0.8 -2,-1.0 -1,-0.2 0.691 89.1 67.9 -59.0 -19.6 17.5 -6.5 54.8 39 39 A Q G 3 S+ 0 0 99 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.725 91.6 62.0 -71.8 -23.9 15.2 -5.7 57.7 40 40 A D G < S- 0 0 111 -3,-2.1 -1,-0.2 1,-0.3 2,-0.2 0.651 123.3 -74.2 -77.2 -15.2 12.5 -7.9 56.1 41 41 A G < - 0 0 8 -3,-0.8 -1,-0.3 -4,-0.4 188,-0.2 -0.761 62.9 -50.0 141.1 169.4 14.8 -11.0 56.3 42 42 A F - 0 0 5 186,-3.1 2,-2.4 -2,-0.2 137,-0.1 -0.667 52.7-128.9 -77.8 120.8 17.8 -12.7 54.8 43 43 A P + 0 0 1 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.400 53.8 145.1 -70.9 72.1 17.4 -12.7 50.9 44 44 A L - 0 0 0 -2,-2.4 132,-0.1 184,-0.1 2,-0.0 -0.960 56.6-109.7-114.2 122.5 18.2 -16.4 50.4 45 45 A V - 0 0 0 -2,-0.5 5,-0.4 130,-0.2 3,-0.1 -0.315 33.4-178.5 -52.5 127.2 16.2 -18.1 47.6 46 46 A T + 0 0 1 179,-0.1 209,-2.8 1,-0.1 -1,-0.1 0.573 68.4 78.1-105.8 -15.0 13.6 -20.5 49.1 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.544 111.3 19.5 -73.6 -4.0 12.2 -21.9 45.9 48 48 A K S S- 0 0 14 -3,-0.1 2,-0.4 207,-0.1 209,-0.3 -0.952 95.2 -99.9-158.1 147.0 15.3 -24.1 45.6 49 49 A R - 0 0 140 206,-0.3 2,-0.4 -2,-0.3 209,-0.3 -0.620 35.7-155.4 -77.0 124.1 17.8 -25.2 48.2 50 50 A C - 0 0 4 -2,-0.4 2,-1.4 -5,-0.4 3,-0.1 -0.835 21.5-117.8-101.3 139.5 21.0 -23.2 48.2 51 51 A H >> - 0 0 96 -2,-0.4 4,-1.6 1,-0.2 3,-0.7 -0.608 28.7-174.4 -78.1 92.1 24.3 -24.5 49.5 52 52 A L H 3> S+ 0 0 32 -2,-1.4 4,-2.8 1,-0.2 5,-0.3 0.856 78.2 64.7 -54.2 -42.7 25.0 -22.1 52.3 53 53 A R H 3> S+ 0 0 80 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.883 105.2 44.1 -49.9 -45.0 28.4 -23.7 53.0 54 54 A S H <> S+ 0 0 5 -3,-0.7 4,-2.0 2,-0.2 -1,-0.2 0.944 113.8 50.1 -67.5 -47.2 29.7 -22.6 49.5 55 55 A I H X S+ 0 0 2 -4,-1.6 4,-1.8 2,-0.2 3,-0.2 0.959 114.6 42.7 -55.9 -57.1 28.2 -19.1 49.8 56 56 A I H X S+ 0 0 6 -4,-2.8 4,-2.2 1,-0.2 5,-0.2 0.940 115.0 47.9 -58.3 -52.3 29.7 -18.4 53.2 57 57 A H H X S+ 0 0 5 -4,-2.0 4,-1.8 -5,-0.3 -1,-0.2 0.797 107.5 57.5 -62.1 -28.6 33.2 -19.8 52.6 58 58 A E H X S+ 0 0 4 -4,-2.0 4,-2.3 -3,-0.2 -1,-0.2 0.937 108.4 46.0 -68.1 -43.6 33.5 -18.0 49.3 59 59 A L H X S+ 0 0 2 -4,-1.8 4,-2.7 2,-0.2 5,-0.2 0.965 112.4 48.2 -63.3 -50.8 33.0 -14.7 51.0 60 60 A L H X S+ 0 0 15 -4,-2.2 4,-1.2 1,-0.2 -1,-0.2 0.881 111.6 53.6 -56.3 -36.4 35.4 -15.4 53.8 61 61 A W H <>S+ 0 0 1 -4,-1.8 5,-1.5 -5,-0.2 3,-0.5 0.922 107.5 49.3 -63.9 -45.1 37.8 -16.5 51.1 62 62 A F H ><5S+ 0 0 1 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.945 109.4 53.2 -59.0 -48.0 37.4 -13.2 49.3 63 63 A L H 3<5S+ 0 0 6 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.730 100.6 59.6 -61.5 -25.9 38.1 -11.3 52.5 64 64 A Q T 3<5S- 0 0 92 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.561 112.4-119.7 -78.0 -9.8 41.3 -13.2 53.1 65 65 A G T < 5 + 0 0 25 -3,-1.9 2,-0.2 -4,-0.4 -3,-0.2 0.665 63.4 152.5 77.2 18.8 42.6 -11.8 49.8 66 66 A D < + 0 0 45 -5,-1.5 29,-0.4 29,-0.1 -1,-0.3 -0.510 27.9 169.7 -85.3 143.9 42.9 -15.3 48.6 67 67 A T + 0 0 24 -2,-0.2 23,-1.3 28,-0.1 2,-0.5 0.174 54.6 92.6-134.5 7.8 42.7 -16.3 44.9 68 68 A N B > S-F 89 0B 38 21,-0.2 3,-0.7 22,-0.1 4,-0.3 -0.931 73.2-137.0-106.3 132.9 43.9 -19.9 45.2 69 69 A I T 3> S+ 0 0 10 19,-2.4 4,-2.3 -2,-0.5 5,-0.2 0.408 80.4 100.5 -70.1 0.8 41.1 -22.5 45.6 70 70 A A H 3> S+ 0 0 43 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.933 80.6 50.7 -51.3 -51.7 43.1 -24.4 48.2 71 71 A Y H <> S+ 0 0 35 -3,-0.7 4,-1.2 1,-0.2 -1,-0.2 0.906 110.3 51.0 -54.1 -43.9 41.2 -22.9 51.1 72 72 A L H 4>S+ 0 0 0 -4,-0.3 5,-3.1 1,-0.2 3,-0.4 0.902 109.6 48.9 -62.7 -43.1 37.9 -23.8 49.4 73 73 A H H ><5S+ 0 0 82 -4,-2.3 3,-2.1 1,-0.2 -1,-0.2 0.895 104.3 59.1 -64.8 -39.3 39.0 -27.4 48.9 74 74 A E H 3<5S+ 0 0 150 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.843 112.8 41.9 -57.4 -30.6 40.0 -27.7 52.6 75 75 A N T 3<5S- 0 0 38 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.220 118.7-110.1-103.3 16.4 36.4 -26.8 53.3 76 76 A N T < 5S+ 0 0 122 -3,-2.1 2,-0.6 1,-0.2 -3,-0.2 0.764 71.9 138.4 62.3 28.5 34.8 -29.0 50.6 77 77 A V < + 0 0 0 -5,-3.1 -1,-0.2 -8,-0.1 -2,-0.2 -0.932 20.4 169.2-105.1 120.6 33.7 -26.1 48.4 78 78 A T > + 0 0 83 -2,-0.6 3,-1.8 1,-0.1 4,-0.3 0.314 36.1 117.3-116.5 12.4 34.3 -26.9 44.8 79 79 A I T 3 S+ 0 0 12 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.668 81.6 42.7 -55.7 -22.8 32.4 -24.0 43.0 80 80 A W T >> S+ 0 0 7 -3,-0.2 3,-1.6 1,-0.1 4,-0.8 0.426 80.5 106.5-106.0 2.5 35.6 -22.6 41.4 81 81 A D G X4 S+ 0 0 58 -3,-1.8 3,-0.6 1,-0.3 -1,-0.1 0.803 70.8 60.5 -49.2 -44.0 37.3 -25.8 40.3 82 82 A E G 34 S+ 0 0 93 -4,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.670 109.5 41.3 -64.3 -18.4 36.7 -25.5 36.5 83 83 A W G <4 S+ 0 0 26 -3,-1.6 -1,-0.2 5,-0.1 -2,-0.2 0.569 90.3 99.6-108.0 -10.7 38.5 -22.2 36.2 84 84 A A << - 0 0 20 -4,-0.8 6,-0.2 -3,-0.6 -16,-0.1 -0.410 68.4-125.4 -76.9 151.7 41.6 -22.8 38.3 85 85 A D > - 0 0 68 4,-2.3 3,-2.6 -2,-0.1 -1,-0.1 -0.146 44.0 -75.0 -83.0-171.1 44.9 -23.7 36.7 86 86 A E T 3 S+ 0 0 176 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.825 136.6 47.2 -54.0 -36.3 47.1 -26.7 37.6 87 87 A N T 3 S- 0 0 105 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.262 120.4-108.9 -90.5 9.6 48.2 -25.0 40.8 88 88 A G S < S+ 0 0 11 -3,-2.6 -19,-2.4 1,-0.2 2,-0.2 0.555 71.8 142.6 75.8 7.6 44.7 -24.0 41.7 89 89 A D B -F 68 0B 64 -21,-0.2 -4,-2.3 1,-0.1 -1,-0.2 -0.510 36.0-173.0 -82.9 151.7 45.2 -20.4 41.0 90 90 A L - 0 0 5 -23,-1.3 52,-2.9 1,-0.4 53,-0.3 0.371 45.3-116.6-118.4 -6.4 42.6 -18.1 39.4 91 91 A G - 0 0 20 -24,-0.3 2,-2.8 50,-0.2 -1,-0.4 -0.345 63.6 -29.0 93.4-178.8 44.8 -15.1 38.9 92 92 A P S S+ 0 0 17 0, 0.0 42,-0.2 0, 0.0 49,-0.1 -0.277 90.1 148.1 -70.5 60.1 44.3 -11.6 40.6 93 93 A V >> - 0 0 3 -2,-2.8 4,-1.5 47,-0.1 3,-1.1 0.045 62.9 -42.7 -81.4-167.7 40.5 -12.0 40.9 94 94 A Y H 3> S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.716 132.4 49.1 -22.7 -67.3 38.1 -10.6 43.6 95 95 A G H 3> S+ 0 0 1 -29,-0.4 4,-2.3 1,-0.2 5,-0.3 0.886 112.6 47.9 -48.3 -49.5 40.2 -11.3 46.7 96 96 A K H <> S+ 0 0 46 -3,-1.1 4,-2.6 -5,-0.2 -1,-0.2 0.878 114.2 45.2 -62.1 -42.4 43.4 -9.8 45.4 97 97 A Q H X S+ 0 0 0 -4,-1.5 4,-0.7 2,-0.2 14,-0.3 0.862 113.6 50.6 -72.3 -34.6 41.7 -6.6 44.2 98 98 A W H < S+ 0 0 1 -4,-2.6 13,-2.1 -5,-0.3 14,-1.1 0.923 125.9 23.9 -66.5 -46.7 39.7 -6.2 47.4 99 99 A R H < S+ 0 0 60 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.2 0.711 137.1 20.5 -95.6 -24.5 42.7 -6.6 49.7 100 100 A A H < + 0 0 27 -4,-2.6 10,-0.2 -5,-0.3 -2,-0.2 -0.213 62.0 178.9-147.0 56.5 45.7 -5.6 47.5 101 101 A W E < -G 109 0C 67 8,-2.1 8,-2.4 -4,-0.7 2,-0.4 -0.410 32.9-130.7 -59.2 116.7 44.9 -3.5 44.5 102 102 A P E -G 108 0C 29 0, 0.0 6,-0.2 0, 0.0 -1,-0.1 -0.595 19.1-147.9 -77.0 127.9 48.4 -2.9 43.0 103 103 A T > - 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