==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE (METHYLTRANSFERASE) 03-JUL-91 2TSC . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR W.R.MONTFORT,R.M.STROUD . 530 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20400.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 348 65.7 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 . 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 . 43 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 124 23.4 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 0 2 0 0 2 1 3 0 0 0 0 0 2 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 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 8 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 151.9 23.2 20.6 49.8 2 2 A K H > + 0 0 139 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.868 360.0 42.3 -43.9 -63.2 24.4 24.0 50.9 3 3 A Q H > S+ 0 0 55 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.769 114.8 47.1 -54.5 -48.1 25.2 25.3 47.4 4 4 A Y H > S+ 0 0 5 -3,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.864 111.9 52.5 -65.1 -43.7 22.2 24.0 45.5 5 5 A L H X S+ 0 0 18 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.890 110.0 48.0 -62.7 -40.1 19.8 25.4 48.3 6 6 A E H X S+ 0 0 98 -4,-1.8 4,-1.2 -5,-0.3 -1,-0.2 0.775 111.4 51.1 -71.5 -28.9 21.4 28.9 48.1 7 7 A L H X S+ 0 0 0 -4,-1.2 4,-1.9 2,-0.2 -2,-0.2 0.905 108.1 52.1 -67.9 -46.6 21.1 28.7 44.3 8 8 A M H X S+ 0 0 0 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.906 111.0 47.4 -59.4 -46.6 17.4 27.8 44.7 9 9 A Q H X S+ 0 0 79 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.780 108.2 56.5 -61.2 -36.3 16.9 30.8 47.0 10 10 A K H X S+ 0 0 60 -4,-1.2 4,-4.0 2,-0.2 5,-0.3 0.959 105.5 49.9 -65.3 -48.8 18.7 33.1 44.5 11 11 A V H X S+ 0 0 0 -4,-1.9 4,-3.0 1,-0.2 -2,-0.2 0.907 114.7 44.9 -60.5 -43.4 16.3 32.1 41.7 12 12 A L H < S+ 0 0 37 -4,-1.6 -1,-0.2 2,-0.2 -2,-0.2 0.853 120.5 40.0 -64.6 -42.0 13.3 32.9 44.0 13 13 A D H < S+ 0 0 117 -4,-2.4 -2,-0.2 1,-0.1 -1,-0.2 0.808 134.8 18.8 -77.3 -40.9 15.0 36.2 45.2 14 14 A E H < S+ 0 0 130 -4,-4.0 -3,-0.2 -5,-0.2 -2,-0.2 0.492 92.9 117.9-111.5 -1.5 16.4 37.3 41.9 15 15 A G < - 0 0 19 -4,-3.0 2,-0.4 -5,-0.3 14,-0.2 -0.179 49.4-144.6 -63.8 159.0 14.5 35.4 39.2 16 16 A T E -A 28 0A 30 12,-2.1 12,-2.4 13,-0.0 2,-0.5 -0.932 26.2-106.8-125.8 143.6 12.3 37.1 36.5 17 17 A Q E +A 27 0A 165 -2,-0.4 2,-0.3 10,-0.2 10,-0.2 -0.606 48.9 171.6 -71.6 123.1 9.1 35.6 35.2 18 18 A K E -A 26 0A 13 8,-2.1 8,-2.3 -2,-0.5 2,-0.3 -0.894 31.5-123.7-128.4 157.9 9.7 34.3 31.6 19 19 A N - 0 0 104 -2,-0.3 2,-0.3 6,-0.2 5,-0.0 -0.737 31.8-162.0 -91.4 152.3 7.7 32.3 29.1 20 20 A D > - 0 0 12 -2,-0.3 3,-1.6 1,-0.1 370,-0.1 -0.873 32.8-104.8-134.8 170.0 9.3 29.1 27.8 21 21 A R T 3 S+ 0 0 114 -2,-0.3 -1,-0.1 1,-0.3 369,-0.1 0.822 116.0 63.2 -58.8 -36.7 8.9 26.8 24.9 22 22 A T T 3 S- 0 0 6 1,-0.1 -1,-0.3 241,-0.1 242,-0.2 0.656 109.0-125.1 -61.3 -13.7 7.3 24.0 27.1 23 23 A G S < S+ 0 0 60 -3,-1.6 -1,-0.1 240,-0.1 -2,-0.1 0.393 82.8 108.9 83.6 -0.2 4.5 26.6 27.6 24 24 A T S S- 0 0 44 240,-0.1 -5,-0.1 -5,-0.0 -3,-0.1 0.876 71.6-131.2 -78.1 -41.7 5.0 26.3 31.4 25 25 A G - 0 0 13 185,-0.1 185,-1.9 184,-0.1 186,-0.3 0.320 21.5-151.1 98.0 136.2 6.6 29.6 32.5 26 26 A T E -AB 18 209A 2 -8,-2.3 -8,-2.1 183,-0.2 2,-0.5 -0.830 21.3-128.5-130.3 172.8 9.6 29.8 34.8 27 27 A L E +AB 17 208A 25 181,-2.0 181,-2.1 -2,-0.3 2,-0.3 -0.991 49.8 177.2-111.1 124.9 11.2 32.1 37.3 28 28 A S E -AB 16 207A 0 -12,-2.4 -12,-2.1 -2,-0.5 2,-0.3 -0.959 29.3-169.2-140.7 157.0 14.8 32.4 35.9 29 29 A I E - B 0 206A 15 177,-1.9 177,-2.2 -2,-0.3 2,-0.4 -0.750 25.6-127.9-127.3 167.1 18.2 34.2 36.4 30 30 A F E S+ B 0 205A 8 1,-0.3 175,-0.2 -2,-0.3 174,-0.2 -0.980 70.1 8.9-132.6 113.1 21.1 34.2 34.0 31 31 A G E + 0 0 2 173,-1.8 2,-0.3 -2,-0.4 -1,-0.3 0.746 61.0 161.8 90.0 116.0 24.6 33.2 34.9 32 32 A H E - B 0 203A 27 171,-0.7 171,-2.5 -3,-0.1 2,-0.3 -0.901 18.3-156.4-152.3 158.6 25.6 31.6 38.2 33 33 A Q E + B 0 202A 44 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.967 12.4 174.5-145.0 133.4 28.7 29.6 39.2 34 34 A M E - B 0 201A 12 167,-2.5 167,-2.9 -2,-0.3 2,-0.4 -0.934 13.7-151.0-133.6 157.9 29.1 27.1 42.1 35 35 A R E - B 0 200A 87 -2,-0.3 2,-0.4 165,-0.2 165,-0.2 -0.953 4.6-166.0-132.9 142.5 31.9 24.8 43.1 36 36 A F E - B 0 199A 7 163,-2.3 163,-2.1 -2,-0.4 2,-0.7 -0.946 15.5-144.6-128.4 119.3 32.0 21.5 44.8 37 37 A N E > - B 0 198A 57 -2,-0.4 3,-3.0 161,-0.2 4,-0.4 -0.703 10.9-154.9 -81.3 115.9 35.2 20.0 46.4 38 38 A L T 3 S+ 0 0 7 159,-2.1 3,-0.2 -2,-0.7 -1,-0.2 0.504 90.4 69.7 -71.0 -3.2 34.8 16.4 45.7 39 39 A Q T 3 S+ 0 0 90 158,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.675 88.9 63.2 -82.2 -21.5 37.1 15.7 48.6 40 40 A D S < S- 0 0 113 -3,-3.0 2,-0.3 1,-0.3 187,-0.2 0.736 124.6 -70.7 -76.3 -23.2 34.3 17.0 50.9 41 41 A G - 0 0 9 -4,-0.4 -1,-0.3 -3,-0.2 188,-0.2 -0.727 64.8 -55.1 151.5 168.4 32.0 14.1 49.9 42 42 A F - 0 0 2 186,-2.6 2,-2.4 -2,-0.3 137,-0.1 -0.648 52.9-125.2 -80.5 126.8 30.0 13.0 46.8 43 43 A P + 0 0 1 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.332 57.0 140.5 -74.7 66.2 27.6 15.7 45.8 44 44 A L - 0 0 0 -2,-2.4 132,-0.1 184,-0.1 -2,-0.0 -0.914 59.3-105.8-105.6 123.5 24.3 13.8 45.8 45 45 A V - 0 0 3 -2,-0.5 5,-0.5 130,-0.1 -1,-0.0 -0.155 31.6-174.8 -52.5 139.7 21.4 15.9 47.2 46 46 A T S S+ 0 0 0 179,-0.1 209,-3.2 3,-0.1 -1,-0.1 0.613 71.4 74.8-104.7 -16.7 20.2 15.0 50.7 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 175,-0.1 -1,-0.1 0.569 111.8 22.1 -79.2 -6.6 17.1 17.4 51.1 48 48 A K S S- 0 0 16 207,-0.1 2,-0.4 209,-0.1 209,-0.3 -0.920 99.0 -99.2-149.2 151.9 15.2 15.1 48.8 49 49 A R - 0 0 116 -2,-0.3 2,-0.2 205,-0.2 209,-0.2 -0.633 39.6-162.8 -78.1 126.5 15.9 11.4 48.1 50 50 A C - 0 0 18 -5,-0.5 2,-0.6 -2,-0.4 207,-0.0 -0.613 15.0-131.0-105.8 160.1 17.7 10.8 44.8 51 51 A H > - 0 0 105 -2,-0.2 4,-0.8 1,-0.1 3,-0.4 -0.938 13.5-171.2-112.8 107.2 18.1 7.5 42.9 52 52 A L H > S+ 0 0 25 -2,-0.6 4,-2.5 1,-0.2 3,-0.5 0.809 77.5 78.3 -67.3 -35.2 21.6 6.7 41.9 53 53 A R H > S+ 0 0 138 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.849 100.7 38.5 -37.9 -52.8 20.4 3.8 39.7 54 54 A S H > S+ 0 0 18 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.838 113.3 53.5 -76.0 -32.5 19.3 6.2 36.9 55 55 A I H X S+ 0 0 2 -4,-0.8 4,-1.8 -3,-0.5 -2,-0.2 0.919 113.1 45.8 -66.3 -45.9 22.2 8.6 37.2 56 56 A I H X S+ 0 0 7 -4,-2.5 4,-1.5 1,-0.2 3,-0.3 0.938 113.5 47.0 -67.3 -51.8 24.6 5.7 36.8 57 57 A H H X S+ 0 0 12 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.818 110.4 52.1 -58.5 -44.6 22.8 4.1 33.9 58 58 A E H X S+ 0 0 2 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.874 111.6 48.8 -61.3 -37.7 22.4 7.3 31.9 59 59 A L H X S+ 0 0 1 -4,-1.8 4,-1.7 -3,-0.3 -1,-0.2 0.761 109.1 49.6 -66.8 -38.0 26.2 7.9 32.3 60 60 A L H X S+ 0 0 10 -4,-1.5 4,-1.4 2,-0.2 -1,-0.2 0.871 110.5 54.1 -64.9 -43.1 27.3 4.4 31.2 61 61 A W H <>S+ 0 0 1 -4,-1.7 5,-1.5 2,-0.2 4,-0.3 0.901 107.7 46.9 -62.5 -48.6 25.0 4.9 28.2 62 62 A F H ><5S+ 0 0 0 -4,-1.6 3,-1.4 1,-0.2 -1,-0.2 0.846 110.5 53.0 -65.2 -43.5 26.7 8.2 27.1 63 63 A L H 3<5S+ 0 0 1 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.762 104.6 57.8 -59.1 -29.3 30.1 6.6 27.5 64 64 A Q T 3<5S- 0 0 104 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.535 111.8-122.4 -73.0 -15.4 28.8 3.8 25.2 65 65 A G T < 5 + 0 0 28 -3,-1.4 -3,-0.2 1,-0.3 2,-0.2 0.608 64.3 148.5 80.2 7.1 28.1 6.4 22.4 66 66 A D < + 0 0 50 -5,-1.5 29,-0.4 29,-0.1 -1,-0.3 -0.506 28.2 168.5 -76.0 143.2 24.5 5.2 22.6 67 67 A T + 0 0 25 -2,-0.2 23,-1.5 28,-0.1 2,-0.4 0.226 52.2 92.8-142.8 14.9 21.5 7.4 21.9 68 68 A N B > S-F 89 0B 42 21,-0.2 3,-0.5 22,-0.1 4,-0.4 -0.854 71.4-136.6-110.0 137.6 18.6 4.8 21.7 69 69 A I T 3> S+ 0 0 13 19,-2.1 4,-2.9 -2,-0.4 5,-0.2 0.408 79.8 96.1 -80.6 0.6 16.8 4.2 24.9 70 70 A A H 3> S+ 0 0 47 2,-0.3 4,-3.3 1,-0.2 5,-0.3 0.944 85.4 51.7 -57.9 -48.7 16.5 0.4 24.9 71 71 A Y H <> S+ 0 0 53 -3,-0.5 4,-0.9 1,-0.3 -1,-0.2 0.904 109.1 51.8 -50.0 -47.4 19.6 0.1 27.0 72 72 A L H >4>S+ 0 0 0 -4,-0.4 5,-2.5 1,-0.2 3,-0.8 0.925 112.2 46.1 -56.9 -47.0 17.9 2.5 29.4 73 73 A H H ><5S+ 0 0 80 -4,-2.9 3,-3.0 1,-0.2 -2,-0.2 0.897 101.0 62.8 -64.0 -45.4 14.8 0.2 29.3 74 74 A E H 3<5S+ 0 0 151 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.816 113.0 42.3 -45.6 -28.0 16.8 -3.0 29.8 75 75 A N T <<5S- 0 0 51 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.171 118.6-108.9-108.9 11.2 17.7 -1.3 33.1 76 76 A N T < 5S+ 0 0 139 -3,-3.0 2,-0.6 1,-0.2 -3,-0.2 0.698 70.4 141.7 64.9 25.6 14.3 0.2 34.1 77 77 A V < + 0 0 4 -5,-2.5 -1,-0.2 -8,-0.2 -2,-0.1 -0.898 18.0 166.1-102.6 118.6 15.4 3.7 33.4 78 78 A T > + 0 0 76 -2,-0.6 3,-1.0 -3,-0.1 4,-0.3 0.123 36.1 116.9-114.9 23.3 12.7 5.8 31.8 79 79 A I T 3 S+ 0 0 15 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.768 85.8 40.0 -62.8 -24.9 14.0 9.5 32.2 80 80 A W T >> S+ 0 0 6 1,-0.1 3,-1.6 -3,-0.1 4,-0.6 0.508 81.0 100.2-103.7 -5.8 14.2 9.9 28.5 81 81 A D G X4 S+ 0 0 52 -3,-1.0 3,-0.8 1,-0.2 -1,-0.1 0.792 73.8 66.8 -50.5 -39.9 11.0 8.2 27.2 82 82 A E G 34 S+ 0 0 122 -4,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.651 109.1 37.1 -57.2 -17.0 9.1 11.5 26.7 83 83 A W G <4 S+ 0 0 28 -3,-1.6 -1,-0.2 2,-0.1 -2,-0.2 0.469 91.6 104.5-119.3 -9.7 11.5 12.6 24.0 84 84 A A << - 0 0 25 -3,-0.8 6,-0.2 -4,-0.6 2,-0.1 -0.409 64.7-127.0 -77.3 155.2 12.2 9.4 22.1 85 85 A D > - 0 0 60 4,-2.0 3,-2.3 -2,-0.1 -1,-0.1 -0.296 44.8 -77.5 -84.2-176.9 10.6 8.6 18.7 86 86 A E T 3 S+ 0 0 175 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.658 134.5 47.9 -57.6 -27.2 8.7 5.4 17.9 87 87 A N T 3 S- 0 0 111 2,-0.1 -1,-0.3 -18,-0.0 -3,-0.0 0.400 121.4-104.2 -93.1 -11.4 11.9 3.6 17.5 88 88 A G S < S+ 0 0 8 -3,-2.3 -19,-2.1 1,-0.3 2,-0.2 0.471 72.4 144.2 95.7 9.3 13.4 4.8 20.8 89 89 A D B -F 68 0B 61 -21,-0.2 -4,-2.0 1,-0.1 -1,-0.3 -0.566 35.8-176.3 -87.0 148.5 15.8 7.3 19.1 90 90 A L - 0 0 4 -23,-1.5 52,-4.2 1,-0.5 53,-0.4 0.417 46.7-120.7-111.8 -12.9 16.8 10.7 20.5 91 91 A G - 0 0 22 -24,-0.3 2,-1.6 50,-0.2 -1,-0.5 -0.580 64.6 -27.8 94.2-169.9 18.9 11.6 17.5 92 92 A P S S+ 0 0 11 0, 0.0 5,-0.1 0, 0.0 49,-0.1 -0.413 89.7 146.5 -80.1 55.6 22.6 12.5 17.8 93 93 A V >> - 0 0 4 -2,-1.6 4,-1.8 -26,-0.1 3,-1.0 0.239 64.7 -41.5 -74.9-164.2 22.6 13.7 21.4 94 94 A Y H 3> S+ 0 0 4 1,-0.3 4,-2.7 2,-0.2 5,-0.3 0.774 131.2 51.8 -34.1 -65.1 25.3 13.4 24.1 95 95 A G H 3> S+ 0 0 1 -29,-0.4 4,-1.4 1,-0.2 -1,-0.3 0.821 113.6 46.4 -52.0 -42.0 26.5 9.8 23.6 96 96 A K H <> S+ 0 0 57 -3,-1.0 4,-3.0 2,-0.2 -1,-0.2 0.939 114.5 45.0 -64.8 -52.3 27.0 10.4 19.8 97 97 A Q H < S+ 0 0 0 -4,-1.8 4,-0.4 2,-0.2 14,-0.4 0.849 112.3 53.6 -62.5 -41.2 28.8 13.8 20.1 98 98 A W H < S+ 0 0 2 -4,-2.7 13,-1.9 -5,-0.2 14,-1.2 0.910 124.6 22.6 -56.7 -47.4 31.0 12.5 23.0 99 99 A R H < S+ 0 0 58 -4,-1.4 -2,-0.2 -5,-0.3 -1,-0.2 0.701 135.9 19.9-100.6 -22.7 32.2 9.5 21.0 100 100 A A < + 0 0 26 -4,-3.0 10,-0.2 10,-0.1 -1,-0.2 -0.468 61.1 178.2-153.5 65.3 31.8 10.3 17.3 101 101 A W E -G 109 0C 1 8,-2.2 8,-2.8 -4,-0.4 2,-0.4 -0.708 34.8-126.7 -70.3 123.0 31.5 14.0 16.5 102 102 A P E -G 108 0C 13 0, 0.0 6,-0.2 0, 0.0 299,-0.2 -0.595 21.6-151.6 -75.3 127.6 31.3 14.0 12.7 103 103 A T > - 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