==== 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 TRANSFERASE 28-NOV-07 3BHL . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR S.A.ROBERTS,W.R.MONTFORT . 528 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20510.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 364 68.9 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 . 82 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 . 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 . 57 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 129 24.4 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 1 1 2 0 0 2 1 3 0 0 0 0 1 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 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 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 X > 0 0 6 0, 0.0 4,-2.8 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 153.1 95.8 9.6 20.5 2 2 A K H > + 0 0 144 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.891 360.0 47.6 -53.0 -46.9 92.3 8.6 21.7 3 3 A Q H > S+ 0 0 60 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.882 113.4 48.1 -63.8 -39.4 90.8 8.9 18.2 4 4 A Y H > S+ 0 0 0 -3,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.926 113.2 45.8 -69.1 -48.8 93.6 7.0 16.6 5 5 A L H X S+ 0 0 20 -4,-2.8 4,-2.4 1,-0.2 5,-0.2 0.901 110.4 55.1 -61.9 -38.0 93.5 4.1 19.1 6 6 A E H X S+ 0 0 110 -4,-2.6 4,-2.2 -5,-0.3 -1,-0.2 0.903 107.8 49.8 -63.2 -38.7 89.8 4.0 18.8 7 7 A L H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.934 108.5 52.2 -64.7 -47.3 90.2 3.6 15.0 8 8 A M H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.941 112.3 45.6 -51.1 -47.4 92.7 0.8 15.5 9 9 A Q H X S+ 0 0 80 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.868 108.9 56.1 -70.0 -31.7 90.3 -1.0 17.7 10 10 A K H X S+ 0 0 40 -4,-2.2 4,-2.6 2,-0.2 5,-0.5 0.910 106.6 50.1 -64.9 -41.0 87.4 -0.3 15.3 11 11 A V H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.938 113.2 46.8 -61.4 -42.8 89.4 -2.0 12.5 12 12 A L H < S+ 0 0 41 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.922 117.2 43.2 -64.2 -40.6 90.0 -5.0 14.8 13 13 A D H < S+ 0 0 112 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.836 132.3 16.6 -77.5 -33.1 86.4 -5.1 15.9 14 14 A E H < S+ 0 0 123 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.515 94.3 114.4-120.1 -13.9 84.7 -4.7 12.5 15 15 A G < - 0 0 18 -4,-2.3 2,-0.4 -5,-0.5 14,-0.2 -0.218 49.6-144.1 -69.0 157.8 87.3 -5.3 9.8 16 16 A T E -A 28 0A 35 12,-2.4 12,-2.5 0, 0.0 2,-0.4 -0.896 26.5-102.3-117.6 147.0 87.3 -8.2 7.3 17 17 A Q E +A 27 0A 180 -2,-0.4 2,-0.4 10,-0.2 10,-0.2 -0.556 47.8 177.2 -67.0 124.0 90.2 -10.1 5.9 18 18 A K E -A 26 0A 10 8,-2.7 8,-2.7 -2,-0.4 2,-0.1 -0.990 29.7-129.4-131.6 139.7 91.1 -8.9 2.4 19 19 A N - 0 0 124 -2,-0.4 2,-0.3 6,-0.2 3,-0.0 -0.410 36.9-160.7 -70.6 159.1 93.8 -9.8 -0.1 20 20 A D > - 0 0 17 -2,-0.1 3,-2.0 1,-0.1 370,-0.1 -0.957 33.2 -95.9-142.7 167.4 95.6 -6.7 -1.4 21 21 A R T 3 S+ 0 0 116 -2,-0.3 -1,-0.1 1,-0.3 369,-0.1 0.810 120.0 52.4 -44.2 -43.2 97.7 -5.3 -4.2 22 22 A T T 3 S- 0 0 30 241,-0.1 -1,-0.3 1,-0.1 242,-0.2 0.567 107.6-122.1 -78.1 -10.0 100.9 -5.9 -2.3 23 23 A G S < S+ 0 0 68 -3,-2.0 -2,-0.1 240,-0.1 -1,-0.1 0.564 84.6 107.9 79.4 11.3 100.2 -9.5 -1.5 24 24 A T S S- 0 0 42 240,-0.1 -5,-0.1 186,-0.0 -3,-0.1 0.860 72.8-131.4 -88.3 -39.4 100.4 -8.9 2.2 25 25 A G - 0 0 10 185,-0.1 185,-2.8 184,-0.1 186,-0.3 0.261 21.1-149.9 89.2 141.6 96.8 -9.1 3.3 26 26 A T E -AB 18 209A 6 -8,-2.7 -8,-2.7 183,-0.3 2,-0.5 -0.871 21.1-126.0-134.5 167.0 94.9 -6.7 5.5 27 27 A L E -AB 17 208A 29 181,-2.3 181,-2.6 -2,-0.3 2,-0.4 -0.998 48.9-170.4-110.0 124.1 92.1 -6.4 8.0 28 28 A S E -AB 16 207A 1 -12,-2.5 -12,-2.4 -2,-0.5 2,-0.3 -0.934 28.2-176.7-134.5 136.1 89.9 -3.7 6.4 29 29 A I E - B 0 206A 11 177,-2.6 177,-2.7 -2,-0.4 2,-0.5 -0.835 22.3-137.0-115.4 165.4 86.9 -1.5 7.1 30 30 A F E + B 0 205A 9 -2,-0.3 175,-0.2 1,-0.2 174,-0.1 -0.961 69.2 16.6-127.9 114.2 85.3 0.9 4.7 31 31 A G E + 0 0 0 173,-1.9 2,-0.3 -2,-0.5 -1,-0.2 0.542 60.0 159.5 93.7 116.7 84.3 4.3 5.9 32 32 A H E - B 0 203A 23 171,-1.1 171,-2.1 -3,-0.1 2,-0.3 -0.964 14.3-166.7-156.0 156.0 85.4 6.2 9.0 33 33 A Q E + B 0 202A 43 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.985 11.5 164.1-150.2 138.9 85.6 9.7 10.2 34 34 A M E - B 0 201A 17 167,-2.1 167,-2.8 -2,-0.3 2,-0.4 -0.954 21.0-138.2-147.9 166.3 87.3 11.5 13.1 35 35 A R E - B 0 200A 82 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.971 6.0-163.8-134.1 141.1 88.2 15.0 14.2 36 36 A F E - B 0 199A 6 163,-2.4 163,-2.6 -2,-0.4 2,-0.8 -0.979 16.0-147.0-125.0 113.4 91.2 16.7 15.8 37 37 A N E > - B 0 198A 54 -2,-0.5 3,-1.9 161,-0.2 4,-0.5 -0.741 11.8-154.5 -78.6 110.5 90.6 20.2 17.2 38 38 A L T 3 S+ 0 0 4 159,-2.5 3,-0.5 -2,-0.8 -1,-0.2 0.689 88.3 68.0 -68.8 -15.5 94.0 21.7 16.5 39 39 A Q T 3 S+ 0 0 95 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.703 90.8 63.6 -73.1 -15.7 93.6 24.1 19.4 40 40 A D S < S- 0 0 96 -3,-1.9 2,-0.3 1,-0.3 -1,-0.2 0.788 124.9 -73.6 -74.4 -27.3 93.9 21.2 21.8 41 41 A G - 0 0 8 -3,-0.5 -1,-0.3 -4,-0.5 188,-0.2 -0.830 63.6 -53.0 147.1 173.1 97.4 20.5 20.6 42 42 A F - 0 0 2 186,-2.8 2,-2.4 -2,-0.3 137,-0.1 -0.666 51.3-128.7 -87.3 123.4 99.3 19.2 17.7 43 43 A P + 0 0 3 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.362 52.7 143.6 -82.3 68.9 98.0 15.7 16.7 44 44 A L - 0 0 0 -2,-2.4 132,-0.1 184,-0.1 -2,-0.1 -0.927 59.5-105.6-102.0 119.5 101.2 13.7 16.6 45 45 A V - 0 0 0 -2,-0.6 5,-0.5 130,-0.2 -1,-0.0 -0.153 34.3-175.8 -46.6 132.1 100.8 10.2 17.8 46 46 A T + 0 0 0 179,-0.1 209,-2.9 3,-0.1 -1,-0.1 0.532 68.3 81.2-107.4 -14.8 102.3 9.7 21.3 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.561 109.9 18.0 -79.3 -1.2 101.7 6.0 21.7 48 48 A K S S- 0 0 15 207,-0.1 2,-0.5 209,-0.0 209,-0.3 -0.940 97.6 -96.2-149.5 157.9 104.8 5.4 19.7 49 49 A R - 0 0 144 206,-0.4 2,-0.3 -2,-0.3 209,-0.3 -0.554 42.8-162.3 -74.8 122.0 107.6 7.8 18.8 50 50 A C - 0 0 11 -2,-0.5 2,-1.1 -5,-0.5 3,-0.1 -0.814 21.5-120.1-104.4 150.3 107.0 9.3 15.4 51 51 A H >> - 0 0 96 -2,-0.3 4,-1.4 1,-0.2 3,-0.9 -0.706 26.7-179.5 -89.7 88.7 109.6 11.0 13.2 52 52 A L H 3> S+ 0 0 19 -2,-1.1 4,-2.9 1,-0.2 5,-0.2 0.835 77.5 68.3 -61.2 -28.7 108.4 14.6 12.8 53 53 A R H 3> S+ 0 0 131 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.886 101.5 43.7 -59.7 -41.8 111.5 15.3 10.6 54 54 A S H <> S+ 0 0 9 -3,-0.9 4,-2.2 2,-0.2 -1,-0.2 0.887 113.4 52.5 -70.1 -36.4 110.3 13.1 7.8 55 55 A I H X S+ 0 0 0 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.930 111.8 45.3 -64.7 -47.7 106.8 14.4 8.1 56 56 A I H X S+ 0 0 9 -4,-2.9 4,-2.5 1,-0.2 5,-0.2 0.951 113.9 47.0 -65.6 -46.8 107.9 18.0 7.8 57 57 A H H X S+ 0 0 4 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.897 110.2 54.1 -64.1 -38.2 110.3 17.4 4.9 58 58 A E H X S+ 0 0 13 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.931 110.7 46.4 -59.8 -44.7 107.7 15.4 3.0 59 59 A L H X S+ 0 0 2 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.919 111.4 49.4 -66.8 -41.9 105.2 18.3 3.2 60 60 A L H X S+ 0 0 14 -4,-2.5 4,-1.4 2,-0.2 -1,-0.2 0.900 111.4 52.4 -62.1 -37.8 107.7 20.9 2.2 61 61 A W H X>S+ 0 0 1 -4,-2.3 5,-1.9 -5,-0.2 4,-0.6 0.922 109.5 47.8 -61.1 -47.9 108.6 18.6 -0.7 62 62 A F H ><5S+ 0 0 0 -4,-2.5 3,-1.5 1,-0.2 -1,-0.2 0.925 109.7 53.2 -56.6 -48.6 104.9 18.3 -1.7 63 63 A L H 3<5S+ 0 0 2 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.778 104.1 56.0 -64.7 -27.3 104.5 22.1 -1.5 64 64 A Q H 3<5S- 0 0 117 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.651 114.8-118.0 -72.6 -16.3 107.5 22.6 -3.8 65 65 A G T <<5 + 0 0 23 -3,-1.5 2,-0.2 -4,-0.6 -3,-0.2 0.622 62.0 153.2 84.5 17.6 105.7 20.5 -6.4 66 66 A D < + 0 0 53 -5,-1.9 29,-0.4 29,-0.1 -1,-0.3 -0.518 26.9 172.6 -86.9 144.9 108.5 17.9 -6.3 67 67 A T + 0 0 26 -2,-0.2 23,-2.1 28,-0.1 2,-0.4 0.131 54.0 90.8-134.0 14.4 108.1 14.3 -7.1 68 68 A N B > S-F 89 0B 33 21,-0.2 3,-0.7 22,-0.1 4,-0.4 -0.937 72.2-134.1-115.4 141.2 111.7 13.0 -7.1 69 69 A I T 3> S+ 0 0 12 19,-2.8 4,-2.7 -2,-0.4 5,-0.2 0.484 81.4 97.1 -74.1 -2.8 113.3 11.7 -3.9 70 70 A A H 3> S+ 0 0 42 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.919 85.9 47.7 -54.5 -46.0 116.6 13.6 -4.3 71 71 A Y H <> S+ 0 0 57 -3,-0.7 4,-0.8 1,-0.2 -1,-0.2 0.904 111.2 51.4 -61.4 -40.0 115.4 16.4 -1.9 72 72 A L H >4>S+ 0 0 0 -4,-0.4 5,-2.8 1,-0.2 3,-1.0 0.942 110.9 47.9 -63.1 -44.4 114.3 13.8 0.6 73 73 A H H ><5S+ 0 0 81 -4,-2.7 3,-2.0 1,-0.3 -2,-0.2 0.870 103.3 61.2 -64.5 -36.0 117.7 12.0 0.4 74 74 A E H 3<5S+ 0 0 138 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.742 111.8 40.9 -60.2 -21.8 119.4 15.4 0.9 75 75 A N T <<5S- 0 0 47 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.058 120.7-108.1-115.9 19.0 117.6 15.5 4.2 76 76 A N T < 5 + 0 0 145 -3,-2.0 2,-0.6 1,-0.2 -3,-0.2 0.823 69.9 145.0 57.1 38.5 118.1 11.8 5.1 77 77 A V < + 0 0 1 -5,-2.8 -1,-0.2 -8,-0.2 3,-0.2 -0.939 19.0 170.1-107.7 121.1 114.4 11.0 4.5 78 78 A T > + 0 0 86 -2,-0.6 3,-1.8 1,-0.1 4,-0.3 0.289 41.0 111.5-114.3 7.0 113.9 7.5 3.0 79 79 A I T 3 S+ 0 0 51 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.674 83.1 43.3 -65.2 -17.3 110.2 7.0 3.2 80 80 A W T >> S+ 0 0 20 -3,-0.2 3,-1.5 1,-0.1 4,-0.7 0.389 82.5 102.9-106.9 5.5 109.6 7.1 -0.6 81 81 A D G X4 S+ 0 0 57 -3,-1.8 3,-0.8 1,-0.3 -1,-0.1 0.840 70.0 62.8 -59.2 -36.9 112.5 4.9 -1.6 82 82 A E G 34 S+ 0 0 94 -4,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.609 110.1 37.7 -69.8 -14.4 110.6 1.7 -2.3 83 83 A W G <4 S+ 0 0 40 -3,-1.5 -1,-0.2 5,-0.1 -2,-0.2 0.495 90.3 105.2-115.1 -6.6 108.5 3.2 -5.1 84 84 A A << - 0 0 24 -3,-0.8 6,-0.2 -4,-0.7 -16,-0.1 -0.459 65.9-124.6 -79.4 146.2 111.0 5.5 -6.9 85 85 A D > - 0 0 84 4,-2.4 3,-2.3 -2,-0.2 -1,-0.1 -0.100 44.4 -79.0 -78.0-177.7 112.5 4.5 -10.2 86 86 A E T 3 S+ 0 0 182 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.720 134.0 48.6 -62.9 -18.1 116.2 4.3 -10.9 87 87 A N T 3 S- 0 0 105 2,-0.1 -1,-0.3 -18,-0.0 -17,-0.2 0.329 121.9-103.7-100.0 3.7 116.4 8.1 -11.3 88 88 A G S < S+ 0 0 9 -3,-2.3 -19,-2.8 1,-0.3 2,-0.3 0.505 73.7 143.5 86.6 6.7 114.5 8.8 -8.1 89 89 A D B -F 68 0B 60 -21,-0.2 -4,-2.4 1,-0.1 -1,-0.3 -0.587 33.7-178.7 -88.6 138.9 111.2 9.7 -9.9 90 90 A L - 0 0 4 -23,-2.1 52,-2.5 1,-0.4 53,-0.3 0.394 45.0-122.9-103.8 -5.1 107.7 8.8 -8.6 91 91 A G - 0 0 23 -24,-0.3 2,-2.5 50,-0.2 -1,-0.4 -0.393 63.7 -24.8 80.0-170.3 105.9 10.3 -11.6 92 92 A P S S+ 0 0 12 0, 0.0 49,-0.2 0, 0.0 -1,-0.1 -0.340 88.6 148.1 -85.1 62.8 103.2 13.1 -11.2 93 93 A V >> - 0 0 3 -2,-2.5 4,-1.9 47,-0.1 3,-1.0 0.217 64.1 -43.6 -79.1-166.1 102.2 12.3 -7.7 94 94 A Y H 3> S+ 0 0 9 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.810 131.4 51.9 -34.2 -60.8 101.0 14.7 -5.0 95 95 A G H 3> S+ 0 0 0 -29,-0.4 4,-1.9 1,-0.2 -1,-0.3 0.880 111.5 47.0 -49.4 -47.4 103.4 17.5 -5.4 96 96 A K H <> S+ 0 0 45 -3,-1.0 4,-2.5 -5,-0.2 -1,-0.2 0.950 114.4 45.5 -65.0 -46.4 102.8 17.8 -9.1 97 97 A Q H < S+ 0 0 0 -4,-1.9 4,-0.5 1,-0.2 14,-0.4 0.907 112.0 52.3 -68.2 -37.1 99.0 17.7 -8.8 98 98 A W H < S+ 0 0 0 -4,-3.0 14,-1.4 -5,-0.3 13,-1.2 0.883 124.2 25.3 -61.2 -42.0 99.0 20.2 -6.0 99 99 A R H < S+ 0 0 56 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.608 134.5 21.7-100.0 -18.3 101.1 22.8 -7.8 100 100 A A < + 0 0 31 -4,-2.5 10,-0.2 -5,-0.2 -2,-0.2 -0.323 61.9 175.6-158.7 58.1 100.5 22.1 -11.5 101 101 A W E -G 109 0C 1 8,-2.4 8,-2.3 -4,-0.5 2,-0.4 -0.598 33.4-129.4 -68.4 118.6 97.4 20.3 -12.4 102 102 A P E -G 108 0C 15 0, 0.0 299,-0.3 0, 0.0 6,-0.2 -0.620 18.9-150.1 -78.8 128.8 97.3 20.2 -16.2 103 103 A T > - 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