==== 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 25-JUN-98 1BJG . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.R.SAGE,M.D.MICHELITSCH,J.FINER-MOORE,R.M.STROUD . 265 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12690.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 70.2 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 . 42 15.8 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 . 3 1.1 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 . 30 11.3 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 1 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 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 1 2 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 X > 0 0 4 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 142.9 33.3 87.5 50.0 2 2 A K H > + 0 0 132 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.871 360.0 44.5 -49.2 -48.8 33.4 90.1 52.7 3 3 A Q H > S+ 0 0 39 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.877 114.6 51.3 -67.2 -37.3 33.8 87.6 55.5 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.927 110.0 45.5 -65.7 -51.0 36.3 85.6 53.5 5 5 A L H X S+ 0 0 22 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.886 109.9 58.2 -61.6 -36.8 38.7 88.5 52.7 6 6 A E H X S+ 0 0 110 -4,-1.7 4,-2.2 -5,-0.3 -1,-0.2 0.875 107.2 46.1 -59.9 -41.0 38.4 89.6 56.3 7 7 A L H X S+ 0 0 0 -4,-1.5 4,-2.8 2,-0.2 5,-0.3 0.936 109.9 53.8 -69.6 -46.4 39.7 86.2 57.4 8 8 A M H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.941 111.6 45.0 -52.4 -50.4 42.6 86.3 54.9 9 9 A Q H X S+ 0 0 80 -4,-2.6 4,-3.1 1,-0.2 5,-0.3 0.932 111.0 55.0 -59.3 -45.7 43.7 89.7 56.2 10 10 A K H X S+ 0 0 59 -4,-2.2 4,-2.9 1,-0.2 5,-0.4 0.901 108.3 47.0 -54.5 -46.3 43.3 88.4 59.7 11 11 A V H X S+ 0 0 0 -4,-2.8 4,-2.0 3,-0.2 -1,-0.2 0.892 113.4 50.7 -64.1 -38.7 45.6 85.4 59.1 12 12 A L H < S+ 0 0 27 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.2 0.961 119.2 34.4 -63.0 -51.7 48.1 87.8 57.4 13 13 A D H < S+ 0 0 112 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.778 133.9 24.6 -76.6 -28.8 48.1 90.3 60.3 14 14 A E H < S+ 0 0 131 -4,-2.9 -3,-0.2 -5,-0.3 -2,-0.2 0.496 88.5 117.1-116.8 -5.7 47.7 87.9 63.2 15 15 A G < - 0 0 18 -4,-2.0 2,-0.3 -5,-0.4 14,-0.2 -0.360 51.6-143.6 -69.3 144.0 49.0 84.5 62.0 16 16 A T E -A 28 0A 93 12,-2.5 12,-2.8 -2,-0.1 2,-0.3 -0.695 30.4 -97.0-100.7 156.4 52.1 83.0 63.7 17 17 A Q E +A 27 0A 169 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.608 53.5 159.3 -77.5 132.7 54.7 81.0 61.7 18 18 A K E -A 26 0A 100 8,-2.1 8,-2.5 -2,-0.3 2,-0.3 -0.985 31.4-131.6-153.2 139.8 54.1 77.3 61.8 19 19 A N E -A 25 0A 111 -2,-0.3 6,-0.2 6,-0.2 2,-0.2 -0.671 17.5-137.2 -96.9 150.9 55.3 74.5 59.6 20 20 A D - 0 0 31 4,-1.8 -1,-0.0 -2,-0.3 6,-0.0 -0.481 42.9 -80.1 -96.5 174.6 53.1 71.7 58.1 21 21 A R S S+ 0 0 198 -2,-0.2 -2,-0.0 2,-0.1 -1,-0.0 0.721 126.9 44.4 -44.1 -33.4 53.9 68.0 57.9 22 22 A T S S- 0 0 67 2,-0.2 -3,-0.1 241,-0.0 3,-0.0 0.803 116.8 -93.6 -78.1-101.6 56.0 68.7 54.7 23 23 A G S S+ 0 0 48 2,-0.1 2,-0.2 -4,-0.0 -2,-0.1 0.319 79.9 124.1-158.5 -7.8 58.2 71.7 55.3 24 24 A T - 0 0 23 -5,-0.1 -4,-1.8 1,-0.1 -2,-0.2 -0.451 57.8-131.7 -67.7 124.8 56.1 74.6 53.9 25 25 A G E -A 19 0A 18 -2,-0.2 185,-2.7 -6,-0.2 186,-0.3 -0.427 24.0-164.3 -74.5 157.6 55.7 77.2 56.5 26 26 A T E -AB 18 209A 8 -8,-2.5 -8,-2.1 183,-0.3 2,-0.6 -0.912 24.9-125.3-139.7 158.5 52.3 78.7 57.1 27 27 A L E -AB 17 208A 34 181,-2.1 181,-1.6 -2,-0.3 2,-0.4 -0.977 45.7-170.6-104.5 119.6 50.8 81.7 58.8 28 28 A S E +AB 16 207A 10 -12,-2.8 -12,-2.5 -2,-0.6 2,-0.3 -0.942 25.6 179.9-126.9 141.7 48.3 80.2 61.3 29 29 A I E - B 0 206A 15 177,-2.4 177,-2.5 -2,-0.4 2,-0.5 -0.921 22.6-137.1-126.9 154.4 45.6 81.3 63.7 30 30 A F E + B 0 205A 163 -2,-0.3 175,-0.2 175,-0.2 174,-0.1 -0.956 69.7 17.4-120.6 119.0 43.5 79.0 65.9 31 31 A G E + 0 0 39 173,-1.8 2,-0.3 -2,-0.5 -1,-0.2 0.706 62.0 161.1 91.8 105.1 39.8 79.5 66.3 32 32 A H E - B 0 203A 25 171,-1.3 171,-2.7 -3,-0.1 2,-0.4 -0.980 15.5-165.4-152.7 145.7 37.7 81.5 63.9 33 33 A Q E + B 0 202A 107 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.998 6.2 179.9-139.5 132.7 34.0 81.6 63.2 34 34 A M E - B 0 201A 11 167,-2.4 167,-2.6 -2,-0.4 2,-0.4 -0.894 14.0-147.6-125.8 158.8 32.1 83.1 60.2 35 35 A R E - B 0 200A 132 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.994 6.6-167.5-133.2 129.6 28.4 83.3 59.5 36 36 A F E - B 0 199A 4 163,-2.5 163,-2.0 -2,-0.4 2,-0.9 -0.969 16.8-144.8-118.4 114.2 26.7 83.2 56.0 37 37 A N E > - B 0 198A 60 -2,-0.5 3,-1.6 161,-0.2 161,-0.2 -0.740 12.1-157.8 -75.8 111.2 23.1 84.1 55.8 38 38 A L G > S+ 0 0 6 159,-2.6 3,-1.1 -2,-0.9 -1,-0.2 0.696 89.7 67.1 -66.2 -17.4 22.1 81.7 53.0 39 39 A Q G 3 S+ 0 0 81 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.727 91.4 65.6 -74.0 -19.2 19.1 83.9 52.3 40 40 A D G < S- 0 0 121 -3,-1.6 187,-0.3 1,-0.3 -1,-0.2 0.397 121.5 -72.5 -81.8 -1.1 21.7 86.6 51.2 41 41 A G < - 0 0 17 -3,-1.1 -1,-0.3 -4,-0.1 188,-0.2 -0.463 65.4 -52.2 126.4 161.3 22.9 84.6 48.2 42 42 A F - 0 0 2 186,-2.3 2,-2.6 -2,-0.2 137,-0.1 -0.582 51.8-127.8 -73.7 121.0 25.0 81.5 47.5 43 43 A P + 0 0 1 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.331 55.8 142.0 -69.3 64.8 28.4 81.8 49.3 44 44 A L - 0 0 1 -2,-2.6 132,-0.1 134,-0.1 -2,-0.0 -0.948 59.5-107.3-110.3 121.6 30.6 81.2 46.3 45 45 A V - 0 0 0 -2,-0.5 5,-0.4 130,-0.2 3,-0.1 -0.207 34.3-178.9 -48.6 125.7 33.8 83.3 46.3 46 46 A T + 0 0 0 179,-0.2 209,-3.0 1,-0.1 -1,-0.1 0.601 68.9 80.4-103.5 -17.1 33.7 86.0 43.6 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.476 111.7 16.6 -70.4 2.4 37.2 87.6 44.2 48 48 A K S S- 0 0 19 -3,-0.1 2,-0.3 207,-0.1 209,-0.3 -0.907 99.3 -91.1-168.1 142.8 38.4 84.7 42.1 49 49 A R - 0 0 110 206,-0.5 2,-0.4 -2,-0.3 209,-0.3 -0.490 42.4-172.0 -66.2 123.4 36.7 82.3 39.7 50 50 A C - 0 0 19 -5,-0.4 2,-0.7 -2,-0.3 -6,-0.0 -0.898 16.9-137.4-116.4 143.7 35.5 79.1 41.4 51 51 A H >> - 0 0 109 -2,-0.4 4,-0.8 215,-0.2 3,-0.6 -0.884 8.5-166.1-106.8 113.0 34.0 76.1 39.5 52 52 A L H 3> S+ 0 0 21 -2,-0.7 4,-2.9 1,-0.2 5,-0.2 0.758 74.2 85.1 -63.9 -26.2 30.9 74.5 41.1 53 53 A R H 3> S+ 0 0 100 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.854 94.1 37.2 -43.7 -57.5 31.3 71.4 38.9 54 54 A S H <> S+ 0 0 15 -3,-0.6 4,-2.5 2,-0.2 -1,-0.2 0.880 115.0 57.1 -66.4 -38.5 33.8 69.4 41.1 55 55 A I H X S+ 0 0 3 -4,-0.8 4,-2.2 2,-0.2 -2,-0.2 0.941 108.2 46.1 -57.1 -49.4 32.1 70.6 44.2 56 56 A I H X S+ 0 0 10 -4,-2.9 4,-2.7 1,-0.2 5,-0.3 0.940 113.0 49.0 -60.7 -50.3 28.7 69.2 43.1 57 57 A H H X S+ 0 0 9 -4,-1.9 4,-2.1 -5,-0.2 -1,-0.2 0.895 110.8 49.9 -58.2 -43.1 30.2 65.8 42.1 58 58 A E H X S+ 0 0 11 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.918 111.5 48.8 -62.6 -44.4 32.1 65.4 45.3 59 59 A L H X S+ 0 0 1 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.953 113.1 46.0 -60.9 -49.5 29.0 66.2 47.4 60 60 A L H X S+ 0 0 15 -4,-2.7 4,-0.7 1,-0.2 -1,-0.2 0.851 112.6 52.8 -61.8 -32.5 26.8 63.7 45.4 61 61 A W H ><>S+ 0 0 1 -4,-2.1 5,-1.3 -5,-0.3 3,-0.7 0.900 107.5 50.6 -68.8 -42.6 29.7 61.2 45.7 62 62 A F H ><5S+ 0 0 0 -4,-2.7 3,-2.2 1,-0.2 -2,-0.2 0.952 107.0 55.7 -59.3 -49.4 29.8 61.7 49.5 63 63 A L H 3<5S+ 0 0 5 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.679 100.8 57.4 -57.8 -23.2 26.0 61.1 49.7 64 64 A Q T <<5S- 0 0 90 -4,-0.7 -1,-0.3 -3,-0.7 -2,-0.2 0.357 109.8-121.3 -92.6 9.0 26.3 57.7 48.0 65 65 A G T < 5 + 0 0 22 -3,-2.2 2,-0.3 1,-0.2 -3,-0.2 0.650 60.6 153.7 61.6 18.6 28.7 56.5 50.6 66 66 A D < + 0 0 48 -5,-1.3 29,-0.3 1,-0.1 -1,-0.2 -0.562 25.0 173.1 -82.6 135.2 31.2 55.9 47.9 67 67 A T + 0 0 27 -2,-0.3 23,-1.6 28,-0.1 2,-0.4 0.269 56.6 88.7-121.1 3.5 34.9 56.0 48.9 68 68 A N B > S-F 89 0B 35 21,-0.2 3,-0.6 22,-0.1 4,-0.3 -0.879 76.5-134.3-102.2 137.4 36.4 54.8 45.6 69 69 A I T 3> S+ 0 0 8 19,-2.9 4,-2.5 -2,-0.4 8,-0.2 0.437 78.0 104.2 -75.0 3.9 37.1 57.6 43.1 70 70 A A H 3> S+ 0 0 41 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.891 79.0 49.9 -50.7 -49.9 35.6 55.8 40.1 71 71 A Y H <> S+ 0 0 42 -3,-0.6 4,-0.7 1,-0.2 -1,-0.2 0.930 111.5 49.9 -56.0 -46.2 32.4 57.9 40.1 72 72 A L H >4>S+ 0 0 0 -4,-0.3 5,-2.7 1,-0.2 3,-0.7 0.901 111.6 49.1 -60.6 -40.4 34.5 61.1 40.1 73 73 A H H ><5S+ 0 0 86 -4,-2.5 3,-3.0 1,-0.3 -2,-0.2 0.922 100.9 61.0 -66.9 -42.3 36.6 59.7 37.3 74 74 A E H 3<5S+ 0 0 154 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.698 114.3 39.9 -56.8 -18.5 33.5 58.8 35.2 75 75 A N T <<5S- 0 0 56 -3,-0.7 -1,-0.3 -4,-0.7 -2,-0.2 0.161 118.2-112.3-116.5 17.0 32.9 62.5 35.4 76 76 A N T < 5 + 0 0 117 -3,-3.0 2,-0.6 1,-0.2 -3,-0.2 0.885 65.2 147.2 52.3 47.1 36.5 63.7 35.0 77 77 A V < + 0 0 0 -5,-2.7 -1,-0.2 -8,-0.2 3,-0.2 -0.966 17.7 173.0-111.3 116.6 36.8 65.0 38.5 78 78 A T >> + 0 0 74 -2,-0.6 3,-1.1 1,-0.1 4,-0.5 0.272 40.8 111.6-112.7 15.6 40.4 64.5 39.7 79 79 A I T 34 S+ 0 0 36 1,-0.3 -1,-0.1 2,-0.1 4,-0.1 0.642 86.5 42.4 -63.3 -17.7 40.5 66.3 43.1 80 80 A W T >> S+ 0 0 19 -3,-0.2 4,-1.7 1,-0.1 3,-1.6 0.503 85.4 94.5-106.6 -6.2 40.9 63.0 45.0 81 81 A D T <4 S+ 0 0 62 -3,-1.1 3,-0.2 1,-0.3 -2,-0.1 0.886 77.5 63.4 -50.4 -45.5 43.4 61.4 42.6 82 82 A E T 3< S+ 0 0 130 -4,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.774 112.6 33.8 -51.5 -32.4 46.3 62.6 44.8 83 83 A W T <4 S+ 0 0 84 -3,-1.6 -1,-0.2 -4,-0.1 -2,-0.2 0.688 93.4 104.6-100.5 -22.8 45.1 60.5 47.7 84 84 A A < - 0 0 23 -4,-1.7 6,-0.2 -3,-0.2 2,-0.1 -0.242 64.5-130.2 -62.7 147.5 43.6 57.4 46.1 85 85 A D > - 0 0 62 4,-2.3 3,-2.4 1,-0.0 -1,-0.1 -0.243 44.8 -74.1 -85.1-174.5 45.5 54.2 46.1 86 86 A E T 3 S+ 0 0 166 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.837 135.1 45.6 -49.4 -40.4 46.3 52.0 43.1 87 87 A N T 3 S- 0 0 110 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.445 120.9-103.5 -86.6 -0.5 42.6 50.8 43.0 88 88 A G S < S+ 0 0 10 -3,-2.4 -19,-2.9 1,-0.3 2,-0.3 0.596 75.9 141.0 88.4 9.9 41.1 54.2 43.4 89 89 A D B -F 68 0B 65 -21,-0.2 -4,-2.3 1,-0.1 -1,-0.3 -0.687 33.4-176.9 -90.6 142.2 40.3 53.6 47.1 90 90 A L - 0 0 6 -23,-1.6 52,-2.7 1,-0.3 53,-0.3 0.451 44.3-116.1-112.0 -8.3 40.7 56.3 49.7 91 91 A G - 0 0 21 -24,-0.3 2,-3.0 50,-0.2 -1,-0.3 -0.359 63.3 -31.1 95.4 179.5 39.7 54.2 52.8 92 92 A P S S+ 0 0 13 0, 0.0 49,-0.2 0, 0.0 -1,-0.1 -0.252 90.1 148.4 -71.4 62.3 36.7 54.8 55.1 93 93 A V >> - 0 0 2 -2,-3.0 3,-1.7 47,-0.1 4,-1.5 -0.008 62.1 -43.9 -82.4-169.8 36.7 58.6 54.5 94 94 A Y H 3> S+ 0 0 9 1,-0.3 4,-3.0 2,-0.2 3,-0.3 0.699 131.8 48.3 -19.4 -75.6 33.7 61.0 54.5 95 95 A G H 3> S+ 0 0 0 -29,-0.3 4,-2.1 1,-0.2 -1,-0.3 0.812 113.1 49.6 -44.9 -40.4 31.1 59.1 52.5 96 96 A K H <> S+ 0 0 46 -3,-1.7 4,-2.4 -5,-0.2 -1,-0.2 0.919 114.6 43.2 -69.1 -44.6 31.6 55.9 54.5 97 97 A Q H X S+ 0 0 0 -4,-1.5 4,-0.6 -3,-0.3 14,-0.4 0.890 115.0 50.2 -69.2 -38.6 31.3 57.6 57.8 98 98 A W H < S+ 0 0 0 -4,-3.0 14,-1.3 -5,-0.2 13,-1.3 0.921 126.1 24.1 -64.2 -47.1 28.3 59.7 56.7 99 99 A R H < S+ 0 0 60 -4,-2.1 -2,-0.2 -5,-0.3 -1,-0.2 0.598 137.3 19.7 -97.2 -16.3 26.4 56.7 55.3 100 100 A A H < + 0 0 27 -4,-2.4 10,-0.2 -5,-0.2 -2,-0.2 -0.211 61.7 178.7-155.9 59.3 27.8 53.7 57.2 101 101 A W E < -G 109 0C 67 8,-2.3 8,-3.3 -4,-0.6 2,-0.3 -0.486 34.0-129.3 -62.6 118.2 29.5 54.5 60.5 102 102 A P E -G 108 0C 29 0, 0.0 6,-0.2 0, 0.0 -1,-0.1 -0.590 19.1-150.5 -78.8 134.4 30.5 51.0 61.7 103 103 A T > - 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