==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAY-2016 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE (METHYLTRANSFERASE) 19-SEP-95 1SYN . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR T.J.STOUT,R.M.STROUD . 530 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20384.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 386 72.8 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 . 65 12.3 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 24.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.1 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 0 3 0 1 0 2 2 2 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 . 3 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 1 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 7 0, 0.0 4,-2.9 0, 0.0 5,-0.4 0.000 360.0 360.0 360.0 144.8 23.5 21.0 49.8 2 2 A K H > + 0 0 143 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.907 360.0 44.9 -48.8 -47.5 24.6 24.5 50.9 3 3 A Q H > S+ 0 0 63 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.847 114.9 47.4 -66.0 -41.8 25.5 25.5 47.3 4 4 A Y H > S+ 0 0 2 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.950 112.7 47.3 -67.7 -53.9 22.3 24.1 45.8 5 5 A L H X S+ 0 0 20 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.942 111.1 53.6 -57.8 -40.5 19.9 25.6 48.4 6 6 A E H X S+ 0 0 107 -4,-2.4 4,-2.1 -5,-0.4 -1,-0.2 0.901 106.6 50.5 -65.5 -37.0 21.7 29.0 48.0 7 7 A L H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 5,-0.2 0.924 110.9 51.1 -61.7 -40.3 21.1 28.9 44.1 8 8 A M H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.957 110.7 47.1 -60.8 -45.9 17.4 28.1 44.8 9 9 A Q H X S+ 0 0 79 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.897 111.9 52.3 -61.9 -37.2 17.2 31.1 47.2 10 10 A K H X S+ 0 0 59 -4,-2.1 4,-2.3 -5,-0.2 5,-0.5 0.920 108.7 47.7 -68.5 -43.0 19.0 33.3 44.6 11 11 A V H X S+ 0 0 0 -4,-2.5 4,-2.1 3,-0.2 -2,-0.2 0.941 113.8 49.7 -66.7 -33.5 16.6 32.5 41.7 12 12 A L H < S+ 0 0 34 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.950 119.1 36.8 -67.6 -40.1 13.6 33.1 44.1 13 13 A D H < S+ 0 0 114 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.695 135.4 20.1 -84.1 -21.0 15.0 36.5 45.2 14 14 A E H < S+ 0 0 125 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.473 90.8 117.7-123.3 -8.6 16.5 37.7 41.9 15 15 A G < - 0 0 15 -4,-2.1 2,-0.3 -5,-0.5 14,-0.2 -0.364 51.3-146.4 -65.4 133.3 14.7 35.6 39.2 16 16 A T E -A 28 0A 29 12,-2.8 12,-2.7 -2,-0.1 2,-0.5 -0.763 29.4-100.4 -97.3 147.8 12.6 37.5 36.6 17 17 A Q E +A 27 0A 162 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.557 50.0 177.4 -70.9 117.3 9.4 35.9 35.2 18 18 A K E -A 26 0A 10 8,-2.1 8,-2.5 -2,-0.5 2,-0.3 -0.809 26.3-130.8-116.6 158.6 10.0 34.4 31.8 19 19 A N - 0 0 110 -2,-0.3 2,-0.3 6,-0.2 5,-0.1 -0.766 27.7-164.9 -97.3 157.0 8.1 32.4 29.3 20 20 A D > - 0 0 13 -2,-0.3 3,-1.9 3,-0.1 5,-0.2 -0.984 35.4 -98.8-142.9 159.2 9.5 29.2 27.7 21 21 A R T 3 S+ 0 0 119 -2,-0.3 -1,-0.1 1,-0.3 369,-0.1 0.725 115.6 61.0 -47.5 -29.4 9.0 26.8 24.8 22 22 A T T 3 S- 0 0 9 1,-0.1 2,-1.2 241,-0.1 242,-0.3 0.235 105.8-124.1 -82.8 11.7 7.1 24.2 27.0 23 23 A G S < S+ 0 0 69 -3,-1.9 -1,-0.1 1,-0.1 -2,-0.1 0.028 81.1 110.8 72.6 -31.1 4.3 26.7 27.8 24 24 A T S S- 0 0 42 -2,-1.2 186,-0.3 1,-0.1 187,-0.1 0.554 71.6-127.6 -54.2 -23.9 4.8 26.3 31.7 25 25 A G - 0 0 11 -5,-0.2 185,-2.5 184,-0.1 2,-0.3 0.349 24.8-149.7 80.5 138.4 6.3 29.7 32.8 26 26 A T E -AB 18 209A 4 -8,-2.5 -8,-2.1 183,-0.3 2,-0.5 -0.946 21.0-126.8-139.6 158.7 9.5 30.1 34.8 27 27 A L E -AB 17 208A 20 181,-3.0 181,-2.1 -2,-0.3 2,-0.4 -0.969 47.8-163.4 -97.4 130.5 11.4 32.2 37.4 28 28 A S E +AB 16 207A 2 -12,-2.7 -12,-2.8 -2,-0.5 2,-0.3 -0.910 31.3 170.0-137.1 131.9 14.8 33.0 35.8 29 29 A I E - B 0 206A 14 177,-2.6 177,-2.3 -2,-0.4 2,-0.4 -0.877 20.8-147.4-117.1 160.1 18.3 34.2 36.3 30 30 A F E + B 0 205A 8 -2,-0.3 175,-0.2 175,-0.2 174,-0.2 -0.997 66.4 31.3-126.5 129.8 21.2 34.1 33.8 31 31 A G E + 0 0 1 173,-1.5 2,-0.3 172,-0.6 -1,-0.2 0.621 62.7 155.9 92.9 100.7 24.8 33.7 34.9 32 32 A H E - B 0 203A 28 171,-1.0 171,-2.5 -3,-0.1 2,-0.4 -0.903 15.5-174.0-152.7 144.8 25.7 31.6 37.9 33 33 A Q E + B 0 202A 44 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.992 6.9 169.7-140.9 140.5 28.7 29.6 39.1 34 34 A M E - B 0 201A 15 167,-2.0 167,-3.1 -2,-0.4 2,-0.4 -0.986 17.3-142.9-145.0 154.0 29.3 27.3 42.1 35 35 A R E - B 0 200A 93 -2,-0.3 2,-0.4 165,-0.2 165,-0.2 -0.919 6.9-166.1-128.6 143.6 32.1 24.9 43.1 36 36 A F E - B 0 199A 7 163,-1.9 163,-2.8 -2,-0.4 2,-1.1 -0.969 15.7-146.5-127.9 113.2 32.3 21.6 44.9 37 37 A N E > - B 0 198A 51 -2,-0.4 3,-2.5 161,-0.2 4,-0.4 -0.702 15.9-152.2 -75.7 103.7 35.6 20.2 46.3 38 38 A L T 3 S+ 0 0 7 159,-1.7 3,-0.2 -2,-1.1 -1,-0.2 0.591 87.4 68.8 -60.4 -12.1 35.0 16.5 45.6 39 39 A Q T 3 S+ 0 0 98 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.694 89.9 64.9 -78.0 -13.6 37.2 15.4 48.6 40 40 A D S < S- 0 0 108 -3,-2.5 2,-0.2 1,-0.3 -1,-0.2 0.766 123.4 -59.5 -73.0 -29.8 34.6 16.8 51.0 41 41 A G - 0 0 7 -4,-0.4 -1,-0.3 -3,-0.2 188,-0.2 -0.863 64.6 -65.1 164.5 167.8 32.0 14.3 49.9 42 42 A F - 0 0 3 186,-3.5 2,-2.5 -2,-0.2 137,-0.1 -0.731 52.5-125.1 -77.2 124.0 30.0 13.0 46.9 43 43 A P + 0 0 1 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.251 58.6 137.1 -74.4 62.0 27.7 15.9 45.8 44 44 A L - 0 0 0 -2,-2.5 132,-0.1 134,-0.1 -2,-0.1 -0.928 61.9-100.2-108.8 123.3 24.3 14.2 45.9 45 45 A V > - 0 0 0 -2,-0.5 5,-0.5 1,-0.2 3,-0.1 -0.078 33.5-178.6 -47.9 123.7 21.4 16.1 47.4 46 46 A T T 5S+ 0 0 1 179,-0.2 209,-2.8 1,-0.1 -1,-0.2 0.543 72.5 73.2 -98.9 -13.1 20.4 15.2 50.9 47 47 A T T 5S+ 0 0 0 207,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.653 113.6 16.6 -79.3 -8.3 17.4 17.6 51.3 48 48 A K T 5S- 0 0 10 -3,-0.1 2,-0.5 207,-0.1 209,-0.3 -0.963 98.6 -95.8-149.8 147.5 15.3 15.4 49.0 49 49 A R T 5 - 0 0 119 206,-0.4 2,-0.2 -2,-0.3 209,-0.2 -0.523 39.1-171.4 -72.8 122.2 16.0 11.7 48.0 50 50 A C < - 0 0 5 -5,-0.5 2,-0.7 -2,-0.5 207,-0.0 -0.662 20.6-125.8-105.0 159.6 17.8 11.1 44.7 51 51 A H >> - 0 0 102 -2,-0.2 3,-1.6 1,-0.2 4,-0.8 -0.725 12.9-166.8-110.7 96.2 18.3 7.8 43.0 52 52 A L H 3> S+ 0 0 30 -2,-0.7 4,-2.6 1,-0.2 3,-0.4 0.781 81.5 71.7 -36.8 -45.8 22.0 6.8 42.0 53 53 A R H 3> S+ 0 0 143 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.863 101.4 45.0 -43.6 -40.7 20.9 4.0 39.7 54 54 A S H <> S+ 0 0 9 -3,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.870 110.8 51.0 -77.2 -37.9 19.6 6.4 37.1 55 55 A I H X S+ 0 0 1 -4,-0.8 4,-2.1 -3,-0.4 -2,-0.2 0.951 113.9 46.2 -65.3 -48.0 22.6 8.8 37.2 56 56 A I H X S+ 0 0 7 -4,-2.6 4,-2.7 2,-0.2 5,-0.3 0.964 111.8 49.6 -58.5 -58.7 25.0 5.9 36.7 57 57 A H H X S+ 0 0 10 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.856 111.0 48.7 -55.0 -41.6 23.0 4.3 33.8 58 58 A E H X S+ 0 0 2 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.938 112.5 50.2 -62.7 -43.1 22.7 7.5 31.9 59 59 A L H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.2 -2,-0.2 0.950 111.4 46.7 -60.1 -47.5 26.5 8.1 32.4 60 60 A L H X S+ 0 0 10 -4,-2.7 4,-1.4 1,-0.2 6,-0.2 0.944 112.1 53.2 -59.0 -40.2 27.4 4.5 31.1 61 61 A W H <>S+ 0 0 2 -4,-2.2 5,-1.6 -5,-0.3 4,-0.4 0.866 108.3 48.5 -59.4 -42.6 25.0 5.2 28.2 62 62 A F H ><5S+ 0 0 0 -4,-2.2 3,-1.8 1,-0.2 37,-0.2 0.982 109.3 53.6 -64.0 -50.0 26.8 8.4 27.3 63 63 A L H 3<5S+ 0 0 2 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.697 103.5 55.3 -60.2 -26.0 30.2 6.7 27.4 64 64 A Q T 3<5S- 0 0 116 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.633 115.2-112.7 -79.9 -9.7 29.2 3.9 25.0 65 65 A G T < 5 + 0 0 26 -3,-1.8 2,-0.3 -4,-0.4 -3,-0.2 0.683 63.6 158.0 86.0 21.8 28.2 6.4 22.3 66 66 A D < + 0 0 51 -5,-1.6 29,-0.5 -6,-0.2 -1,-0.2 -0.542 26.4 165.5 -90.5 137.7 24.5 5.4 22.6 67 67 A T + 0 0 26 -2,-0.3 23,-2.1 28,-0.2 2,-0.3 0.274 53.2 92.7-127.3 8.7 21.5 7.5 21.6 68 68 A N B S-F 89 0B 42 21,-0.2 3,-0.5 22,-0.1 4,-0.4 -0.829 70.7-136.1-100.0 145.0 18.7 4.9 21.7 69 69 A I S > S+ 0 0 14 19,-2.2 4,-2.4 -2,-0.3 3,-0.2 0.578 81.8 91.6 -80.1 -13.6 16.7 4.4 24.9 70 70 A A H > S+ 0 0 43 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.897 85.0 53.8 -51.4 -43.4 16.5 0.6 25.0 71 71 A Y H > S+ 0 0 61 -3,-0.5 4,-0.9 1,-0.2 -1,-0.2 0.933 111.2 47.5 -51.2 -48.1 19.7 0.4 27.2 72 72 A L H 4>S+ 0 0 0 -4,-0.4 5,-3.0 -3,-0.2 3,-0.4 0.891 109.7 52.4 -64.8 -40.0 18.1 2.8 29.6 73 73 A H H ><5S+ 0 0 79 -4,-2.4 3,-2.5 3,-0.2 -2,-0.2 0.970 101.5 59.3 -57.2 -53.3 14.8 0.8 29.6 74 74 A E H 3<5S+ 0 0 140 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.745 114.0 40.5 -45.5 -29.7 16.7 -2.5 30.4 75 75 A N T 3<5S- 0 0 51 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 -0.138 120.9-105.4-117.9 39.6 17.8 -0.6 33.6 76 76 A N T < 5 + 0 0 141 -3,-2.5 2,-0.6 1,-0.2 -3,-0.2 0.639 67.8 145.3 49.4 25.7 14.5 1.2 34.4 77 77 A V < + 0 0 5 -5,-3.0 -1,-0.2 -8,-0.1 -2,-0.1 -0.793 13.5 166.1 -91.6 118.3 15.4 4.7 33.3 78 78 A T > + 0 0 89 -2,-0.6 3,-2.1 453,-0.1 4,-0.3 0.668 44.3 95.8-107.2 -20.0 12.4 6.6 31.9 79 79 A I T 3 S+ 0 0 24 1,-0.3 3,-0.4 2,-0.1 4,-0.2 0.750 84.4 55.2 -49.7 -27.7 13.2 10.3 31.6 80 80 A W T >> S+ 0 0 3 1,-0.2 3,-1.1 2,-0.1 4,-0.7 0.678 81.6 94.3 -83.2 -6.8 14.2 10.2 27.9 81 81 A D G X4 S+ 0 0 51 -3,-2.1 3,-0.5 1,-0.2 -1,-0.2 0.779 75.1 56.4 -61.0 -33.6 11.0 8.6 26.7 82 82 A E G 34 S+ 0 0 155 -3,-0.4 -1,-0.2 -4,-0.3 -2,-0.1 0.815 110.8 47.0 -68.1 -23.0 8.9 11.7 25.6 83 83 A W G <4 S+ 0 0 61 -3,-1.1 2,-0.3 -4,-0.2 -1,-0.2 0.581 91.2 100.3 -93.6 -11.5 11.7 12.7 23.2 84 84 A A << - 0 0 21 -4,-0.7 6,-0.2 -3,-0.5 -16,-0.1 -0.532 66.8-134.8 -80.1 134.9 12.3 9.4 21.6 85 85 A D > - 0 0 63 4,-2.2 3,-2.3 -2,-0.3 -1,-0.1 -0.143 46.0 -76.2 -70.0-170.0 10.8 8.5 18.2 86 86 A E T 3 S+ 0 0 177 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.821 135.0 50.7 -60.1 -36.7 9.0 5.2 17.4 87 87 A N T 3 S- 0 0 110 2,-0.1 -1,-0.3 1,-0.0 -18,-0.1 0.279 121.0-106.5 -81.9 9.2 12.4 3.4 17.2 88 88 A G S < S+ 0 0 8 -3,-2.3 -19,-2.2 1,-0.2 2,-0.3 0.583 71.9 146.4 77.7 7.0 13.6 4.8 20.7 89 89 A D B -F 68 0B 57 -21,-0.2 -4,-2.2 1,-0.1 -1,-0.2 -0.629 37.7-175.1 -87.5 137.6 16.1 7.2 19.0 90 90 A L - 0 0 2 -23,-2.1 52,-3.0 -2,-0.3 53,-0.3 0.411 44.3-126.7-100.6 -3.8 17.0 10.6 20.3 91 91 A G - 0 0 24 -24,-0.3 2,-2.9 50,-0.2 -1,-0.3 -0.403 65.0 -16.9 83.5-169.8 19.1 11.5 17.2 92 92 A P S S+ 0 0 13 0, 0.0 49,-0.2 0, 0.0 -1,-0.1 -0.137 92.4 144.8 -65.9 51.4 22.8 12.7 17.4 93 93 A V >> - 0 0 1 -2,-2.9 4,-1.5 47,-0.1 3,-1.3 -0.026 63.9 -49.1 -82.7-169.7 22.7 13.7 21.2 94 94 A Y H 3> S+ 0 0 7 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.694 130.9 50.0 -22.6 -66.1 25.4 13.5 24.0 95 95 A G H 3> S+ 0 0 0 -29,-0.5 4,-1.8 1,-0.2 5,-0.3 0.892 114.9 46.7 -49.9 -44.0 26.7 9.9 23.6 96 96 A K H <> S+ 0 0 53 -3,-1.3 4,-2.5 -5,-0.2 -1,-0.2 0.942 114.2 44.9 -66.9 -45.4 27.1 10.5 19.8 97 97 A Q H X S+ 0 0 0 -4,-1.5 4,-0.9 1,-0.2 14,-0.4 0.922 112.7 53.2 -66.2 -40.3 28.9 13.8 20.2 98 98 A W H < S+ 0 0 0 -4,-2.9 13,-1.4 -5,-0.2 14,-1.0 0.927 124.1 23.0 -53.9 -51.1 31.2 12.5 22.9 99 99 A R H < S+ 0 0 54 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.657 137.0 20.3 -97.4 -23.3 32.4 9.5 21.1 100 100 A A H < + 0 0 25 -4,-2.5 10,-0.2 -5,-0.3 -2,-0.2 -0.134 62.2 178.4-151.3 52.4 32.0 10.3 17.4 101 101 A W E < -G 109 0C 1 8,-1.4 8,-2.1 -4,-0.9 2,-0.5 -0.365 36.4-123.6 -50.4 119.0 31.7 14.1 16.6 102 102 A P E -G 108 0C 12 0, 0.0 6,-0.2 0, 0.0 299,-0.2 -0.610 23.9-156.1 -74.7 120.1 31.3 14.1 12.7 103 103 A T > - 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