==== 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 03-MAR-06 2G8X . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR T.T.LEE,J.S.FINER-MOORE,R.M.STROUD . 524 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20805.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 362 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 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 . 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 . 48 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 132 25.2 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 0 2 0 2 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 3 3 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 11 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 151.2 12.7 -10.3 46.3 2 2 A K H > + 0 0 149 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.923 360.0 43.4 -52.0 -51.7 16.3 -9.2 46.0 3 3 A Q H > S+ 0 0 62 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.855 113.5 52.7 -64.9 -33.5 16.2 -8.4 42.3 4 4 A Y H > S+ 0 0 0 -3,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.935 111.6 44.6 -68.1 -47.0 12.8 -6.7 42.5 5 5 A L H X S+ 0 0 19 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.877 110.4 55.9 -66.7 -36.4 14.0 -4.4 45.3 6 6 A E H X S+ 0 0 103 -4,-2.5 4,-2.3 -5,-0.3 -1,-0.2 0.913 107.6 49.6 -57.5 -42.7 17.2 -3.8 43.4 7 7 A L H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 5,-0.2 0.954 108.4 52.1 -63.1 -48.3 15.1 -2.6 40.5 8 8 A M H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.947 112.7 45.6 -50.9 -48.6 13.0 -0.3 42.7 9 9 A Q H X S+ 0 0 78 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.869 109.0 55.8 -66.1 -34.3 16.2 1.2 44.0 10 10 A K H X S+ 0 0 58 -4,-2.3 4,-2.8 2,-0.2 5,-0.5 0.918 106.9 49.9 -63.0 -41.6 17.6 1.5 40.4 11 11 A V H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.931 111.8 48.4 -65.1 -41.0 14.6 3.5 39.4 12 12 A L H < S+ 0 0 41 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.912 118.6 41.0 -60.1 -44.6 15.0 5.8 42.4 13 13 A D H < S+ 0 0 101 -4,-2.6 -2,-0.2 -5,-0.1 -1,-0.2 0.849 134.4 15.5 -69.0 -41.4 18.8 6.3 41.6 14 14 A E H < S+ 0 0 125 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.494 91.1 123.3-119.2 -13.3 18.7 6.5 37.8 15 15 A G < - 0 0 17 -4,-2.3 2,-0.3 -5,-0.5 14,-0.2 -0.279 44.8-152.6 -63.5 138.9 15.0 7.3 37.0 16 16 A T E -A 28 0A 35 12,-2.8 12,-2.6 1,-0.0 2,-0.2 -0.838 27.3 -97.5-109.9 153.0 14.2 10.4 35.0 17 17 A Q E +A 27 0A 172 -2,-0.3 2,-0.4 10,-0.2 402,-0.3 -0.477 46.6 171.7 -69.2 129.2 11.0 12.3 35.1 18 18 A K E -A 26 0A 8 8,-1.8 8,-1.7 -2,-0.2 400,-0.0 -0.960 20.9-143.3-144.5 116.7 8.7 11.3 32.2 19 19 A N - 0 0 86 -2,-0.4 2,-0.3 6,-0.2 3,-0.0 0.042 20.7-162.4 -71.8-171.8 5.2 12.6 32.0 20 20 A D - 0 0 13 1,-0.0 3,-0.1 368,-0.0 -1,-0.1 -0.932 37.3 -72.8-161.5 177.1 2.3 10.6 30.8 21 21 A R S S+ 0 0 134 -2,-0.3 -2,-0.0 1,-0.2 -1,-0.0 0.790 128.5 37.2 -50.6 -38.5 -1.3 10.4 29.4 22 22 A T S S- 0 0 103 -3,-0.0 -1,-0.2 0, 0.0 -3,-0.0 0.725 105.4-122.8 -93.3 -24.1 -2.8 11.2 32.8 23 23 A G S S+ 0 0 47 -3,-0.1 -2,-0.1 0, 0.0 -4,-0.1 0.772 75.6 119.8 82.6 29.3 -0.2 13.7 34.1 24 24 A T - 0 0 53 187,-0.0 186,-0.1 186,-0.0 -5,-0.1 0.740 66.1-137.7 -87.7 -30.8 0.8 11.9 37.3 25 25 A G - 0 0 13 184,-0.1 185,-2.5 185,-0.1 186,-0.3 0.355 14.9-142.7 80.6 145.8 4.4 11.6 36.3 26 26 A T E -AB 18 209A 3 -8,-1.7 -8,-1.8 183,-0.3 2,-0.5 -0.885 16.4-126.5-129.3 162.4 6.8 8.7 36.6 27 27 A L E -AB 17 208A 40 181,-2.2 181,-2.6 -2,-0.3 2,-0.3 -0.992 47.7-171.0-103.3 124.2 10.4 8.1 37.4 28 28 A S E -AB 16 207A 1 -12,-2.6 -12,-2.8 -2,-0.5 2,-0.3 -0.922 26.9-179.0-129.9 141.1 11.5 6.1 34.4 29 29 A I E - B 0 206A 15 177,-2.4 177,-2.7 -2,-0.3 2,-0.5 -0.865 24.1-132.5-123.6 164.7 14.5 4.0 33.2 30 30 A F E + B 0 205A 7 -2,-0.3 175,-0.2 175,-0.2 174,-0.1 -0.965 69.6 14.7-124.2 119.2 14.7 2.2 29.9 31 31 A G E + 0 0 0 173,-2.2 2,-0.3 -2,-0.5 -1,-0.2 0.631 61.5 161.0 93.4 112.5 16.0 -1.4 29.6 32 32 A H E - B 0 203A 24 171,-1.1 171,-2.3 -3,-0.1 2,-0.3 -0.972 15.7-163.1-154.4 151.9 16.3 -3.7 32.5 33 33 A Q E - B 0 202A 39 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.990 5.3-177.4-144.4 141.4 16.6 -7.5 32.9 34 34 A M E - B 0 201A 2 167,-2.1 167,-2.5 -2,-0.3 2,-0.5 -0.976 13.1-149.6-129.6 148.4 16.2 -9.9 35.8 35 35 A R E - B 0 200A 69 -2,-0.3 2,-0.6 165,-0.2 165,-0.2 -0.973 7.5-169.2-122.6 128.3 16.6 -13.6 36.0 36 36 A F E - B 0 199A 13 163,-2.8 163,-2.7 -2,-0.5 2,-1.0 -0.947 15.8-146.9-115.6 110.1 14.6 -15.8 38.4 37 37 A N E >> - B 0 198A 63 -2,-0.6 3,-2.5 161,-0.2 4,-0.7 -0.663 9.3-157.4 -73.7 108.7 15.8 -19.4 38.7 38 38 A L T 34 S+ 0 0 6 159,-2.1 3,-0.3 -2,-1.0 -1,-0.2 0.707 88.2 68.6 -68.5 -17.5 12.5 -21.1 39.2 39 39 A Q T 34 S+ 0 0 92 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.682 95.2 57.6 -65.0 -24.9 14.3 -24.1 40.9 40 40 A D T <4 S- 0 0 118 -3,-2.5 2,-0.2 1,-0.3 -1,-0.2 0.770 126.7 -67.1 -79.9 -27.0 15.1 -21.6 43.8 41 41 A G < - 0 0 13 -4,-0.7 -1,-0.3 -3,-0.3 188,-0.2 -0.831 61.6 -60.0 154.2 170.0 11.4 -20.9 44.4 42 42 A F - 0 0 2 186,-2.6 2,-2.5 -2,-0.2 137,-0.1 -0.638 50.9-126.1 -82.1 126.2 8.4 -19.3 42.9 43 43 A P + 0 0 1 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.330 55.0 144.4 -79.5 63.8 9.1 -15.6 42.3 44 44 A L - 0 0 1 -2,-2.5 132,-0.1 184,-0.1 -2,-0.1 -0.919 59.1-107.7 -97.6 118.6 6.1 -14.1 44.2 45 45 A V - 0 0 0 -2,-0.6 5,-0.4 1,-0.1 3,-0.0 -0.185 33.6-174.9 -46.4 127.9 7.1 -10.8 46.0 46 46 A T + 0 0 0 179,-0.1 209,-2.9 3,-0.1 -1,-0.1 0.495 69.7 79.0-104.3 -12.6 7.4 -11.3 49.8 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.464 110.3 21.5 -83.0 -3.9 8.0 -7.7 50.8 48 48 A K S S- 0 0 16 207,-0.1 209,-0.3 209,-0.0 2,-0.2 -0.907 100.8 -97.8-147.3 148.0 4.3 -7.1 50.4 49 49 A R - 0 0 128 206,-0.6 209,-0.3 -2,-0.3 2,-0.3 -0.466 46.1-177.2 -63.1 123.5 1.6 -9.7 50.5 50 50 A C - 0 0 19 -5,-0.4 2,-0.4 -2,-0.2 -6,-0.0 -0.838 11.9-147.5-115.3 156.7 0.7 -10.6 46.9 51 51 A H - 0 0 129 -2,-0.3 4,-0.4 1,-0.1 3,-0.3 -0.997 13.0-148.6-132.7 135.1 -2.0 -13.0 45.9 52 52 A L S > S+ 0 0 12 -2,-0.4 4,-3.2 1,-0.2 5,-0.3 0.557 74.0 98.7 -68.9 -11.9 -2.2 -15.4 42.9 53 53 A R H > S+ 0 0 89 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.894 90.2 30.4 -52.9 -60.4 -6.0 -15.1 42.6 54 54 A S H > S+ 0 0 18 -3,-0.3 4,-2.3 1,-0.2 -1,-0.3 0.805 118.5 59.4 -67.5 -32.3 -6.4 -12.6 39.8 55 55 A I H > S+ 0 0 3 -4,-0.4 4,-2.4 2,-0.2 -2,-0.2 0.946 106.8 45.3 -61.0 -50.3 -3.2 -13.7 38.2 56 56 A I H X S+ 0 0 4 -4,-3.2 4,-3.1 1,-0.2 5,-0.3 0.938 113.6 48.5 -59.4 -51.4 -4.4 -17.3 37.7 57 57 A H H X S+ 0 0 12 -4,-1.9 4,-2.4 -5,-0.3 -1,-0.2 0.903 111.9 49.5 -60.1 -40.8 -7.8 -16.3 36.4 58 58 A E H X S+ 0 0 9 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.917 112.9 47.0 -63.3 -45.8 -6.2 -13.8 33.9 59 59 A L H X S+ 0 0 2 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.934 112.2 48.3 -63.8 -44.7 -3.8 -16.4 32.7 60 60 A L H X S+ 0 0 15 -4,-3.1 4,-1.4 1,-0.2 -2,-0.2 0.919 113.0 51.5 -59.2 -40.4 -6.5 -19.1 32.3 61 61 A W H X>S+ 0 0 1 -4,-2.4 5,-1.5 -5,-0.3 4,-0.5 0.927 109.0 48.1 -61.8 -49.8 -8.5 -16.5 30.5 62 62 A F H ><5S+ 0 0 0 -4,-2.9 3,-1.9 1,-0.2 -2,-0.2 0.931 109.5 54.1 -54.4 -48.3 -5.6 -15.7 28.1 63 63 A L H 3<5S+ 0 0 2 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.761 102.7 57.4 -62.0 -27.8 -5.1 -19.4 27.5 64 64 A Q H 3<5S- 0 0 113 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.593 112.9-119.6 -74.0 -12.6 -8.7 -19.7 26.5 65 65 A G T <<5 + 0 0 22 -3,-1.9 2,-0.3 -4,-0.5 -3,-0.2 0.605 62.4 151.3 81.0 15.8 -8.2 -17.1 23.7 66 66 A D < + 0 0 54 -5,-1.5 29,-0.5 29,-0.1 -1,-0.3 -0.566 27.6 170.3 -88.9 135.5 -10.8 -14.9 25.4 67 67 A T + 0 0 23 -2,-0.3 23,-1.6 28,-0.2 2,-0.5 0.199 56.3 93.8-125.9 6.7 -10.7 -11.1 25.1 68 68 A N B > S-F 89 0B 34 21,-0.2 3,-0.7 22,-0.1 4,-0.3 -0.887 72.0-140.3 -99.2 134.0 -14.1 -10.5 26.6 69 69 A I T 3> S+ 0 0 9 19,-3.0 4,-2.7 -2,-0.5 3,-0.4 0.502 78.0 99.9 -76.9 -0.9 -14.1 -9.8 30.3 70 70 A A H 3> S+ 0 0 44 1,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.893 82.9 51.0 -51.7 -46.7 -17.3 -11.8 31.1 71 71 A Y H <> S+ 0 0 55 -3,-0.7 4,-1.3 2,-0.2 -1,-0.3 0.896 110.4 49.7 -55.2 -43.5 -15.1 -14.8 32.3 72 72 A L H 4>S+ 0 0 0 -3,-0.4 5,-3.0 -4,-0.3 -2,-0.2 0.930 111.4 48.7 -64.7 -42.9 -13.2 -12.5 34.6 73 73 A H H ><5S+ 0 0 96 -4,-2.7 3,-2.3 1,-0.2 -2,-0.2 0.933 105.8 56.5 -60.2 -44.8 -16.5 -11.0 36.0 74 74 A E H 3<5S+ 0 0 152 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.829 113.7 43.1 -55.3 -29.5 -17.9 -14.5 36.6 75 75 A N T 3<5S- 0 0 54 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.184 117.1-112.3-105.6 18.5 -14.8 -15.0 38.7 76 76 A N T < 5 + 0 0 116 -3,-2.3 2,-0.6 1,-0.2 -3,-0.2 0.835 66.2 146.2 60.6 35.3 -14.8 -11.6 40.4 77 77 A V < + 0 0 0 -5,-3.0 -1,-0.2 -8,-0.2 3,-0.2 -0.936 19.7 173.7-106.3 121.2 -11.6 -10.4 38.7 78 78 A T > + 0 0 82 -2,-0.6 3,-2.0 1,-0.1 4,-0.4 0.354 43.8 108.2-106.1 1.7 -11.9 -6.6 38.1 79 79 A I T 3 S+ 0 0 65 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.698 85.7 40.3 -65.2 -21.4 -8.4 -5.8 36.7 80 80 A W T >> S+ 0 0 19 -3,-0.2 3,-1.4 1,-0.1 4,-1.0 0.365 84.0 103.5-103.8 5.2 -9.6 -5.2 33.2 81 81 A D T <4 S+ 0 0 51 -3,-2.0 3,-0.5 1,-0.3 -2,-0.1 0.849 75.2 55.0 -63.7 -36.6 -12.8 -3.3 34.0 82 82 A E T 34 S+ 0 0 177 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.705 112.2 45.3 -71.1 -14.2 -11.5 0.2 33.2 83 83 A W T <4 S+ 0 0 134 -3,-1.4 -1,-0.2 2,-0.1 -2,-0.2 0.625 90.2 93.2-103.2 -17.5 -10.5 -0.9 29.6 84 84 A A < - 0 0 20 -4,-1.0 6,-0.2 -3,-0.5 -16,-0.1 -0.453 69.3-126.5 -82.6 149.4 -13.4 -3.0 28.4 85 85 A D > - 0 0 89 4,-2.5 3,-1.9 -2,-0.1 -1,-0.1 -0.130 43.6 -78.8 -81.0-171.8 -16.2 -1.4 26.3 86 86 A E T 3 S+ 0 0 201 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.791 132.7 51.9 -59.3 -28.9 -19.9 -1.7 27.1 87 87 A N T 3 S- 0 0 102 2,-0.1 -1,-0.3 1,-0.0 -17,-0.2 0.443 120.6-107.3 -86.3 -2.2 -20.1 -5.2 25.7 88 88 A G S < S+ 0 0 10 -3,-1.9 -19,-3.0 1,-0.3 2,-0.2 0.507 74.1 142.7 85.9 7.4 -17.1 -6.3 27.9 89 89 A D B -F 68 0B 52 -21,-0.2 -4,-2.5 1,-0.1 -1,-0.3 -0.554 35.8-179.5 -87.6 143.4 -14.8 -6.5 24.8 90 90 A L - 0 0 3 -23,-1.6 52,-2.9 1,-0.4 53,-0.4 0.347 46.8-121.7-112.7 -1.8 -11.2 -5.4 24.8 91 91 A G - 0 0 20 50,-0.2 2,-2.5 -24,-0.2 -1,-0.4 -0.353 63.5 -26.4 82.5-172.1 -10.7 -6.2 21.1 92 92 A P S S+ 0 0 15 0, 0.0 42,-0.2 0, 0.0 49,-0.1 -0.344 90.5 143.2 -79.0 61.8 -8.1 -8.7 19.8 93 93 A V >> - 0 0 1 -2,-2.5 4,-1.8 47,-0.1 3,-0.9 0.066 66.5 -38.5 -83.6-162.1 -5.6 -8.4 22.8 94 94 A Y H 3> S+ 0 0 4 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.730 132.7 47.7 -27.0 -67.8 -3.5 -11.2 24.4 95 95 A G H 3> S+ 0 0 0 -29,-0.5 4,-2.2 1,-0.2 5,-0.3 0.880 113.6 47.9 -51.4 -46.7 -5.9 -14.2 24.3 96 96 A K H <> S+ 0 0 48 -3,-0.9 4,-2.4 -5,-0.2 -1,-0.2 0.936 115.7 43.9 -64.5 -42.6 -6.9 -13.6 20.6 97 97 A Q H X S+ 0 0 0 -4,-1.8 4,-0.6 1,-0.2 14,-0.4 0.901 114.1 50.4 -69.7 -38.6 -3.3 -13.3 19.5 98 98 A W H < S+ 0 0 1 -4,-3.0 14,-1.4 -5,-0.2 13,-1.2 0.895 126.7 23.0 -62.0 -42.7 -2.1 -16.2 21.6 99 99 A R H < S+ 0 0 60 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.2 0.672 137.7 19.6-101.2 -19.1 -4.8 -18.6 20.3 100 100 A A H < + 0 0 27 -4,-2.4 10,-0.2 -5,-0.3 -2,-0.2 -0.262 62.7 178.8-156.1 53.9 -5.9 -17.2 17.0 101 101 A W E < -G 109 0C 1 8,-2.3 8,-2.5 -4,-0.6 2,-0.3 -0.517 33.5-127.9 -62.3 119.6 -3.5 -14.8 15.3 102 102 A P E -G 108 0C 10 0, 0.0 297,-0.3 0, 0.0 6,-0.2 -0.550 17.9-148.1 -74.9 131.5 -5.2 -13.8 12.0 103 103 A T > - 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