==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METHYLTRANSFERASE 27-JUN-97 1TJS . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR T.J.STOUT,C.R.SAGE,R.M.STROUD . 264 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13026.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 70.1 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 15.9 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 . 26 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 24.2 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 2 0 0 0 2 0 1 0 0 0 0 0 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 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 M > 0 0 6 0, 0.0 4,-2.7 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 153.9 -11.9 0.2 16.5 2 2 A K H > + 0 0 148 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.808 360.0 45.7 -42.2 -55.1 -9.6 -0.2 19.5 3 3 A Q H > S+ 0 0 51 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.906 115.4 49.3 -61.4 -41.1 -12.2 -0.5 22.3 4 4 A Y H > S+ 0 0 0 -3,-0.3 4,-2.2 1,-0.2 -2,-0.2 0.918 110.3 48.9 -64.1 -45.5 -14.2 -3.0 20.3 5 5 A L H X S+ 0 0 23 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.837 108.8 54.7 -64.5 -31.7 -11.1 -5.1 19.5 6 6 A E H X S+ 0 0 106 -4,-1.9 4,-1.7 -5,-0.2 -1,-0.2 0.837 107.1 51.0 -68.5 -37.8 -10.2 -5.1 23.2 7 7 A L H X S+ 0 0 0 -4,-1.5 4,-2.4 2,-0.2 5,-0.2 0.950 109.1 50.0 -65.0 -50.6 -13.6 -6.4 24.1 8 8 A M H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.935 112.0 47.1 -54.1 -49.7 -13.3 -9.3 21.6 9 9 A Q H X S+ 0 0 81 -4,-2.1 4,-3.0 1,-0.2 -1,-0.2 0.864 110.9 53.8 -61.0 -36.7 -9.9 -10.3 22.9 10 10 A K H X S+ 0 0 66 -4,-1.7 4,-3.1 2,-0.2 5,-0.3 0.918 106.1 50.2 -65.6 -45.0 -11.2 -10.1 26.5 11 11 A V H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.894 114.3 46.6 -60.8 -38.9 -14.1 -12.5 25.8 12 12 A L H < S+ 0 0 35 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.969 116.2 45.1 -65.4 -50.8 -11.7 -14.9 24.2 13 13 A D H < S+ 0 0 115 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.799 134.5 8.8 -64.8 -36.3 -9.2 -14.6 27.1 14 14 A E H < S+ 0 0 126 -4,-3.1 -3,-0.2 -5,-0.1 -1,-0.2 0.348 88.7 123.8-134.5 13.6 -11.6 -14.8 30.0 15 15 A G < - 0 0 17 -4,-2.0 2,-0.3 -5,-0.3 14,-0.2 -0.491 51.7-133.5 -78.4 143.8 -15.1 -15.8 28.8 16 16 A T E -A 28 0A 101 12,-2.4 12,-2.7 -2,-0.2 2,-0.5 -0.668 29.3 -98.8 -93.1 150.9 -16.8 -18.9 30.3 17 17 A Q E +A 27 0A 173 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.584 54.4 166.7 -70.4 116.2 -18.5 -21.5 28.1 18 18 A K E -A 26 0A 107 8,-2.9 8,-1.0 -2,-0.5 2,-0.2 -0.984 26.2-141.8-140.3 124.2 -22.2 -20.7 28.3 19 19 A N E -A 25 0A 105 -2,-0.4 6,-0.2 6,-0.3 5,-0.1 -0.517 15.5-142.4 -82.9 150.9 -25.0 -22.0 26.1 20 20 A D > - 0 0 47 4,-2.0 3,-1.3 -2,-0.2 2,-0.5 -0.318 55.5 -33.2 -99.9-171.9 -27.9 -19.9 24.9 21 21 A R T 3 S- 0 0 195 1,-0.3 3,-0.2 -2,-0.1 -1,-0.1 -0.232 119.4 -39.6 -50.6 99.8 -31.6 -20.7 24.4 22 22 A T T 3 S+ 0 0 150 -2,-0.5 -1,-0.3 1,-0.2 2,-0.2 0.923 127.8 39.2 44.2 60.1 -31.6 -24.4 23.4 23 23 A G S < S+ 0 0 38 -3,-1.3 -1,-0.2 1,-0.2 -3,-0.0 -0.798 79.5 40.4-176.8-139.5 -28.5 -24.1 21.1 24 24 A T - 0 0 25 -2,-0.2 -4,-2.0 -3,-0.2 -1,-0.2 -0.048 60.5-124.7 -49.0 137.3 -25.1 -22.7 20.4 25 25 A G E -A 19 0A 17 -6,-0.2 185,-2.1 -8,-0.0 186,-0.3 -0.395 30.3-167.3 -79.2 162.5 -22.5 -22.4 23.1 26 26 A T E -AB 18 209A 9 -8,-1.0 -8,-2.9 183,-0.2 2,-0.5 -0.911 26.6-119.3-145.8 166.6 -20.9 -19.0 23.7 27 27 A L E -AB 17 208A 36 181,-2.1 181,-1.5 -2,-0.3 2,-0.4 -0.984 44.1-167.6-108.1 122.4 -18.0 -17.5 25.6 28 28 A S E +AB 16 207A 12 -12,-2.7 -12,-2.4 -2,-0.5 2,-0.3 -0.947 25.5 177.1-126.4 142.4 -19.4 -15.0 28.1 29 29 A I E - B 0 206A 16 177,-2.1 177,-2.4 -2,-0.4 2,-0.5 -0.898 25.0-137.6-125.8 153.8 -18.3 -12.2 30.4 30 30 A F E + B 0 205A 165 -2,-0.3 175,-0.2 1,-0.2 174,-0.2 -0.971 66.9 13.9-122.6 127.1 -20.7 -10.2 32.5 31 31 A G E + 0 0 40 173,-1.9 2,-0.3 -2,-0.5 -1,-0.2 0.760 65.7 165.3 81.7 107.9 -20.5 -6.5 33.0 32 32 A H E - B 0 203A 32 171,-1.4 171,-2.4 -3,-0.1 2,-0.4 -0.987 17.4-158.9-153.4 147.1 -18.3 -4.4 30.7 33 33 A Q E + B 0 202A 111 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.991 8.9 177.9-137.9 132.5 -18.0 -0.7 29.9 34 34 A M E - B 0 201A 10 167,-2.2 167,-2.8 -2,-0.4 2,-0.4 -0.927 14.0-149.5-127.2 154.1 -16.6 1.1 26.9 35 35 A R E - B 0 200A 136 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.985 7.6-170.4-130.4 130.1 -16.4 4.9 26.2 36 36 A F E - B 0 199A 5 163,-2.2 163,-2.1 -2,-0.4 2,-0.9 -0.976 17.3-145.3-120.6 124.1 -16.4 6.6 22.8 37 37 A N E > - B 0 198A 57 -2,-0.5 3,-2.0 161,-0.2 161,-0.2 -0.836 10.1-158.5 -87.4 108.7 -15.7 10.3 22.5 38 38 A L G > S+ 0 0 6 159,-2.1 3,-0.8 -2,-0.9 -1,-0.2 0.626 88.5 68.5 -64.3 -11.6 -18.0 11.2 19.6 39 39 A Q G 3 S+ 0 0 75 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.688 91.2 62.2 -78.8 -19.8 -15.8 14.3 19.0 40 40 A D G < S- 0 0 120 -3,-2.0 187,-0.3 1,-0.3 -1,-0.2 0.426 124.8 -75.7 -84.8 1.1 -13.1 11.9 17.9 41 41 A G < - 0 0 15 -3,-0.8 -1,-0.3 -4,-0.1 188,-0.2 -0.411 64.2 -50.2 121.8 160.0 -15.2 10.7 15.0 42 42 A F - 0 0 3 186,-2.1 2,-2.1 -2,-0.2 137,-0.1 -0.525 52.4-126.5 -70.4 123.4 -18.2 8.4 14.4 43 43 A P + 0 0 2 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.407 53.8 144.4 -72.6 71.1 -17.8 4.9 16.0 44 44 A L - 0 0 2 -2,-2.1 132,-0.1 134,-0.1 -2,-0.0 -0.956 58.1-108.2-112.1 121.3 -18.4 2.7 13.1 45 45 A V - 0 0 0 -2,-0.5 5,-0.4 130,-0.2 3,-0.2 -0.223 33.8-177.0 -53.0 125.9 -16.2 -0.5 13.1 46 46 A T S S+ 0 0 0 179,-0.2 209,-3.2 1,-0.1 -1,-0.1 0.610 71.2 75.6 -99.4 -20.2 -13.5 -0.2 10.4 47 47 A T S S+ 0 0 0 1,-0.2 2,-0.2 207,-0.2 175,-0.2 0.375 112.7 23.6 -75.8 10.2 -11.9 -3.7 10.8 48 48 A K S S- 0 0 20 -3,-0.2 209,-0.2 207,-0.1 -1,-0.2 -0.790 96.5-108.6-173.6 120.2 -14.9 -5.1 9.0 49 49 A R - 0 0 102 206,-1.2 2,-0.4 -2,-0.2 209,-0.3 -0.364 36.8-169.2 -63.8 127.1 -17.2 -3.1 6.7 50 50 A C - 0 0 19 -5,-0.4 2,-0.6 -2,-0.1 -2,-0.0 -0.937 18.0-130.2-118.5 144.6 -20.6 -2.4 8.1 51 51 A H - 0 0 131 -2,-0.4 4,-0.4 1,-0.1 3,-0.4 -0.857 13.2-168.5-102.3 119.6 -23.6 -1.0 6.3 52 52 A L S > S+ 0 0 19 -2,-0.6 4,-2.7 1,-0.2 3,-0.4 0.710 70.1 83.5 -75.1 -25.0 -25.3 2.0 7.9 53 53 A R H > S+ 0 0 106 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.805 93.0 45.5 -55.9 -35.1 -28.5 2.0 5.7 54 54 A S H > S+ 0 0 24 -3,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.853 113.3 52.4 -74.9 -32.8 -30.3 -0.6 7.8 55 55 A I H > S+ 0 0 2 -4,-0.4 4,-2.5 -3,-0.4 -2,-0.2 0.956 110.4 46.0 -64.5 -53.4 -29.3 1.2 11.0 56 56 A I H X S+ 0 0 6 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.949 113.9 49.3 -56.7 -49.7 -30.6 4.6 9.9 57 57 A H H X S+ 0 0 8 -4,-1.8 4,-0.8 -5,-0.3 -1,-0.2 0.855 112.1 48.0 -59.9 -37.8 -33.8 3.1 8.7 58 58 A E H X S+ 0 0 12 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.895 111.2 49.6 -70.3 -42.0 -34.4 1.2 11.9 59 59 A L H X S+ 0 0 2 -4,-2.5 4,-2.1 1,-0.2 3,-0.4 0.940 110.1 49.9 -61.0 -51.2 -33.7 4.2 14.1 60 60 A L H X S+ 0 0 5 -4,-2.4 4,-0.5 1,-0.2 -1,-0.2 0.740 110.4 53.2 -58.7 -24.9 -36.1 6.4 12.2 61 61 A W H <>S+ 0 0 2 -4,-0.8 5,-1.4 -5,-0.2 -1,-0.2 0.798 105.9 51.7 -79.8 -34.8 -38.6 3.6 12.6 62 62 A F H ><5S+ 0 0 0 -4,-1.7 3,-1.3 -3,-0.4 -2,-0.2 0.886 107.3 53.9 -66.0 -44.6 -38.1 3.5 16.4 63 63 A L H 3<5S+ 0 0 1 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.686 101.8 57.7 -64.2 -25.0 -38.7 7.3 16.6 64 64 A Q T 3<5S- 0 0 84 -4,-0.5 -1,-0.3 -5,-0.2 -2,-0.2 0.455 111.5-118.9 -87.6 0.8 -42.0 7.0 14.7 65 65 A G T < 5 + 0 0 24 -3,-1.3 2,-0.2 1,-0.3 -3,-0.2 0.644 59.4 159.5 71.5 13.3 -43.3 4.6 17.4 66 66 A D < + 0 0 57 -5,-1.4 29,-0.3 1,-0.1 -1,-0.3 -0.497 22.7 170.5 -72.6 135.6 -43.7 2.0 14.6 67 67 A T + 0 0 31 -2,-0.2 23,-1.8 28,-0.2 2,-0.4 0.256 55.0 86.8-127.6 6.0 -43.9 -1.6 15.8 68 68 A N B > S-F 89 0B 42 21,-0.2 3,-0.6 22,-0.1 4,-0.3 -0.868 76.8-129.2-112.2 143.6 -44.9 -3.1 12.4 69 69 A I T >> S+ 0 0 2 19,-2.9 4,-2.3 -2,-0.4 3,-0.7 0.605 82.9 97.1 -66.1 -15.5 -42.4 -4.2 9.6 70 70 A A H 3> S+ 0 0 44 1,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.835 81.5 48.6 -43.9 -54.1 -44.2 -2.2 6.8 71 71 A Y H <> S+ 0 0 61 -3,-0.6 4,-0.7 1,-0.2 -1,-0.3 0.855 112.5 48.5 -58.8 -40.0 -41.9 0.9 6.8 72 72 A L H X4>S+ 0 0 0 -3,-0.7 5,-3.5 -4,-0.3 3,-0.5 0.890 110.8 52.8 -68.6 -36.1 -38.7 -1.2 6.8 73 73 A H H ><5S+ 0 0 97 -4,-2.3 3,-2.1 1,-0.2 -2,-0.2 0.888 99.9 59.2 -65.2 -42.2 -40.2 -3.3 4.0 74 74 A E H 3<5S+ 0 0 148 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.779 113.4 41.8 -57.5 -25.6 -40.9 -0.2 1.8 75 75 A N T <<5S- 0 0 49 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.277 116.7-115.2-105.1 8.5 -37.2 0.5 2.1 76 76 A N T < 5 + 0 0 130 -3,-2.1 2,-0.6 1,-0.3 -3,-0.2 0.800 66.0 147.0 62.2 27.8 -36.2 -3.2 1.6 77 77 A V < + 0 0 0 -5,-3.5 -1,-0.3 -8,-0.1 3,-0.2 -0.889 18.5 173.0 -94.6 122.7 -34.8 -3.3 5.1 78 78 A T > + 0 0 76 -2,-0.6 3,-1.2 1,-0.1 4,-0.4 0.179 36.4 115.0-122.1 20.3 -35.3 -6.8 6.4 79 79 A I T 3 S+ 0 0 54 1,-0.2 -1,-0.1 2,-0.1 4,-0.1 0.614 83.6 44.9 -67.6 -12.9 -33.5 -7.1 9.8 80 80 A W T >> S+ 0 0 12 -3,-0.2 4,-1.8 1,-0.1 3,-1.0 0.398 81.2 96.2-112.2 1.3 -36.8 -7.7 11.7 81 81 A D T <4 S+ 0 0 65 -3,-1.2 -2,-0.1 1,-0.2 -1,-0.1 0.880 75.5 67.2 -54.6 -41.8 -38.5 -10.2 9.4 82 82 A E T 34 S+ 0 0 137 -4,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.815 111.6 31.8 -48.8 -37.8 -37.2 -13.0 11.6 83 83 A W T <4 S+ 0 0 104 -3,-1.0 -1,-0.2 -4,-0.1 -2,-0.2 0.782 95.1 99.3 -97.4 -29.5 -39.4 -11.9 14.5 84 84 A A < - 0 0 25 -4,-1.8 6,-0.2 4,-0.1 2,-0.1 -0.113 65.2-129.0 -59.1 153.6 -42.5 -10.4 12.8 85 85 A D > - 0 0 66 4,-1.4 3,-2.5 1,-0.0 -1,-0.1 -0.309 45.3 -76.6 -91.6-176.1 -45.7 -12.4 12.5 86 86 A E T 3 S+ 0 0 173 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.678 136.2 50.6 -57.9 -15.1 -47.8 -12.9 9.3 87 87 A N T 3 S- 0 0 102 2,-0.2 -1,-0.3 -18,-0.0 3,-0.1 0.495 118.1-111.0 -99.8 -5.1 -49.0 -9.3 9.8 88 88 A G S < S+ 0 0 13 -3,-2.5 -19,-2.9 1,-0.3 2,-0.4 0.625 70.1 145.9 83.5 14.3 -45.6 -7.8 10.2 89 89 A D B -F 68 0B 70 -21,-0.2 -4,-1.4 1,-0.1 -1,-0.3 -0.715 30.1-179.9 -89.7 135.2 -46.4 -7.1 13.9 90 90 A L - 0 0 4 -23,-1.8 52,-2.4 -2,-0.4 53,-0.2 0.532 42.6-118.6-107.2 -11.6 -43.6 -7.4 16.5 91 91 A G - 0 0 21 -24,-0.3 2,-3.0 50,-0.2 -1,-0.3 -0.404 63.1 -30.5 95.8 179.8 -45.6 -6.5 19.6 92 92 A P S S+ 0 0 16 0, 0.0 49,-0.2 0, 0.0 -1,-0.1 -0.227 89.2 150.7 -70.0 58.3 -44.9 -3.5 21.9 93 93 A V >> - 0 0 1 -2,-3.0 4,-1.5 -26,-0.1 3,-1.3 0.010 62.2 -49.6 -78.2-172.0 -41.2 -3.4 21.3 94 94 A Y H 3> S+ 0 0 7 1,-0.3 4,-2.9 2,-0.2 5,-0.3 0.713 131.6 51.4 -22.2 -65.6 -38.8 -0.4 21.3 95 95 A G H 3> S+ 0 0 0 -29,-0.3 4,-2.0 1,-0.2 5,-0.3 0.897 112.6 47.3 -48.4 -48.1 -40.7 2.0 19.1 96 96 A K H <> S+ 0 0 44 -3,-1.3 4,-2.1 -5,-0.2 -1,-0.2 0.877 114.6 44.8 -64.1 -42.2 -43.9 1.6 21.2 97 97 A Q H X S+ 0 0 0 -4,-1.5 4,-0.6 2,-0.2 14,-0.4 0.858 113.7 49.8 -71.9 -37.4 -42.2 2.0 24.6 98 98 A W H < S+ 0 0 3 -4,-2.9 13,-1.3 -5,-0.2 14,-1.3 0.898 126.0 24.6 -65.5 -46.2 -40.1 5.0 23.5 99 99 A R H < S+ 0 0 57 -4,-2.0 -2,-0.2 -5,-0.3 -3,-0.2 0.639 136.4 21.5 -96.2 -20.8 -43.1 6.9 22.1 100 100 A A H < - 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