==== 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 METHYLTRANSFERASE 12-JUN-97 1TSL . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS CASEI; . AUTHOR T.J.STOUT,R.M.STROUD . 316 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15928.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 224 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 12.3 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 29.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.5 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 2 0 1 2 0 0 1 1 1 1 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 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 2 1 0 0 1 0 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 0 131 0, 0.0 3,-1.9 0, 0.0 276,-0.0 0.000 360.0 360.0 360.0 166.5 4.3 28.3 -44.8 2 2 A L T 3 + 0 0 28 1,-0.3 4,-0.1 40,-0.2 37,-0.1 0.870 360.0 46.2 -46.2 -55.9 3.2 32.0 -45.0 3 3 A E T >> S+ 0 0 6 1,-0.2 3,-1.8 43,-0.2 4,-1.3 0.436 79.4 106.7 -73.0 0.4 6.5 33.4 -46.6 4 4 A Q H <> + 0 0 65 -3,-1.9 4,-3.1 1,-0.3 5,-0.3 0.870 69.9 63.6 -48.8 -43.4 6.7 30.6 -49.1 5 5 A P H 3> S+ 0 0 32 0, 0.0 4,-0.8 0, 0.0 -1,-0.3 0.814 102.3 51.1 -53.1 -31.1 5.7 32.9 -52.0 6 6 A Y H <> S+ 0 0 0 -3,-1.8 4,-2.0 2,-0.2 3,-0.2 0.916 111.7 44.5 -71.4 -46.8 8.9 35.0 -51.3 7 7 A L H X S+ 0 0 5 -4,-1.3 4,-3.0 1,-0.2 5,-0.3 0.912 109.7 56.5 -63.8 -40.9 11.2 31.9 -51.5 8 8 A D H X S+ 0 0 89 -4,-3.1 4,-1.3 1,-0.2 -1,-0.2 0.791 107.5 50.7 -59.9 -29.3 9.3 30.7 -54.6 9 9 A L H X S+ 0 0 0 -4,-0.8 4,-2.7 -5,-0.3 -1,-0.2 0.919 109.6 48.3 -74.1 -45.7 10.2 34.1 -56.1 10 10 A A H X S+ 0 0 0 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.955 113.2 47.3 -58.3 -51.4 13.9 33.8 -55.2 11 11 A K H X S+ 0 0 88 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.873 112.2 53.5 -58.4 -36.3 14.1 30.3 -56.6 12 12 A K H X>S+ 0 0 64 -4,-1.3 4,-3.6 -5,-0.3 5,-0.6 0.943 106.8 47.6 -65.8 -50.3 12.3 31.5 -59.7 13 13 A V H X5S+ 0 0 0 -4,-2.7 4,-0.9 1,-0.2 -1,-0.2 0.818 113.5 50.5 -63.2 -29.4 14.6 34.4 -60.5 14 14 A L H <5S+ 0 0 44 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.884 119.6 35.7 -73.2 -40.6 17.6 32.1 -60.1 15 15 A D H <5S+ 0 0 129 -4,-2.0 -2,-0.2 -5,-0.2 -3,-0.2 0.900 135.5 18.1 -80.2 -46.3 16.1 29.5 -62.4 16 16 A E H <5S+ 0 0 122 -4,-3.6 -3,-0.2 -5,-0.2 -2,-0.1 0.498 89.9 123.0-106.3 -7.7 14.3 31.6 -65.0 17 17 A G << - 0 0 14 -4,-0.9 2,-0.4 -5,-0.6 14,-0.2 -0.321 52.5-140.8 -63.9 132.9 15.9 35.0 -64.6 18 18 A H E -A 30 0A 120 12,-1.6 12,-1.9 -2,-0.1 2,-0.2 -0.783 29.8-103.5 -92.8 136.5 17.6 36.5 -67.7 19 19 A F E +A 29 0A 113 -2,-0.4 10,-0.2 10,-0.2 -1,-0.1 -0.395 44.6 177.1 -61.3 126.5 20.9 38.4 -67.1 20 20 A K E -A 28 0A 102 8,-2.7 8,-1.3 -2,-0.2 2,-0.1 -0.929 19.3-149.1-138.5 105.8 20.3 42.1 -67.2 21 21 A P - 0 0 100 0, 0.0 2,-0.2 0, 0.0 6,-0.2 -0.490 29.8-173.4 -68.7 150.1 23.1 44.7 -66.5 22 22 A D - 0 0 49 2,-0.6 5,-0.0 4,-0.3 0, 0.0 -0.575 38.7 -63.9-133.8-167.1 21.8 47.9 -64.9 23 23 A R S S+ 0 0 241 -2,-0.2 2,-0.2 2,-0.1 4,-0.1 0.856 113.6 60.3 -47.8 -48.6 22.5 51.4 -63.7 24 24 A T S S- 0 0 40 2,-0.2 -2,-0.6 1,-0.1 291,-0.0 -0.503 97.7-112.7 -81.7 156.8 24.9 50.3 -61.0 25 25 A H S S+ 0 0 165 291,-0.8 2,-0.5 -2,-0.2 -1,-0.1 0.727 96.9 89.5 -62.8 -21.5 28.1 48.4 -62.1 26 26 A T S S- 0 0 28 -5,-0.1 -4,-0.3 1,-0.1 -2,-0.2 -0.676 77.1-138.5 -80.5 123.7 26.7 45.3 -60.4 27 27 A G - 0 0 13 -2,-0.5 235,-1.8 -6,-0.2 236,-0.3 -0.214 18.3-150.3 -75.5 172.4 24.7 43.3 -62.8 28 28 A T E -AB 20 261A 3 -8,-1.3 -8,-2.7 233,-0.2 2,-0.5 -0.830 19.8-130.2-139.6 174.0 21.4 41.5 -62.1 29 29 A Y E +AB 19 260A 66 231,-1.5 231,-2.4 -2,-0.3 2,-0.3 -0.998 44.1 175.2-122.6 122.2 19.0 38.6 -62.9 30 30 A S E -AB 18 259A 2 -12,-1.9 -12,-1.6 -2,-0.5 2,-0.3 -0.932 23.9-169.6-137.1 161.7 15.5 40.0 -63.5 31 31 A I E - B 0 258A 14 227,-2.0 227,-1.5 -2,-0.3 2,-0.4 -0.869 20.7-130.1-137.2 166.9 12.0 39.0 -64.5 32 32 A F E S+ B 0 257A 158 -2,-0.3 225,-0.2 1,-0.2 224,-0.1 -0.992 72.1 16.0-129.0 125.8 9.0 41.1 -65.4 33 33 A G E + 0 0 49 223,-2.3 2,-0.3 -2,-0.4 -1,-0.2 0.877 64.7 154.4 82.6 100.2 5.5 40.6 -63.9 34 34 A H E - B 0 255A 41 221,-0.9 221,-2.8 -3,-0.1 2,-0.4 -0.986 20.5-161.2-152.9 151.5 5.0 38.5 -60.8 35 35 A Q E - B 0 254A 96 -2,-0.3 2,-0.4 219,-0.2 219,-0.2 -0.998 1.6-167.4-141.4 137.9 2.4 38.5 -58.0 36 36 A M E - B 0 253A 4 217,-1.6 217,-2.7 -2,-0.4 2,-0.4 -0.969 8.8-152.8-124.3 146.2 2.5 37.1 -54.5 37 37 A R E - B 0 252A 124 -2,-0.4 2,-0.5 215,-0.2 215,-0.2 -0.971 9.0-172.7-124.6 128.4 -0.4 36.6 -52.3 38 38 A F E - B 0 251A 1 213,-2.1 213,-2.1 -2,-0.4 2,-1.2 -0.985 18.8-143.5-124.1 124.9 -0.2 36.6 -48.5 39 39 A D E > - B 0 250A 62 -2,-0.5 3,-2.7 211,-0.2 4,-0.3 -0.743 10.2-161.4 -88.9 99.4 -3.2 35.7 -46.2 40 40 A L G > S+ 0 0 5 209,-1.4 3,-0.6 -2,-1.2 -1,-0.2 0.572 84.2 72.0 -58.2 -9.2 -2.8 38.1 -43.3 41 41 A S G 3 S+ 0 0 70 208,-0.5 -1,-0.3 1,-0.2 3,-0.1 0.671 91.5 57.6 -80.3 -15.7 -5.1 35.8 -41.3 42 42 A K G < S- 0 0 140 -3,-2.7 237,-0.2 1,-0.4 -1,-0.2 0.494 125.2 -75.8 -90.4 -4.8 -2.3 33.3 -41.0 43 43 A G < - 0 0 10 -3,-0.6 -1,-0.4 -4,-0.3 238,-0.2 -0.629 62.6 -48.4 131.6 168.0 0.1 35.8 -39.5 44 44 A F - 0 0 2 236,-1.3 2,-2.7 -2,-0.2 187,-0.1 -0.652 54.8-125.8 -76.9 119.9 2.3 38.8 -40.2 45 45 A P + 0 0 3 0, 0.0 2,-0.5 0, 0.0 189,-0.1 -0.283 56.8 142.5 -66.1 62.3 4.5 38.0 -43.3 46 46 A L - 0 0 2 -2,-2.7 -43,-0.2 184,-0.1 182,-0.1 -0.893 58.3-102.7-105.8 132.6 7.9 38.7 -41.7 47 47 A L > + 0 0 2 -2,-0.5 5,-0.6 180,-0.2 -1,-0.0 -0.269 34.3 178.6 -58.6 132.1 10.7 36.4 -42.8 48 48 A T T 5S+ 0 0 1 258,-0.1 259,-2.6 229,-0.1 -1,-0.2 0.549 79.7 68.7-104.9 -17.5 11.7 33.7 -40.3 49 49 A T T 5S+ 0 0 0 257,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.340 116.8 21.0 -81.8 7.1 14.4 32.3 -42.7 50 50 A K T 5S- 0 0 15 257,-0.1 2,-1.1 2,-0.1 259,-0.2 -0.901 90.9-108.7-169.7 144.6 16.3 35.5 -42.1 51 51 A K T 5 - 0 0 126 -2,-0.3 -3,-0.1 257,-0.2 258,-0.1 -0.687 33.9-171.4 -90.4 90.9 16.1 38.1 -39.3 52 52 A V < - 0 0 1 -2,-1.1 2,-1.2 -5,-0.6 3,-0.1 -0.677 30.3-119.7 -81.5 125.3 14.5 41.2 -40.7 53 53 A P >> - 0 0 57 0, 0.0 4,-0.9 0, 0.0 3,-0.6 -0.535 26.5-169.5 -68.8 98.1 14.7 44.1 -38.2 54 54 A F H 3> S+ 0 0 18 -2,-1.2 4,-1.8 1,-0.2 3,-0.3 0.836 77.4 72.8 -57.8 -32.1 11.0 44.8 -37.7 55 55 A G H 3> S+ 0 0 40 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.911 94.2 50.5 -49.1 -50.9 11.9 48.0 -35.8 56 56 A L H <> S+ 0 0 48 -3,-0.6 4,-2.3 1,-0.2 5,-0.3 0.885 105.2 57.0 -57.5 -40.9 13.0 49.8 -39.0 57 57 A I H X S+ 0 0 1 -4,-0.9 4,-2.5 -3,-0.3 -1,-0.2 0.923 110.9 44.2 -56.8 -47.3 9.7 48.9 -40.7 58 58 A K H X S+ 0 0 36 -4,-1.8 4,-2.7 1,-0.2 5,-0.4 0.994 111.5 52.0 -57.2 -66.3 7.8 50.6 -37.9 59 59 A S H X S+ 0 0 2 -4,-2.3 4,-0.9 1,-0.2 -1,-0.2 0.767 115.7 41.9 -40.6 -40.6 10.0 53.7 -37.7 60 60 A E H X S+ 0 0 24 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.914 113.5 49.2 -79.6 -45.3 9.7 54.3 -41.5 61 61 A L H X S+ 0 0 3 -4,-2.5 4,-2.6 -5,-0.3 -2,-0.2 0.872 111.4 49.0 -64.1 -39.0 5.9 53.6 -41.9 62 62 A L H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.898 107.8 55.9 -66.7 -36.9 4.9 55.8 -39.0 63 63 A W H <>S+ 0 0 0 -4,-0.9 5,-1.9 -5,-0.4 -2,-0.2 0.939 109.9 47.3 -57.0 -46.4 7.2 58.5 -40.6 64 64 A F H ><5S+ 0 0 9 -4,-2.2 3,-1.8 1,-0.2 -2,-0.2 0.925 109.8 50.6 -61.6 -49.4 5.1 58.0 -43.7 65 65 A L H 3<5S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.792 104.9 58.8 -61.3 -30.2 1.7 58.2 -41.9 66 66 A H T 3<5S- 0 0 61 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.446 111.3-120.6 -80.6 1.8 2.8 61.4 -40.2 67 67 A G T < 5 + 0 0 28 -3,-1.8 -3,-0.2 1,-0.2 2,-0.1 0.749 60.6 159.2 64.2 23.7 3.3 63.1 -43.6 68 68 A D < + 0 0 45 -5,-1.9 79,-0.3 -6,-0.2 -1,-0.2 -0.451 29.1 170.3 -80.9 148.5 6.9 63.5 -42.5 69 69 A T + 0 0 23 78,-0.2 73,-2.8 -2,-0.1 2,-0.6 0.212 48.5 104.7-138.3 5.8 9.7 64.1 -45.0 70 70 A N B > -F 141 0B 30 71,-0.3 3,-1.2 1,-0.1 4,-0.5 -0.853 62.2-147.3-101.0 123.0 12.5 65.0 -42.5 71 71 A I T >> S+ 0 0 0 69,-2.9 4,-2.3 -2,-0.6 3,-0.6 0.722 86.9 85.2 -56.5 -23.1 15.1 62.4 -41.8 72 72 A R H 3> S+ 0 0 56 1,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.882 84.1 56.0 -47.1 -48.0 15.4 63.8 -38.2 73 73 A F H <4 S+ 0 0 32 -3,-1.2 -1,-0.3 1,-0.2 6,-0.2 0.904 109.8 45.6 -52.8 -46.6 12.5 61.6 -37.1 74 74 A L H X4>S+ 0 0 0 -3,-0.6 5,-2.9 -4,-0.5 3,-2.0 0.925 112.1 49.2 -65.8 -44.2 14.3 58.5 -38.3 75 75 A L H ><5S+ 0 0 12 -4,-2.3 3,-1.1 1,-0.3 -1,-0.2 0.819 104.8 61.0 -64.0 -27.8 17.6 59.4 -36.8 76 76 A Q T 3<5S+ 0 0 116 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.283 111.0 40.6 -80.5 7.8 15.7 60.1 -33.6 77 77 A H T < 5S- 0 0 52 -3,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.213 119.3-106.1-136.7 8.7 14.7 56.4 -33.8 78 78 A R T < 5S+ 0 0 200 -3,-1.1 2,-0.5 1,-0.3 -3,-0.2 0.588 76.2 140.0 69.4 16.5 18.1 55.0 -34.9 79 79 A N < + 0 0 0 -5,-2.9 -1,-0.3 -6,-0.2 -2,-0.2 -0.767 23.7 171.8 -91.9 126.4 16.7 54.4 -38.4 80 80 A H + 0 0 104 -2,-0.5 4,-0.4 -3,-0.1 3,-0.3 0.068 36.8 118.5-124.9 27.9 19.2 55.3 -41.1 81 81 A I S S+ 0 0 65 1,-0.2 3,-0.1 2,-0.1 4,-0.1 0.839 85.6 31.2 -64.5 -35.4 17.5 54.1 -44.2 82 82 A W S >> S+ 0 0 28 1,-0.1 4,-1.2 -3,-0.1 3,-1.1 0.503 86.2 106.1-103.4 -4.5 17.3 57.5 -45.9 83 83 A D H >> S+ 0 0 6 -3,-0.3 4,-3.1 1,-0.2 3,-0.7 0.851 76.3 54.8 -39.2 -57.0 20.4 59.2 -44.6 84 84 A E H 3> S+ 0 0 90 -4,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.834 102.5 57.2 -50.7 -40.7 22.4 59.0 -47.8 85 85 A W H <> S+ 0 0 79 -3,-1.1 4,-0.8 2,-0.2 -1,-0.2 0.890 115.3 36.5 -61.2 -39.7 19.7 60.8 -49.8 86 86 A A H XX S+ 0 0 2 -4,-1.2 4,-0.8 -3,-0.7 3,-0.8 0.941 115.9 53.4 -77.3 -48.8 19.9 63.8 -47.6 87 87 A F H >X S+ 0 0 0 -4,-3.1 4,-2.1 1,-0.2 3,-0.9 0.845 100.9 62.9 -53.2 -39.0 23.6 63.6 -47.0 88 88 A E H 3X S+ 0 0 65 -4,-2.6 4,-0.8 1,-0.3 -1,-0.2 0.902 103.1 47.3 -55.5 -43.5 24.2 63.6 -50.8 89 89 A K H < S- 0 0 26 -4,-1.0 2,-2.6 1,-0.1 3,-2.1 -0.405 85.4-116.6 -66.1 132.9 25.7 72.4 -51.3 94 94 A D T 3 S+ 0 0 158 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.427 106.9 64.4 -69.9 75.1 28.2 75.3 -51.3 95 95 A E T 3 S+ 0 0 85 -2,-2.6 2,-0.3 -5,-0.3 -1,-0.3 0.193 77.7 92.8-164.1 -28.7 28.3 75.3 -47.5 96 96 A Y < - 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