==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METHYLTRANSFERASE 23-OCT-97 1AXW . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR T.J.STOUT,C.R.SAGE,R.M.STROUD . 530 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20237.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 365 68.9 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 . 51 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 10.4 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 . 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 3 1 0 0 2 0 4 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 4 2 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 M > 0 0 8 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 151.5 23.5 20.8 49.7 2 2 A K H > + 0 0 134 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.900 360.0 44.0 -53.8 -49.7 24.5 24.2 50.9 3 3 A Q H > S+ 0 0 58 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.857 114.9 50.2 -65.2 -38.8 25.5 25.6 47.4 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.940 111.0 47.1 -65.4 -49.6 22.4 24.0 45.8 5 5 A L H X S+ 0 0 20 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.831 110.6 53.5 -63.9 -31.5 19.9 25.5 48.3 6 6 A E H X S+ 0 0 101 -4,-1.8 4,-2.2 -5,-0.3 -1,-0.2 0.881 106.4 52.9 -71.2 -35.2 21.6 28.9 48.0 7 7 A L H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.927 108.5 50.0 -64.0 -45.4 21.1 28.8 44.3 8 8 A M H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.949 111.4 48.1 -57.6 -50.2 17.4 28.0 44.7 9 9 A Q H X S+ 0 0 77 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.875 110.5 52.5 -58.8 -38.9 17.0 30.9 47.1 10 10 A K H X S+ 0 0 53 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.899 107.1 51.2 -64.8 -42.2 18.9 33.2 44.7 11 11 A V H X S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.912 114.4 44.8 -61.5 -40.0 16.5 32.3 41.8 12 12 A L H < S+ 0 0 33 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.813 115.1 48.7 -73.0 -32.5 13.6 33.1 44.1 13 13 A D H < S+ 0 0 111 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.859 131.9 9.8 -78.9 -38.4 15.2 36.3 45.3 14 14 A E H < S+ 0 0 130 -4,-2.7 2,-0.2 -5,-0.1 -2,-0.2 0.149 91.9 125.4-133.3 27.3 16.2 37.9 42.0 15 15 A G < - 0 0 20 -4,-1.3 2,-0.3 -5,-0.2 14,-0.2 -0.579 48.5-139.0 -87.9 147.0 14.7 35.8 39.3 16 16 A T E -A 28 0A 37 12,-2.7 12,-2.7 -2,-0.2 2,-0.4 -0.749 24.5-106.6-102.6 150.7 12.5 37.3 36.6 17 17 A Q E +A 27 0A 173 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.664 45.8 176.5 -78.5 125.8 9.2 35.8 35.3 18 18 A K E -A 26 0A 11 8,-2.5 8,-2.8 -2,-0.4 2,-0.2 -0.973 27.7-133.3-132.8 144.9 9.8 34.3 31.8 19 19 A N - 0 0 119 -2,-0.3 2,-0.3 6,-0.2 3,-0.0 -0.599 35.3-163.3 -86.0 157.8 7.5 32.4 29.4 20 20 A D > - 0 0 17 -2,-0.2 3,-1.9 1,-0.1 370,-0.1 -0.919 34.8 -90.0-143.5 173.4 9.2 29.4 27.8 21 21 A R T 3 S+ 0 0 121 -2,-0.3 -1,-0.1 1,-0.3 369,-0.1 0.829 122.4 51.3 -45.2 -47.8 9.2 26.7 25.1 22 22 A T T 3 S- 0 0 33 241,-0.1 -1,-0.3 1,-0.1 242,-0.1 0.696 107.3-126.4 -68.7 -19.8 7.1 24.3 27.2 23 23 A G S < S+ 0 0 66 -3,-1.9 -2,-0.1 240,-0.1 -1,-0.1 0.665 80.2 111.4 80.0 17.7 4.5 27.0 27.8 24 24 A T S S- 0 0 47 239,-0.0 2,-0.1 1,-0.0 -5,-0.1 0.919 73.5-122.8 -86.5 -52.3 4.8 26.4 31.6 25 25 A G - 0 0 13 185,-0.1 185,-2.7 184,-0.0 186,-0.3 -0.021 24.6-147.8 111.3 138.7 6.5 29.6 32.8 26 26 A T E -AB 18 209A 9 -8,-2.8 -8,-2.5 183,-0.3 2,-0.5 -0.922 18.4-132.2-138.2 161.9 9.7 30.0 34.8 27 27 A L E -AB 17 208A 31 181,-2.4 181,-2.2 -2,-0.3 2,-0.4 -0.974 47.7-170.8-107.8 126.0 11.4 32.2 37.4 28 28 A S E +AB 16 207A 1 -12,-2.7 -12,-2.7 -2,-0.5 2,-0.3 -0.954 31.5 179.8-138.6 147.1 14.9 32.8 35.9 29 29 A I E - B 0 206A 13 177,-2.3 177,-1.9 -2,-0.4 2,-0.5 -0.869 25.0-134.9-125.7 159.7 18.4 34.2 36.5 30 30 A F E + B 0 205A 11 -2,-0.3 175,-0.2 1,-0.2 174,-0.2 -0.979 68.7 10.8-124.2 121.2 21.2 34.3 34.0 31 31 A G E + 0 0 0 173,-2.3 2,-0.3 -2,-0.5 -1,-0.2 0.669 61.6 160.0 84.1 116.9 24.7 33.3 34.9 32 32 A H E - B 0 203A 28 171,-1.0 171,-2.3 -3,-0.1 2,-0.3 -0.956 15.8-163.9-161.0 153.8 25.7 31.6 38.1 33 33 A Q E + B 0 202A 41 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.992 8.6 174.7-147.2 139.4 28.7 29.6 39.2 34 34 A M E - B 0 201A 14 167,-2.0 167,-3.2 -2,-0.3 2,-0.4 -0.991 17.6-140.7-146.3 147.6 29.3 27.3 42.2 35 35 A R E - B 0 200A 85 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.888 6.6-164.2-115.7 140.2 32.2 25.0 43.2 36 36 A F E - B 0 199A 7 163,-2.4 163,-2.6 -2,-0.4 2,-1.0 -0.983 14.9-145.2-123.3 117.1 32.1 21.5 44.8 37 37 A N E > - B 0 198A 67 -2,-0.5 3,-2.2 161,-0.2 4,-0.4 -0.751 10.6-158.8 -82.6 104.5 35.3 20.2 46.5 38 38 A L G > S+ 0 0 7 159,-1.9 3,-0.7 -2,-1.0 -1,-0.2 0.690 86.9 67.4 -58.3 -20.0 35.0 16.5 45.7 39 39 A Q G 3 S+ 0 0 107 158,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.727 92.2 62.7 -73.8 -20.0 37.3 15.6 48.6 40 40 A D G < S- 0 0 106 -3,-2.2 -1,-0.2 1,-0.3 2,-0.2 0.691 123.7 -67.8 -77.4 -20.5 34.6 16.8 51.0 41 41 A G < - 0 0 8 -3,-0.7 -1,-0.3 -4,-0.4 188,-0.2 -0.751 63.3 -58.0 148.4 167.2 32.2 14.1 49.8 42 42 A F - 0 0 3 186,-2.6 2,-2.4 -2,-0.2 137,-0.1 -0.645 52.0-126.6 -77.6 122.2 30.1 13.0 46.8 43 43 A P + 0 0 2 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.346 54.2 144.7 -72.0 67.3 27.7 15.9 45.9 44 44 A L - 0 0 0 -2,-2.4 132,-0.1 134,-0.1 -2,-0.0 -0.931 57.7-107.2-106.7 121.2 24.4 14.0 45.9 45 45 A V - 0 0 0 -2,-0.6 5,-0.4 130,-0.2 3,-0.1 -0.173 34.6-178.3 -49.1 130.9 21.5 16.1 47.2 46 46 A T + 0 0 1 179,-0.1 209,-3.1 3,-0.1 -1,-0.1 0.558 67.9 80.0-108.6 -15.3 20.3 15.1 50.7 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.462 111.7 18.0 -72.7 1.2 17.4 17.5 51.2 48 48 A K S S- 0 0 12 207,-0.1 2,-0.4 -3,-0.1 209,-0.3 -0.916 98.8 -93.5-164.0 145.1 15.4 15.1 49.1 49 49 A R - 0 0 141 206,-0.4 2,-0.3 -2,-0.3 209,-0.2 -0.520 40.4-156.3 -70.5 125.1 16.0 11.4 48.2 50 50 A C - 0 0 13 -5,-0.4 2,-1.2 -2,-0.4 -6,-0.0 -0.793 16.6-128.3-105.0 145.9 17.8 11.0 44.9 51 51 A H >> + 0 0 96 -2,-0.3 3,-1.0 1,-0.2 4,-1.0 -0.694 25.9 179.2 -93.2 86.9 17.7 7.9 42.6 52 52 A L H 3> S+ 0 0 27 -2,-1.2 4,-2.6 1,-0.2 5,-0.2 0.778 72.3 70.7 -59.7 -29.7 21.4 7.1 42.0 53 53 A R H 3> S+ 0 0 160 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.873 100.8 45.7 -55.8 -41.1 20.6 4.1 39.8 54 54 A S H <> S+ 0 0 5 -3,-1.0 4,-1.8 2,-0.2 -1,-0.2 0.863 111.3 52.8 -71.7 -36.4 19.3 6.3 37.0 55 55 A I H X S+ 0 0 1 -4,-1.0 4,-1.8 2,-0.2 -2,-0.2 0.941 111.5 44.9 -65.3 -48.9 22.2 8.7 37.2 56 56 A I H X S+ 0 0 7 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.946 113.7 49.1 -61.7 -50.3 24.8 5.9 36.9 57 57 A H H X S+ 0 0 17 -4,-1.9 4,-1.9 -5,-0.2 -1,-0.2 0.835 108.3 52.9 -60.8 -36.0 23.1 4.1 34.1 58 58 A E H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.923 110.5 49.0 -66.6 -40.1 22.6 7.3 32.0 59 59 A L H X S+ 0 0 2 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.920 110.5 47.8 -65.4 -45.2 26.4 8.0 32.4 60 60 A L H X S+ 0 0 12 -4,-2.4 4,-1.1 1,-0.2 -1,-0.2 0.890 111.9 52.9 -63.2 -34.2 27.4 4.5 31.3 61 61 A W H X>S+ 0 0 1 -4,-1.9 5,-1.6 -5,-0.2 4,-0.7 0.887 108.2 49.8 -66.7 -41.3 25.0 4.9 28.4 62 62 A F H ><5S+ 0 0 0 -4,-2.2 3,-1.1 1,-0.2 -2,-0.2 0.929 109.5 51.2 -62.1 -48.3 26.6 8.2 27.4 63 63 A L H 3<5S+ 0 0 4 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.694 102.7 59.8 -63.5 -23.5 30.1 6.7 27.5 64 64 A Q H 3<5S- 0 0 98 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.694 112.3-119.2 -76.8 -21.6 29.0 3.8 25.2 65 65 A G T <<5 + 0 0 26 -3,-1.1 2,-0.2 -4,-0.7 -3,-0.2 0.602 62.3 152.5 89.2 16.9 28.1 6.3 22.5 66 66 A D < + 0 0 45 -5,-1.6 29,-0.4 29,-0.1 -1,-0.3 -0.500 28.4 171.8 -85.1 144.5 24.5 5.1 22.7 67 67 A T + 0 0 27 -2,-0.2 23,-1.7 28,-0.1 2,-0.4 0.140 54.5 92.5-133.4 11.7 21.5 7.3 21.8 68 68 A N B > S-F 89 0B 40 21,-0.2 3,-0.6 22,-0.1 4,-0.3 -0.927 71.2-137.3-109.5 137.9 18.7 4.7 21.8 69 69 A I T 3> S+ 0 0 13 19,-2.1 4,-2.8 -2,-0.4 8,-0.2 0.441 80.2 98.8 -75.4 0.0 16.8 4.2 25.1 70 70 A A H 3> S+ 0 0 48 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.938 84.0 49.1 -51.6 -50.7 16.7 0.4 24.9 71 71 A Y H <> S+ 0 0 39 -3,-0.6 4,-0.5 1,-0.2 -1,-0.2 0.889 111.8 49.0 -55.8 -45.7 19.7 0.1 27.3 72 72 A L H >4>S+ 0 0 0 -4,-0.3 5,-2.9 1,-0.2 3,-0.9 0.911 110.4 52.8 -62.4 -40.1 18.0 2.4 29.7 73 73 A H H ><5S+ 0 0 83 -4,-2.8 3,-1.9 1,-0.3 -2,-0.2 0.893 103.5 52.9 -65.0 -42.8 14.8 0.4 29.5 74 74 A E H 3<5S+ 0 0 149 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.598 113.0 47.7 -71.1 -7.3 16.3 -3.0 30.2 75 75 A N T <<5S- 0 0 56 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.078 120.2-111.1-116.2 19.3 17.8 -1.3 33.4 76 76 A N T < 5 + 0 0 140 -3,-1.9 2,-0.6 1,-0.2 -3,-0.2 0.811 68.6 142.3 54.5 39.4 14.4 0.3 34.3 77 77 A V < + 0 0 2 -5,-2.9 -1,-0.2 -8,-0.2 -2,-0.2 -0.950 17.8 168.0-110.9 121.5 15.4 3.9 33.6 78 78 A T > + 0 0 82 -2,-0.6 3,-1.5 1,-0.1 4,-0.3 0.280 39.2 112.9-117.4 13.2 12.7 6.0 32.1 79 79 A I T 3 S+ 0 0 16 1,-0.3 3,-0.1 2,-0.1 -1,-0.1 0.672 84.3 43.9 -60.8 -19.3 14.0 9.6 32.4 80 80 A W T >> S+ 0 0 6 -3,-0.1 3,-1.2 1,-0.1 4,-0.8 0.420 81.1 103.0-107.8 3.4 14.3 9.9 28.6 81 81 A D G X4 S+ 0 0 53 -3,-1.5 3,-0.6 1,-0.2 -2,-0.1 0.818 71.6 61.4 -56.4 -38.5 11.0 8.4 27.5 82 82 A E G 34 S+ 0 0 91 -4,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.709 109.1 40.8 -65.4 -21.1 9.2 11.6 26.7 83 83 A W G <4 S+ 0 0 32 -3,-1.2 -1,-0.2 5,-0.1 -2,-0.2 0.566 92.0 98.9-105.4 -9.6 11.6 12.7 23.9 84 84 A A << - 0 0 24 -4,-0.8 6,-0.2 -3,-0.6 5,-0.1 -0.432 65.7-127.1 -79.9 151.5 12.3 9.4 22.1 85 85 A D > - 0 0 64 4,-2.1 3,-2.1 -2,-0.1 -1,-0.1 -0.125 42.5 -75.1 -84.6-170.0 10.6 8.4 18.9 86 86 A E T 3 S+ 0 0 177 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.773 134.8 46.1 -57.1 -32.1 8.8 5.2 17.9 87 87 A N T 3 S- 0 0 110 2,-0.1 -1,-0.3 -18,-0.0 3,-0.1 0.352 119.9-107.9 -94.1 3.0 12.1 3.4 17.6 88 88 A G S < S+ 0 0 9 -3,-2.1 -19,-2.1 1,-0.3 2,-0.2 0.492 71.6 145.2 83.4 4.7 13.4 4.7 20.9 89 89 A D B -F 68 0B 64 -21,-0.2 -4,-2.1 1,-0.1 -1,-0.3 -0.502 34.8-174.7 -80.0 144.2 15.9 7.0 19.1 90 90 A L - 0 0 2 -23,-1.7 52,-2.5 1,-0.4 53,-0.4 0.372 44.5-120.0-113.6 -2.2 16.8 10.4 20.4 91 91 A G - 0 0 23 -24,-0.3 2,-2.6 50,-0.2 -1,-0.4 -0.299 62.6 -27.8 87.0-177.2 19.0 11.4 17.5 92 92 A P S S+ 0 0 14 0, 0.0 49,-0.1 0, 0.0 -1,-0.1 -0.292 90.9 147.0 -72.0 62.9 22.7 12.3 17.6 93 93 A V >> - 0 0 2 -2,-2.6 4,-1.7 47,-0.1 3,-1.0 0.038 62.9 -43.6 -84.6-166.8 22.7 13.6 21.2 94 94 A Y H 3> S+ 0 0 6 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.732 131.2 50.9 -24.0 -65.9 25.3 13.5 24.1 95 95 A G H 3> S+ 0 0 0 -29,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.869 113.4 44.2 -47.7 -50.7 26.5 9.9 23.6 96 96 A K H <> S+ 0 0 48 -3,-1.0 4,-2.8 -5,-0.2 -1,-0.2 0.900 114.8 48.0 -65.0 -43.9 27.2 10.3 19.8 97 97 A Q H X S+ 0 0 0 -4,-1.7 4,-0.6 2,-0.2 14,-0.4 0.879 112.0 50.6 -66.3 -38.0 28.8 13.7 20.1 98 98 A W H < S+ 0 0 1 -4,-2.8 13,-1.5 -5,-0.3 14,-1.3 0.926 124.8 25.8 -64.7 -46.0 31.1 12.5 23.0 99 99 A R H < S+ 0 0 60 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.662 137.4 18.6 -95.2 -18.6 32.3 9.4 21.2 100 100 A A H < + 0 0 25 -4,-2.8 10,-0.2 -5,-0.2 -2,-0.2 -0.249 61.8 178.8-155.8 63.4 31.9 10.3 17.5 101 101 A W E < -G 109 0C 2 8,-2.3 8,-2.6 -4,-0.6 2,-0.4 -0.478 34.8-125.9 -66.1 121.4 31.6 14.0 16.6 102 102 A P E -G 108 0C 11 0, 0.0 6,-0.2 0, 0.0 299,-0.2 -0.608 20.7-154.5 -78.6 128.1 31.3 14.0 12.8 103 103 A T > - 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