==== 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 20-AUG-98 1BQ2 . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.L.REYES,C.R.SAGE,E.E.RUTENBER,J.S.FINER-MOORE,R.M.STROUD . 264 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13086.0 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 . 40 15.2 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 . 25 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 62 23.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.3 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 1 0 1 1 0 0 0 1 1 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 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 6 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 149.3 33.2 87.5 49.6 2 2 A K H > + 0 0 133 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.970 360.0 47.0 -69.7 -55.4 33.5 90.0 52.6 3 3 A Q H > S+ 0 0 60 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.863 117.3 47.8 -52.5 -38.9 33.5 87.6 55.7 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 3,-0.4 0.959 110.1 47.8 -69.3 -55.4 36.1 85.6 53.8 5 5 A L H X S+ 0 0 23 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.843 108.7 57.7 -57.2 -32.4 38.4 88.5 52.7 6 6 A E H X S+ 0 0 111 -4,-2.5 4,-2.0 -5,-0.2 -1,-0.2 0.944 107.6 46.8 -60.7 -43.8 38.2 89.7 56.4 7 7 A L H X S+ 0 0 0 -4,-1.4 4,-2.6 -3,-0.4 5,-0.2 0.929 108.5 55.1 -62.7 -47.9 39.6 86.3 57.5 8 8 A M H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.962 109.4 47.1 -52.0 -50.6 42.4 86.4 54.8 9 9 A Q H X S+ 0 0 76 -4,-2.4 4,-3.1 1,-0.2 5,-0.3 0.918 110.2 54.6 -58.3 -38.0 43.5 89.7 56.2 10 10 A K H X>S+ 0 0 57 -4,-2.0 4,-3.2 2,-0.2 5,-0.7 0.895 105.0 49.9 -64.0 -44.4 43.4 88.3 59.7 11 11 A V H X5S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.955 115.0 47.5 -64.6 -40.4 45.6 85.3 59.0 12 12 A L H <5S+ 0 0 34 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.929 120.1 36.1 -62.9 -45.9 48.1 87.9 57.4 13 13 A D H <5S+ 0 0 114 -4,-3.1 -2,-0.2 -5,-0.2 -1,-0.2 0.819 134.9 20.7 -78.0 -34.9 47.9 90.4 60.3 14 14 A E H <5S+ 0 0 121 -4,-3.2 -3,-0.2 -5,-0.3 -2,-0.2 0.589 90.9 118.3-109.0 -15.6 47.6 88.0 63.2 15 15 A G << - 0 0 15 -4,-2.1 14,-0.2 -5,-0.7 2,-0.2 -0.266 51.7-141.3 -65.7 138.3 49.0 84.6 62.0 16 16 A T E -A 28 0A 99 12,-2.4 12,-3.1 1,-0.1 2,-0.2 -0.580 28.3-102.8 -89.5 154.4 52.0 83.0 63.6 17 17 A Q E +A 27 0A 176 10,-0.2 2,-0.3 -2,-0.2 10,-0.2 -0.602 54.6 159.3 -70.2 137.0 54.6 81.2 61.6 18 18 A K E -A 26 0A 107 8,-1.8 8,-2.5 -2,-0.2 2,-0.2 -0.970 32.5-110.1-154.9 159.9 54.1 77.4 62.0 19 19 A N E -A 25 0A 116 -2,-0.3 6,-0.2 6,-0.2 2,-0.2 -0.688 14.7-127.6-107.9 157.1 55.1 74.4 59.9 20 20 A D > - 0 0 31 4,-2.2 3,-2.1 -2,-0.2 2,-0.4 -0.509 60.4 -64.6 -85.0 160.5 53.4 71.8 57.7 21 21 A R T 3 S- 0 0 176 1,-0.3 3,-0.2 -2,-0.2 -1,-0.1 -0.316 113.1 -37.4 -61.3 99.5 53.9 68.0 58.2 22 22 A T T 3 S+ 0 0 156 -2,-0.4 -1,-0.3 1,-0.2 2,-0.1 0.759 135.0 63.2 44.1 50.1 57.5 68.0 57.4 23 23 A G S < S+ 0 0 42 -3,-2.1 -1,-0.2 1,-0.3 241,-0.0 -0.145 80.8 14.2-147.9-124.9 57.0 70.6 54.6 24 24 A T - 0 0 32 -3,-0.2 -4,-2.2 -5,-0.1 -1,-0.3 -0.221 63.8-109.9 -74.7 155.7 55.9 74.2 53.9 25 25 A G E -A 19 0A 20 -6,-0.2 185,-2.6 -8,-0.0 186,-0.3 -0.513 33.0-166.7 -84.9 157.8 55.5 77.1 56.3 26 26 A T E -AB 18 209A 12 -8,-2.5 -8,-1.8 183,-0.3 2,-0.6 -0.894 27.2-127.6-139.5 159.6 52.1 78.6 57.2 27 27 A L E -AB 17 208A 34 181,-1.8 181,-1.3 -2,-0.3 2,-0.4 -0.991 43.7-165.6-108.5 114.7 50.7 81.6 58.9 28 28 A S E +AB 16 207A 14 -12,-3.1 -12,-2.4 -2,-0.6 2,-0.3 -0.904 24.9 174.1-119.5 128.7 48.4 80.1 61.4 29 29 A I E - B 0 206A 16 177,-2.2 177,-1.8 -2,-0.4 2,-0.5 -0.891 25.7-136.5-118.5 158.8 45.6 81.4 63.6 30 30 A F E + B 0 205A 163 -2,-0.3 175,-0.2 175,-0.2 174,-0.2 -0.950 65.1 7.2-123.7 118.8 43.5 79.0 65.8 31 31 A G E + 0 0 41 173,-2.5 2,-0.3 -2,-0.5 -1,-0.2 0.698 62.9 162.7 87.8 113.6 39.7 79.2 66.1 32 32 A H E - B 0 203A 37 171,-1.2 171,-2.1 -3,-0.1 2,-0.4 -0.977 18.2-157.3-157.6 146.9 37.6 81.5 64.0 33 33 A Q E + B 0 202A 104 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.997 9.0 179.5-136.4 137.9 33.8 81.7 63.1 34 34 A M E - B 0 201A 11 167,-2.2 167,-2.3 -2,-0.4 2,-0.4 -0.923 15.2-147.3-127.8 156.8 32.0 83.3 60.1 35 35 A R E - B 0 200A 124 -2,-0.3 2,-0.4 165,-0.2 165,-0.2 -0.939 7.7-167.2-127.2 145.9 28.3 83.3 59.5 36 36 A F E - B 0 199A 3 163,-2.1 163,-2.4 -2,-0.4 2,-0.9 -0.981 15.3-147.4-132.4 116.6 26.6 83.3 56.1 37 37 A N E > - B 0 198A 49 -2,-0.4 3,-1.3 161,-0.2 161,-0.2 -0.818 12.4-158.0 -82.4 116.4 22.9 84.0 55.9 38 38 A L G > S+ 0 0 6 159,-2.3 3,-1.3 -2,-0.9 -1,-0.2 0.709 86.2 70.1 -71.5 -16.3 22.1 81.8 53.0 39 39 A Q G 3 S+ 0 0 74 158,-0.7 -1,-0.3 1,-0.2 3,-0.1 0.837 90.5 63.5 -66.7 -27.7 18.9 83.8 52.3 40 40 A D G < S- 0 0 122 -3,-1.3 187,-0.3 1,-0.3 -1,-0.2 0.358 125.1 -66.8 -77.4 6.0 21.3 86.7 51.1 41 41 A G < - 0 0 16 -3,-1.3 -1,-0.3 185,-0.1 188,-0.2 -0.455 65.2 -60.9 124.7 158.6 22.7 84.6 48.2 42 42 A F - 0 0 3 186,-2.4 2,-2.1 -2,-0.2 137,-0.1 -0.614 50.0-123.4 -76.7 133.7 24.8 81.5 47.7 43 43 A P + 0 0 1 0, 0.0 2,-0.6 0, 0.0 136,-0.2 -0.261 55.1 145.0 -78.1 52.9 28.3 81.9 49.3 44 44 A L - 0 0 0 -2,-2.1 132,-0.1 184,-0.1 -2,-0.0 -0.853 57.9-109.3 -93.6 127.1 30.5 81.2 46.2 45 45 A V > - 0 0 1 -2,-0.6 5,-0.5 1,-0.1 -1,-0.0 -0.229 30.6-173.2 -50.3 131.4 33.6 83.4 46.3 46 46 A T T 5S+ 0 0 1 179,-0.1 209,-3.2 3,-0.1 -1,-0.1 0.475 73.5 75.7-106.9 -8.3 33.5 86.1 43.6 47 47 A T T 5S+ 0 0 0 207,-0.2 2,-0.3 1,-0.2 175,-0.1 0.537 110.8 20.0 -83.5 -10.7 37.1 87.3 44.1 48 48 A K T 5S- 0 0 15 207,-0.1 2,-0.6 209,-0.0 209,-0.3 -0.940 97.9-105.7-147.9 143.7 38.6 84.3 42.3 49 49 A R T 5 - 0 0 117 207,-0.5 2,-0.3 -2,-0.3 209,-0.3 -0.685 38.8-165.1 -72.0 117.6 36.4 82.3 39.9 50 50 A C < - 0 0 18 -2,-0.6 2,-0.7 -5,-0.5 -6,-0.0 -0.827 14.4-133.8-101.1 147.6 35.5 79.0 41.6 51 51 A H >> - 0 0 131 -2,-0.3 4,-0.7 1,-0.1 3,-0.6 -0.885 12.4-165.6-107.0 114.7 34.1 76.1 39.6 52 52 A L H 3> S+ 0 0 15 -2,-0.7 4,-2.4 1,-0.2 5,-0.2 0.723 71.9 80.4 -68.0 -23.9 31.1 74.4 41.2 53 53 A R H 3> S+ 0 0 94 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.855 94.1 47.4 -61.0 -36.7 31.0 71.2 39.0 54 54 A S H <> S+ 0 0 25 -3,-0.6 4,-1.6 2,-0.2 -1,-0.2 0.943 111.9 52.9 -63.7 -44.7 33.8 69.4 41.0 55 55 A I H X S+ 0 0 1 -4,-0.7 4,-2.4 2,-0.2 -2,-0.2 0.907 111.0 45.7 -54.0 -48.1 32.0 70.5 44.2 56 56 A I H X S+ 0 0 7 -4,-2.4 4,-2.5 1,-0.2 5,-0.3 0.970 112.1 49.0 -66.2 -53.3 28.7 69.0 43.1 57 57 A H H X S+ 0 0 14 -4,-2.2 4,-0.9 1,-0.2 -1,-0.2 0.724 111.8 51.7 -58.2 -24.6 30.1 65.7 41.8 58 58 A E H X S+ 0 0 14 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.936 108.9 47.9 -77.4 -48.2 31.9 65.3 45.1 59 59 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.940 111.5 49.6 -60.4 -47.3 28.9 65.9 47.3 60 60 A L H X S+ 0 0 14 -4,-2.5 4,-0.8 1,-0.2 -1,-0.2 0.878 110.2 52.8 -63.1 -31.2 26.7 63.4 45.4 61 61 A W H ><>S+ 0 0 2 -4,-0.9 5,-1.4 -5,-0.3 3,-1.1 0.962 108.2 50.5 -64.8 -46.4 29.6 60.9 45.6 62 62 A F H ><5S+ 0 0 3 -4,-2.4 3,-2.7 1,-0.3 4,-0.2 0.949 106.8 54.2 -53.6 -54.8 29.7 61.4 49.5 63 63 A L H 3<5S+ 0 0 1 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.663 99.4 62.8 -61.6 -15.1 25.9 60.8 49.8 64 64 A Q T <<5S- 0 0 104 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.471 112.0-119.3 -85.2 1.4 26.2 57.5 48.0 65 65 A G T < 5 + 0 0 26 -3,-2.7 2,-0.3 1,-0.3 -3,-0.2 0.627 64.8 152.9 70.3 19.7 28.5 56.2 50.8 66 66 A D < + 0 0 58 -5,-1.4 29,-0.4 -4,-0.2 -1,-0.3 -0.583 30.4 168.6 -96.9 143.5 31.0 55.8 48.2 67 67 A T + 0 0 26 -2,-0.3 23,-1.4 28,-0.2 2,-0.4 0.206 50.2 94.7-134.1 2.6 34.7 55.9 48.8 68 68 A N B > S-F 89 0B 42 21,-0.2 3,-0.5 22,-0.1 4,-0.3 -0.844 73.2-130.0-102.2 147.4 36.1 54.7 45.5 69 69 A I T 3> S+ 0 0 10 19,-2.3 4,-2.5 -2,-0.4 5,-0.2 0.475 82.6 99.4 -70.6 -3.5 37.2 57.3 42.9 70 70 A A H 3> S+ 0 0 39 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.907 79.1 50.3 -53.8 -50.8 35.3 55.5 40.0 71 71 A Y H <4 S+ 0 0 62 -3,-0.5 4,-0.5 2,-0.2 -1,-0.2 0.907 113.1 46.9 -50.7 -46.6 32.2 57.8 40.0 72 72 A L H >4>S+ 0 0 0 -4,-0.3 5,-2.7 1,-0.2 3,-1.6 0.952 111.9 51.0 -67.2 -43.0 34.4 60.9 39.9 73 73 A H H ><5S+ 0 0 85 -4,-2.5 3,-1.9 1,-0.3 -1,-0.2 0.878 100.6 60.1 -63.1 -38.5 36.5 59.5 37.2 74 74 A E T 3<5S+ 0 0 144 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.628 114.6 39.9 -62.8 -13.5 33.5 58.6 35.0 75 75 A N T < 5S- 0 0 49 -3,-1.6 -1,-0.3 -4,-0.5 -2,-0.2 -0.029 119.1-107.5-125.0 27.2 32.8 62.4 35.1 76 76 A N T < 5 + 0 0 131 -3,-1.9 2,-0.6 1,-0.2 -3,-0.2 0.603 66.7 148.7 59.5 18.6 36.3 63.6 34.8 77 77 A V < + 0 0 1 -5,-2.7 3,-0.2 -6,-0.2 -1,-0.2 -0.690 16.5 173.1 -88.5 122.2 36.6 64.8 38.4 78 78 A T > + 0 0 88 -2,-0.6 3,-0.9 1,-0.2 4,-0.4 0.258 39.8 110.0-118.7 22.2 40.2 64.5 39.5 79 79 A I T 3 S+ 0 0 65 1,-0.2 -1,-0.2 2,-0.1 4,-0.1 0.511 83.8 41.9 -82.5 -7.4 40.3 66.1 43.0 80 80 A W T >> S+ 0 0 19 -3,-0.2 4,-1.7 2,-0.1 3,-0.6 0.316 83.7 98.9-115.8 8.5 40.8 62.9 45.0 81 81 A D T <4 S+ 0 0 62 -3,-0.9 -2,-0.1 1,-0.2 3,-0.1 0.914 76.0 61.9 -59.9 -42.4 43.4 61.2 42.7 82 82 A E T 34 S+ 0 0 154 -4,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.848 110.4 38.6 -46.4 -44.4 46.2 62.4 44.8 83 83 A W T <4 S+ 0 0 90 -3,-0.6 -1,-0.2 -4,-0.1 -2,-0.2 0.779 95.9 98.1 -86.4 -28.6 45.0 60.4 47.8 84 84 A A < - 0 0 24 -4,-1.7 6,-0.2 -3,-0.1 2,-0.2 -0.123 63.6-134.4 -64.8 151.8 43.8 57.3 46.1 85 85 A D > - 0 0 65 4,-2.0 3,-2.7 1,-0.0 -1,-0.1 -0.482 46.3 -76.0 -89.1 179.5 45.7 54.0 45.8 86 86 A E T 3 S+ 0 0 170 1,-0.3 -2,-0.1 -2,-0.2 -1,-0.0 0.707 133.7 48.5 -39.3 -40.0 46.0 51.9 42.6 87 87 A N T 3 S- 0 0 107 2,-0.1 -1,-0.3 -18,-0.0 3,-0.1 0.502 118.7-108.9 -88.8 -4.4 42.5 50.6 43.0 88 88 A G < + 0 0 7 -3,-2.7 -19,-2.3 1,-0.3 2,-0.3 0.549 69.3 147.6 87.6 10.3 41.0 54.0 43.5 89 89 A D B -F 68 0B 69 -21,-0.2 -4,-2.0 1,-0.1 -1,-0.3 -0.646 30.8-177.8 -87.6 134.1 40.3 53.4 47.2 90 90 A L - 0 0 3 -23,-1.4 52,-2.3 1,-0.4 53,-0.3 0.265 43.9-120.2-101.2 0.5 40.5 56.2 49.6 91 91 A G - 0 0 22 50,-0.2 2,-2.7 -24,-0.2 -1,-0.4 -0.250 62.0 -32.4 79.2-176.6 39.8 54.1 52.6 92 92 A P S S+ 0 0 14 0, 0.0 49,-0.2 0, 0.0 -1,-0.1 -0.286 90.5 145.5 -72.7 58.1 36.8 54.7 55.0 93 93 A V >> - 0 0 4 -2,-2.7 4,-2.0 47,-0.1 3,-0.5 0.135 64.7 -42.6 -79.3-155.4 36.7 58.5 54.5 94 94 A Y H 3> S+ 0 0 7 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.788 131.4 49.4 -41.6 -61.3 33.6 60.8 54.4 95 95 A G H 3> S+ 0 0 0 -29,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.895 114.0 46.9 -51.4 -47.8 31.1 58.8 52.2 96 96 A K H <> S+ 0 0 52 -3,-0.5 4,-2.0 -5,-0.2 -1,-0.2 0.952 115.9 44.9 -62.7 -45.8 31.6 55.6 54.3 97 97 A Q H < S+ 0 0 0 -4,-2.0 4,-0.4 2,-0.2 14,-0.3 0.824 112.9 50.5 -68.1 -31.8 31.3 57.5 57.6 98 98 A W H < S+ 0 0 0 -4,-2.7 13,-1.2 -5,-0.2 14,-1.1 0.921 125.3 25.3 -71.1 -42.8 28.3 59.5 56.6 99 99 A R H < S+ 0 0 63 -4,-2.1 -2,-0.2 -5,-0.3 -3,-0.2 0.527 135.0 23.0-101.1 -8.2 26.3 56.6 55.4 100 100 A A < + 0 0 26 -4,-2.0 10,-0.2 -5,-0.2 -1,-0.2 -0.125 60.1 179.1-163.7 64.6 27.7 53.6 57.3 101 101 A W E -G 109 0C 71 8,-2.3 8,-2.7 -4,-0.4 2,-0.4 -0.459 34.1-128.5 -61.8 115.6 29.4 54.3 60.6 102 102 A P E -G 108 0C 27 0, 0.0 6,-0.2 0, 0.0 -1,-0.1 -0.614 18.2-149.7 -74.9 128.2 30.5 50.8 61.8 103 103 A T > - 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