==== 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 07-JUN-00 1F4G . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.A.ERLANSON,A.C.BRAISTED,D.R.RAPHAEL,M.RANDAL,R.M.STROUD,E. . 523 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21189.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 367 70.2 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 . 84 16.1 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 . 6 1.1 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 . 57 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 130 24.9 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 0 4 0 0 0 0 2 0 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 2 4 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 5 0, 0.0 4,-3.2 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 147.0 23.3 20.8 49.6 2 2 A K H > + 0 0 139 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.900 360.0 47.1 -52.4 -51.4 24.2 24.4 50.8 3 3 A Q H > S+ 0 0 60 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.853 114.4 48.3 -58.2 -43.3 25.2 25.5 47.3 4 4 A Y H > S+ 0 0 0 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.923 111.8 47.1 -66.6 -45.1 22.1 24.0 45.7 5 5 A L H X S+ 0 0 20 -4,-3.2 4,-2.5 1,-0.2 -2,-0.2 0.866 110.1 54.9 -65.7 -33.3 19.7 25.5 48.2 6 6 A E H X S+ 0 0 113 -4,-2.4 4,-2.0 -5,-0.3 -1,-0.2 0.910 107.8 49.5 -64.9 -40.1 21.4 28.9 47.8 7 7 A L H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 5,-0.2 0.923 109.2 51.5 -63.8 -45.4 20.8 28.6 44.0 8 8 A M H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.955 112.0 47.3 -55.2 -48.7 17.1 27.8 44.6 9 9 A Q H X S+ 0 0 77 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.837 109.6 53.7 -61.4 -35.4 16.9 30.8 46.9 10 10 A K H X S+ 0 0 90 -4,-2.0 4,-2.8 2,-0.2 5,-0.4 0.905 108.1 49.1 -67.9 -39.9 18.7 33.0 44.3 11 11 A V H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.923 114.1 47.0 -63.8 -42.7 16.2 32.0 41.5 12 12 A L H < S+ 0 0 35 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.908 117.9 41.7 -64.8 -41.6 13.3 32.8 43.9 13 13 A D H < S+ 0 0 103 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.839 132.9 16.7 -74.9 -38.2 14.8 36.2 45.0 14 14 A E H < S+ 0 0 131 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.477 90.9 120.6-114.6 -8.0 16.1 37.5 41.6 15 15 A G < - 0 0 18 -4,-2.2 2,-0.5 -5,-0.4 14,-0.2 -0.233 56.0-128.7 -69.8 152.9 14.4 35.5 38.9 16 16 A T E -A 28 0A 31 12,-2.7 12,-2.2 1,-0.0 2,-0.6 -0.853 22.9-120.0 -98.9 134.8 12.2 37.0 36.2 17 17 A Q E +A 27 0A 162 -2,-0.5 10,-0.2 10,-0.2 2,-0.2 -0.608 52.8 146.6 -77.5 119.0 8.8 35.4 35.6 18 18 A K E -A 26 0A 19 8,-2.9 8,-1.4 -2,-0.6 2,-0.4 -0.560 45.8-102.1-134.9-165.7 8.6 34.2 32.0 19 19 A N E -A 25 0A 99 6,-0.3 6,-0.3 -2,-0.2 5,-0.2 -0.999 27.9-132.1-132.3 131.4 7.0 31.4 30.0 20 20 A D > - 0 0 16 4,-2.1 3,-1.2 -2,-0.4 368,-0.1 -0.006 43.0 -85.4 -70.1-176.6 8.8 28.2 28.8 21 21 A R T 3 S+ 0 0 171 1,-0.3 -1,-0.1 2,-0.1 4,-0.1 0.875 133.0 43.6 -59.6 -37.3 8.6 26.9 25.3 22 22 A T T 3 S- 0 0 109 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.454 122.0-106.4 -86.9 -2.7 5.3 25.0 26.1 23 23 A G S < S+ 0 0 35 -3,-1.2 -3,-0.2 1,-0.3 3,-0.1 -0.138 75.2 139.7 103.8 -36.7 4.0 28.0 28.0 24 24 A T - 0 0 59 -5,-0.2 -4,-2.1 1,-0.1 -1,-0.3 -0.205 61.5-115.0 -41.3 109.7 4.5 26.4 31.4 25 25 A G E -A 19 0A 14 -6,-0.3 185,-2.5 -3,-0.1 186,-0.3 -0.037 35.3-169.0 -54.0 154.1 5.8 29.4 33.3 26 26 A T E -AB 18 209A 4 -8,-1.4 -8,-2.9 183,-0.3 2,-0.5 -0.967 20.8-141.3-135.2 159.3 9.3 29.5 34.6 27 27 A L E -AB 17 208A 31 181,-2.2 181,-2.4 -2,-0.3 2,-0.4 -0.997 39.1-175.8-114.1 123.2 11.1 31.9 37.0 28 28 A S E -AB 16 207A 0 -12,-2.2 -12,-2.7 -2,-0.5 2,-0.3 -0.950 28.0-170.4-136.8 152.7 14.6 32.3 35.6 29 29 A I E - B 0 206A 15 177,-2.6 177,-2.5 -2,-0.4 2,-0.5 -0.810 22.3-135.8-121.2 162.1 18.0 33.9 36.2 30 30 A F E S+ B 0 205A 9 -2,-0.3 175,-0.2 1,-0.2 174,-0.1 -0.969 70.5 17.0-127.0 113.2 20.9 34.1 33.7 31 31 A G E + 0 0 3 173,-1.6 2,-0.3 -2,-0.5 -1,-0.2 0.551 61.1 159.8 97.3 117.5 24.4 33.3 34.9 32 32 A H E - B 0 203A 26 171,-0.9 171,-2.2 -3,-0.1 2,-0.3 -0.945 15.0-166.1-160.5 151.9 25.4 31.5 38.1 33 33 A Q E + B 0 202A 45 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.985 12.1 164.1-147.8 135.7 28.4 29.6 39.3 34 34 A M E - B 0 201A 15 167,-2.0 167,-3.0 -2,-0.3 2,-0.4 -0.961 19.7-143.0-145.7 160.4 29.0 27.2 42.2 35 35 A R E - B 0 200A 85 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.966 5.2-161.3-132.3 145.1 31.7 24.7 43.2 36 36 A F E - B 0 199A 7 163,-2.4 163,-2.6 -2,-0.4 2,-0.8 -0.977 15.0-146.4-123.7 116.0 31.8 21.3 44.9 37 37 A N E > - B 0 198A 52 -2,-0.5 3,-1.6 161,-0.2 4,-0.4 -0.754 12.5-154.5 -81.8 111.5 35.1 20.1 46.3 38 38 A L G > S+ 0 0 7 159,-2.5 3,-0.7 -2,-0.8 -1,-0.2 0.691 89.3 66.0 -65.7 -16.1 34.7 16.4 45.7 39 39 A Q G 3 S+ 0 0 100 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.727 92.6 63.4 -73.9 -18.1 37.1 15.5 48.6 40 40 A D G < S- 0 0 121 -3,-1.6 -1,-0.2 1,-0.3 2,-0.2 0.696 126.2 -69.4 -73.3 -25.9 34.4 17.0 50.9 41 41 A G < - 0 0 12 -3,-0.7 -1,-0.3 -4,-0.4 188,-0.2 -0.765 62.8 -59.3 147.9 162.8 32.0 14.2 49.8 42 42 A F - 0 0 2 186,-2.9 2,-2.5 -2,-0.2 137,-0.1 -0.678 52.0-125.6 -75.9 125.3 29.9 13.1 46.8 43 43 A P + 0 0 1 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.326 54.5 144.3 -76.2 68.7 27.5 15.9 45.8 44 44 A L - 0 0 0 -2,-2.5 132,-0.1 134,-0.1 -2,-0.1 -0.913 58.5-107.8-106.5 117.9 24.2 14.1 45.9 45 45 A V - 0 0 0 -2,-0.6 5,-0.4 130,-0.2 3,-0.1 -0.147 33.0-174.3 -44.2 134.7 21.4 16.3 47.1 46 46 A T + 0 0 0 179,-0.2 209,-2.7 1,-0.1 -1,-0.1 0.570 67.7 81.2-111.1 -13.5 20.3 15.3 50.6 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 175,-0.1 -1,-0.1 0.486 108.5 20.4 -78.3 1.1 17.3 17.6 51.1 48 48 A K S S- 0 0 16 -3,-0.1 2,-0.4 207,-0.1 209,-0.3 -0.931 100.0 -95.3-154.7 146.2 15.1 15.1 49.1 49 49 A R - 0 0 114 -2,-0.3 2,-0.4 206,-0.3 209,-0.3 -0.535 43.7-169.8 -67.8 123.0 15.8 11.5 48.4 50 50 A C - 0 0 10 -2,-0.4 2,-0.8 -5,-0.4 3,-0.1 -0.916 18.9-131.9-112.7 141.5 17.6 11.1 45.0 51 51 A H >> - 0 0 119 -2,-0.4 4,-0.9 1,-0.1 3,-0.6 -0.825 14.2-170.1 -99.1 110.3 18.1 7.8 43.3 52 52 A L H 3> S+ 0 0 16 -2,-0.8 4,-2.8 1,-0.2 5,-0.3 0.762 76.9 80.0 -67.8 -23.0 21.7 7.4 42.1 53 53 A R H 3> S+ 0 0 95 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.908 96.0 41.9 -47.6 -54.2 20.6 4.2 40.2 54 54 A S H <> S+ 0 0 14 -3,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.854 112.6 54.0 -65.4 -38.1 19.2 6.2 37.4 55 55 A I H X S+ 0 0 0 -4,-0.9 4,-2.2 2,-0.2 -2,-0.2 0.920 109.9 47.5 -63.2 -45.9 22.1 8.7 37.3 56 56 A I H X S+ 0 0 6 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.929 111.8 49.4 -60.8 -48.6 24.6 5.9 37.0 57 57 A H H X S+ 0 0 10 -4,-2.1 4,-2.0 -5,-0.3 -1,-0.2 0.922 110.5 50.7 -58.7 -46.3 22.7 4.1 34.2 58 58 A E H X S+ 0 0 9 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.908 111.2 48.4 -58.5 -44.2 22.3 7.4 32.2 59 59 A L H X S+ 0 0 1 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.917 110.3 50.0 -65.5 -40.8 26.1 8.1 32.5 60 60 A L H X S+ 0 0 17 -4,-2.6 4,-1.2 1,-0.2 -1,-0.2 0.883 112.1 50.3 -62.8 -35.3 27.1 4.6 31.4 61 61 A W H X>S+ 0 0 2 -4,-2.0 5,-1.8 -5,-0.2 4,-0.6 0.928 109.4 49.4 -67.2 -46.2 24.7 4.9 28.5 62 62 A F H ><5S+ 0 0 0 -4,-2.5 3,-1.7 1,-0.2 -2,-0.2 0.947 109.3 53.4 -57.9 -48.4 26.2 8.3 27.5 63 63 A L H 3<5S+ 0 0 2 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.775 104.3 54.7 -61.6 -26.3 29.7 6.9 27.7 64 64 A Q H 3<5S- 0 0 116 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.547 113.7-118.9 -78.3 -14.8 28.8 4.0 25.3 65 65 A G T <<5 + 0 0 20 -3,-1.7 -3,-0.2 -4,-0.6 2,-0.2 0.646 59.9 156.6 86.1 16.5 27.6 6.6 22.7 66 66 A D < + 0 0 54 -5,-1.8 29,-0.4 1,-0.1 -1,-0.3 -0.451 25.8 174.0 -78.8 146.5 24.0 5.2 22.9 67 67 A T + 0 0 29 -2,-0.2 23,-2.0 28,-0.1 2,-0.4 0.118 52.6 93.8-135.2 17.0 21.0 7.3 21.9 68 68 A N B > S-F 89 0B 34 21,-0.2 3,-0.6 22,-0.1 4,-0.4 -0.924 70.2-137.3-112.1 138.8 18.2 4.7 22.1 69 69 A I T 3> S+ 0 0 22 19,-2.6 4,-3.6 -2,-0.4 3,-0.4 0.579 80.0 98.8 -70.1 -9.3 16.2 4.3 25.3 70 70 A A H 3> S+ 0 0 43 1,-0.3 4,-3.2 2,-0.2 5,-0.2 0.887 83.3 46.9 -47.3 -51.6 16.2 0.5 25.2 71 71 A Y H <> S+ 0 0 63 -3,-0.6 4,-1.0 2,-0.2 -1,-0.3 0.891 117.6 43.4 -57.0 -43.5 19.1 0.1 27.7 72 72 A L H >4>S+ 0 0 0 -3,-0.4 5,-2.7 -4,-0.4 3,-0.6 0.950 114.9 49.0 -68.2 -49.1 17.5 2.7 30.1 73 73 A H H ><5S+ 0 0 105 -4,-3.6 3,-1.9 1,-0.3 -2,-0.2 0.925 108.0 54.3 -57.0 -43.9 14.1 1.2 29.6 74 74 A E H 3<5S+ 0 0 142 -4,-3.2 -1,-0.3 1,-0.3 -2,-0.2 0.798 111.6 46.0 -57.4 -34.6 15.4 -2.4 30.3 75 75 A N T <<5S- 0 0 52 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.115 120.4-107.8 -99.3 18.6 16.9 -1.1 33.5 76 76 A N T < 5S+ 0 0 120 -3,-1.9 2,-0.6 1,-0.2 -3,-0.2 0.852 74.2 138.0 56.1 41.2 13.8 0.8 34.6 77 77 A V < + 0 0 0 -5,-2.7 3,-0.2 -8,-0.2 -1,-0.2 -0.965 20.4 169.1-112.4 108.9 15.2 4.2 34.0 78 78 A T > + 0 0 83 -2,-0.6 3,-1.4 1,-0.1 4,-0.5 0.350 39.4 108.8-109.2 12.4 12.4 6.2 32.3 79 79 A I T 3 S+ 0 0 66 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.738 87.4 41.3 -61.9 -27.4 13.6 9.8 32.4 80 80 A W T >> S+ 0 0 13 -3,-0.2 3,-1.3 1,-0.1 4,-0.7 0.511 87.6 96.7 -96.5 -4.1 14.2 9.8 28.6 81 81 A D G X4 S+ 0 0 47 -3,-1.4 3,-1.2 1,-0.3 -2,-0.1 0.878 78.4 54.5 -56.1 -44.9 11.0 7.9 27.6 82 82 A E G 34 S+ 0 0 129 -4,-0.5 -1,-0.3 1,-0.3 -2,-0.1 0.734 107.5 52.2 -61.9 -23.7 8.9 10.9 26.7 83 83 A W G <4 S+ 0 0 68 -3,-1.3 -1,-0.3 -4,-0.1 -2,-0.2 0.601 90.1 98.3 -87.6 -20.2 11.5 12.3 24.3 84 84 A A << - 0 0 23 -3,-1.2 6,-0.2 -4,-0.7 -16,-0.1 -0.354 67.9-126.5 -76.7 156.6 11.9 9.1 22.2 85 85 A D > - 0 0 82 4,-1.9 3,-1.7 -2,-0.1 -1,-0.1 -0.156 48.4 -77.3 -84.1-169.4 10.3 8.3 18.9 86 86 A E T 3 S+ 0 0 186 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.685 133.7 48.0 -68.8 -18.7 8.4 5.1 18.2 87 87 A N T 3 S- 0 0 110 2,-0.1 -1,-0.3 -18,-0.0 -3,-0.0 0.321 121.7-104.1 -99.3 3.7 11.5 3.1 17.8 88 88 A G S < S+ 0 0 8 -3,-1.7 -19,-2.6 1,-0.3 2,-0.2 0.549 73.7 143.2 89.2 1.3 13.0 4.5 21.0 89 89 A D B -F 68 0B 64 -21,-0.2 -4,-1.9 1,-0.1 -1,-0.3 -0.597 34.9-174.0 -83.6 146.1 15.5 6.8 19.3 90 90 A L - 0 0 3 -23,-2.0 52,-3.0 1,-0.4 53,-0.3 0.410 42.9-119.4-109.4 -4.4 16.5 10.3 20.4 91 91 A G - 0 0 25 -24,-0.3 2,-2.1 50,-0.2 -1,-0.4 -0.400 66.2 -31.2 83.4-175.6 18.6 11.4 17.4 92 92 A P S S+ 0 0 21 0, 0.0 5,-0.2 0, 0.0 49,-0.2 -0.320 87.9 153.6 -80.5 59.9 22.3 12.2 18.0 93 93 A V >> - 0 0 1 -2,-2.1 3,-1.7 47,-0.1 4,-1.1 -0.039 60.9 -43.2 -76.5-178.2 22.0 13.6 21.5 94 94 A Y H 3> S+ 0 0 4 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.607 132.1 48.0 -10.4 -73.6 24.7 13.7 24.2 95 95 A G H 3> S+ 0 0 0 -29,-0.4 4,-2.1 1,-0.2 5,-0.3 0.867 110.3 51.8 -51.7 -42.2 26.3 10.2 23.9 96 96 A K H <> S+ 0 0 55 -3,-1.7 4,-2.6 1,-0.2 -1,-0.2 0.928 113.1 44.6 -64.2 -42.3 26.6 10.4 20.1 97 97 A Q H X S+ 0 0 0 -4,-1.1 4,-0.5 1,-0.2 14,-0.4 0.883 112.2 52.6 -72.0 -34.9 28.4 13.8 20.2 98 98 A W H < S+ 0 0 1 -4,-2.6 14,-1.2 -5,-0.2 13,-1.1 0.869 123.5 26.6 -63.1 -40.9 30.7 12.7 23.1 99 99 A R H < S+ 0 0 55 -4,-2.1 -2,-0.2 11,-0.2 -1,-0.2 0.683 135.6 17.8-100.9 -20.1 31.9 9.5 21.3 100 100 A A H < + 0 0 24 -4,-2.6 10,-0.2 -5,-0.3 -2,-0.2 -0.335 61.7 177.4-155.9 63.9 31.5 10.3 17.6 101 101 A W E < -G 109 0C 1 8,-2.1 8,-2.3 -4,-0.5 2,-0.3 -0.615 33.5-128.2 -67.2 121.5 31.3 13.9 16.6 102 102 A P E -G 108 0C 13 0, 0.0 297,-0.2 0, 0.0 6,-0.2 -0.548 20.7-151.9 -78.0 127.2 31.2 13.9 12.8 103 103 A T > - 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