==== 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 12-JUL-05 2A9W . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.S.FINER-MOORE,A.C.ANDERSON,R.H.O'NEIL,M.P.COSTI,S.FERRARI, . 1056 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 43632.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 730 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 167 15.8 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 . 11 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 100 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 109 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 256 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 1.7 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 4 0 4 4 0 0 4 4 4 0 0 0 0 4 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 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 4 5 7 0 0 0 4 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 8 0 0 0 4 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 4 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 146.5 34.7 29.6 -19.1 2 2 A K H > + 0 0 133 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.907 360.0 46.9 -50.1 -51.8 32.5 26.5 -19.0 3 3 A Q H > S+ 0 0 55 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.895 114.1 48.8 -59.6 -42.8 30.5 27.7 -16.0 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.918 111.2 47.5 -65.3 -46.5 30.0 31.1 -17.5 5 5 A L H X S+ 0 0 21 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.874 109.3 55.6 -64.6 -35.2 28.9 29.9 -20.9 6 6 A E H X S+ 0 0 95 -4,-2.2 4,-1.7 -5,-0.3 -1,-0.2 0.883 109.0 46.5 -64.7 -37.7 26.5 27.5 -19.3 7 7 A L H X S+ 0 0 11 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.921 110.7 52.4 -69.3 -43.5 24.8 30.3 -17.4 8 8 A M H X S+ 0 0 0 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.915 111.6 46.6 -57.6 -44.4 24.7 32.5 -20.6 9 9 A Q H X S+ 0 0 77 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.855 109.2 55.9 -66.9 -35.1 23.0 29.6 -22.4 10 10 A K H X>S+ 0 0 61 -4,-1.7 4,-3.2 2,-0.2 5,-0.6 0.920 105.4 50.3 -63.2 -45.8 20.6 29.1 -19.4 11 11 A V H X5S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.909 112.4 48.8 -59.5 -41.4 19.4 32.7 -19.6 12 12 A L H <5S+ 0 0 34 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.916 119.1 36.7 -64.6 -44.8 18.8 32.2 -23.3 13 13 A D H <5S+ 0 0 107 -4,-2.5 -2,-0.2 1,-0.1 -3,-0.2 0.857 134.9 19.2 -78.5 -37.5 16.8 29.0 -22.9 14 14 A E H <5S+ 0 0 119 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.548 90.7 120.8-112.2 -10.9 14.9 29.7 -19.7 15 15 A G << - 0 0 18 -4,-1.7 2,-0.4 -5,-0.6 14,-0.2 -0.167 54.6-134.2 -58.2 148.2 15.0 33.5 -19.3 16 16 A T E -A 28 0A 34 12,-2.6 12,-2.1 1,-0.0 2,-0.6 -0.836 26.1-105.4-104.5 141.6 11.8 35.4 -19.1 17 17 A Q E +A 27 0A 173 -2,-0.4 2,-0.4 10,-0.2 10,-0.2 -0.543 55.5 165.7 -67.3 111.7 11.2 38.6 -21.1 18 18 A K E -A 26 0A 11 8,-3.1 8,-2.4 -2,-0.6 2,-0.2 -0.995 30.8-134.0-135.8 137.6 11.5 41.3 -18.5 19 19 A N - 0 0 80 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.496 22.5-155.7 -86.4 159.0 11.9 45.0 -18.7 20 20 A D > - 0 0 13 4,-0.4 3,-1.0 3,-0.2 370,-0.1 -0.509 53.0 -20.1-121.1-170.1 14.4 47.0 -16.6 21 21 A R T 3 S- 0 0 172 1,-0.3 3,-0.2 -2,-0.2 -1,-0.2 -0.057 114.8 -60.8 -35.7 93.0 15.0 50.5 -15.3 22 22 A T T 3 S+ 0 0 147 1,-0.2 -1,-0.3 -3,-0.1 2,-0.2 0.748 123.3 55.6 17.7 75.1 12.6 52.2 -17.8 23 23 A G S < S+ 0 0 43 -3,-1.0 -3,-0.2 1,-0.1 -1,-0.2 -0.777 81.5 30.7-176.5-135.6 14.7 51.1 -20.7 24 24 A T - 0 0 31 -2,-0.2 -4,-0.4 -3,-0.2 -1,-0.1 -0.278 68.2-122.6 -59.5 129.0 16.2 48.1 -22.5 25 25 A G - 0 0 24 -6,-0.2 185,-2.5 184,-0.1 186,-0.3 -0.217 31.6-162.8 -67.4 161.8 14.3 44.9 -22.3 26 26 A T E -AB 18 209A 8 -8,-2.4 -8,-3.1 183,-0.2 2,-0.5 -0.917 25.2-129.6-142.9 168.2 16.0 41.8 -20.9 27 27 A L E +AB 17 208A 35 181,-2.1 181,-2.1 -2,-0.3 2,-0.3 -0.989 44.6 179.5-114.8 124.8 15.8 38.0 -20.6 28 28 A S E -AB 16 207A 1 -12,-2.1 -12,-2.6 -2,-0.5 2,-0.3 -0.960 27.3-170.7-139.0 154.6 16.2 37.1 -17.0 29 29 A I E - B 0 206A 11 177,-2.4 177,-2.4 -2,-0.3 2,-0.5 -0.880 23.6-131.7-128.1 161.0 16.3 34.2 -14.6 30 30 A F E + B 0 205A 8 -2,-0.3 175,-0.2 1,-0.2 174,-0.1 -0.971 69.2 9.4-123.2 125.7 16.3 34.4 -10.8 31 31 A G E + 0 0 0 173,-2.0 2,-0.3 -2,-0.5 -1,-0.2 0.827 65.3 155.1 78.7 106.0 18.7 32.6 -8.5 32 32 A H E - B 0 203A 34 171,-1.1 171,-3.1 -3,-0.1 2,-0.4 -0.977 21.3-153.8-159.1 152.8 21.7 30.7 -9.9 33 33 A Q E - B 0 202A 51 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.995 6.6-173.2-140.2 137.8 25.1 29.6 -8.6 34 34 A M E - B 0 201A 14 167,-2.5 167,-2.9 -2,-0.4 2,-0.4 -0.948 11.6-149.7-127.2 148.5 28.5 28.9 -10.1 35 35 A R E - B 0 200A 87 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.974 6.6-168.4-123.8 131.7 31.6 27.5 -8.5 36 36 A F E - B 0 199A 4 163,-2.4 163,-2.4 -2,-0.4 2,-1.0 -0.954 15.2-148.0-120.5 112.6 35.2 28.2 -9.5 37 37 A N E > - B 0 198A 57 -2,-0.5 3,-2.4 161,-0.2 161,-0.2 -0.697 10.6-158.1 -77.8 106.2 38.0 26.1 -8.0 38 38 A L G > S+ 0 0 7 159,-2.1 3,-0.9 -2,-1.0 -1,-0.2 0.634 87.7 70.6 -62.6 -12.0 40.7 28.7 -7.9 39 39 A Q G 3 S+ 0 0 91 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.680 90.2 61.4 -76.6 -19.0 43.2 25.9 -7.9 40 40 A D G < S- 0 0 121 -3,-2.4 187,-0.3 1,-0.3 -1,-0.2 0.470 125.3 -72.8 -85.6 -2.8 42.3 25.2 -11.5 41 41 A G < - 0 0 15 -3,-0.9 -1,-0.3 -4,-0.2 188,-0.2 -0.464 64.1 -53.0 127.8 160.0 43.4 28.6 -12.6 42 42 A F - 0 0 3 186,-2.3 2,-2.5 -2,-0.2 137,-0.1 -0.538 53.4-125.1 -71.3 122.9 42.4 32.3 -12.4 43 43 A P + 0 0 1 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.333 55.2 143.9 -70.0 66.3 38.8 32.7 -13.6 44 44 A L - 0 0 2 -2,-2.5 132,-0.1 184,-0.1 6,-0.0 -0.940 58.9-107.0-107.0 117.6 39.3 35.3 -16.3 45 45 A V - 0 0 0 -2,-0.6 5,-0.4 130,-0.2 3,-0.1 -0.061 33.0-174.7 -43.9 134.6 36.9 34.7 -19.3 46 46 A T S S+ 0 0 0 208,-0.1 209,-2.9 179,-0.1 -1,-0.1 0.533 71.0 77.8-110.7 -12.7 38.8 33.4 -22.3 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.412 112.7 16.4 -79.4 4.6 35.9 33.4 -24.9 48 48 A K S S- 0 0 16 207,-0.1 2,-0.3 -3,-0.1 209,-0.3 -0.889 97.5 -94.1-168.6 143.7 36.4 37.2 -25.2 49 49 A R - 0 0 111 206,-0.3 2,-0.4 -2,-0.3 209,-0.3 -0.497 40.2-171.9 -72.1 129.3 39.3 39.4 -24.1 50 50 A C - 0 0 19 -5,-0.4 2,-0.4 -2,-0.3 -2,-0.0 -0.971 14.0-142.3-123.3 134.9 39.1 41.0 -20.7 51 51 A H - 0 0 142 -2,-0.4 4,-0.4 1,-0.1 3,-0.1 -0.820 7.1-166.0 -98.7 133.6 41.4 43.6 -19.2 52 52 A L > + 0 0 24 -2,-0.4 4,-2.9 1,-0.1 5,-0.3 0.536 66.5 93.2 -93.5 -9.2 42.3 43.5 -15.6 53 53 A R H > S+ 0 0 117 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.926 93.5 37.0 -50.0 -55.8 43.8 47.0 -15.2 54 54 A S H > S+ 0 0 22 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.862 114.9 56.7 -67.0 -36.2 40.6 48.7 -14.1 55 55 A I H > S+ 0 0 3 -4,-0.4 4,-2.1 2,-0.2 -2,-0.2 0.925 109.7 44.8 -61.2 -45.7 39.5 45.6 -12.0 56 56 A I H X S+ 0 0 12 -4,-2.9 4,-2.3 2,-0.2 5,-0.2 0.940 114.0 48.0 -66.0 -48.3 42.7 45.7 -10.0 57 57 A H H X S+ 0 0 11 -4,-2.1 4,-2.1 -5,-0.3 -2,-0.2 0.908 111.2 51.9 -60.5 -40.1 42.7 49.5 -9.5 58 58 A E H X S+ 0 0 12 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.918 109.5 48.9 -63.6 -43.3 39.0 49.4 -8.4 59 59 A L H X S+ 0 0 2 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.925 111.0 48.9 -62.9 -45.0 39.7 46.6 -5.8 60 60 A L H X S+ 0 0 15 -4,-2.3 4,-1.2 1,-0.2 -1,-0.2 0.904 112.4 50.8 -59.7 -38.6 42.6 48.5 -4.3 61 61 A W H X>S+ 0 0 7 -4,-2.1 4,-0.7 -5,-0.2 5,-0.5 0.908 108.3 51.0 -65.2 -44.0 40.4 51.5 -4.2 62 62 A F H ><5S+ 0 0 2 -4,-2.7 3,-1.6 1,-0.2 -2,-0.2 0.946 108.2 53.0 -58.3 -49.0 37.6 49.6 -2.5 63 63 A L H 3<5S+ 0 0 2 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.760 102.7 57.7 -60.5 -26.5 40.1 48.3 0.1 64 64 A Q H 3<5S- 0 0 110 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.638 99.5-140.0 -79.0 -14.3 41.2 51.9 0.9 65 65 A G T <<5 + 0 0 6 -3,-1.6 2,-0.5 -4,-0.7 -3,-0.1 0.417 58.1 127.8 73.1 -1.9 37.6 52.8 1.8 66 66 A D < - 0 0 93 -5,-0.5 -1,-0.2 1,-0.1 -2,-0.1 -0.790 41.5-164.7 -90.3 126.7 37.7 56.3 0.2 67 67 A T + 0 0 12 -2,-0.5 23,-0.6 -3,-0.1 2,-0.3 0.274 54.9 105.7 -94.7 9.2 34.7 56.7 -2.2 68 68 A N B > S-F 89 0B 32 21,-0.2 3,-0.5 1,-0.1 4,-0.3 -0.714 72.0-133.6 -85.6 143.7 36.0 59.7 -4.1 69 69 A I T 3> S+ 0 0 7 19,-2.7 4,-2.8 -2,-0.3 5,-0.2 0.375 76.9 108.1 -80.8 6.4 37.2 58.8 -7.6 70 70 A A H 3> S+ 0 0 42 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.910 79.4 48.3 -47.6 -52.8 40.4 60.9 -7.3 71 71 A Y H <> S+ 0 0 75 -3,-0.5 4,-0.9 1,-0.2 -1,-0.2 0.893 111.6 50.0 -57.5 -41.9 42.6 57.7 -7.0 72 72 A L H >4>S+ 0 0 0 -4,-0.3 5,-2.9 1,-0.2 3,-0.7 0.927 112.1 48.2 -63.6 -42.4 40.9 56.2 -10.0 73 73 A H H ><5S+ 0 0 84 -4,-2.8 3,-2.0 1,-0.2 -2,-0.2 0.861 102.4 61.4 -65.3 -37.3 41.4 59.4 -12.0 74 74 A E H 3<5S+ 0 0 152 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.779 113.0 39.1 -60.1 -24.9 45.1 59.6 -11.0 75 75 A N T <<5S- 0 0 62 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.128 118.2-112.2-110.5 18.1 45.4 56.2 -12.8 76 76 A N T < 5 + 0 0 119 -3,-2.0 2,-0.6 1,-0.2 -3,-0.2 0.894 64.0 151.3 50.8 47.6 43.1 57.1 -15.7 77 77 A V < + 0 0 0 -5,-2.9 3,-0.2 -8,-0.2 -1,-0.2 -0.955 16.7 175.1-107.4 117.9 40.4 54.5 -14.5 78 78 A T > + 0 0 74 -2,-0.6 3,-1.5 1,-0.1 4,-0.4 0.323 41.5 109.5-110.4 8.9 37.1 55.9 -15.7 79 79 A I T 3 S+ 0 0 61 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.662 86.1 42.7 -61.6 -19.3 34.5 53.2 -14.8 80 80 A W T >> S+ 0 0 14 -3,-0.2 3,-1.2 1,-0.1 4,-1.1 0.392 85.0 100.7-106.4 2.0 32.9 55.2 -12.0 81 81 A D T <4 S+ 0 0 63 -3,-1.5 3,-0.5 1,-0.2 -2,-0.1 0.856 75.1 56.7 -54.8 -43.3 32.9 58.5 -13.9 82 82 A E T 34 S+ 0 0 160 -4,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.707 112.2 42.0 -66.6 -18.9 29.2 58.4 -14.9 83 83 A W T <4 S+ 0 0 112 -3,-1.2 -1,-0.2 2,-0.1 -2,-0.2 0.593 93.4 96.8-102.8 -13.3 28.0 58.1 -11.3 84 84 A A < - 0 0 22 -4,-1.1 6,-0.2 -3,-0.5 -16,-0.1 -0.483 68.0-131.0 -78.8 147.1 30.3 60.6 -9.6 85 85 A D > - 0 0 84 4,-2.0 3,-2.1 -2,-0.2 -1,-0.1 -0.165 43.9 -75.9 -84.3-174.7 29.2 64.1 -8.9 86 86 A E T 3 S+ 0 0 186 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.748 134.3 48.4 -54.9 -26.9 31.0 67.4 -9.7 87 87 A N T 3 S- 0 0 129 2,-0.1 -1,-0.3 -18,-0.0 3,-0.1 0.466 118.3-108.8 -94.1 -2.6 33.4 66.7 -6.8 88 88 A G S < S+ 0 0 9 -3,-2.1 -19,-2.7 1,-0.3 2,-0.3 0.606 72.6 140.3 86.2 12.0 34.1 63.1 -7.7 89 89 A D B -F 68 0B 66 -21,-0.2 -4,-2.0 1,-0.1 -1,-0.3 -0.663 34.4-175.2 -93.0 146.5 32.1 61.8 -4.8 90 90 A L - 0 0 4 -23,-0.6 52,-2.5 1,-0.4 53,-0.3 0.371 42.3-117.9-116.5 -1.6 29.8 58.7 -5.0 91 91 A G - 0 0 26 50,-0.2 2,-2.2 1,-0.1 -1,-0.4 -0.361 66.3 -31.1 86.4-176.0 28.3 58.7 -1.5 92 92 A P S S+ 0 0 15 0, 0.0 49,-0.2 0, 0.0 -1,-0.1 -0.293 87.9 151.2 -76.6 58.3 28.9 55.8 0.9 93 93 A V >> - 0 0 0 -2,-2.2 3,-1.7 47,-0.1 4,-1.2 -0.037 61.9 -44.9 -78.0-173.7 29.2 53.0 -1.7 94 94 A Y H 3> S+ 0 0 7 1,-0.3 4,-2.8 2,-0.2 3,-0.5 0.638 132.5 47.2 -14.6 -74.1 31.2 49.7 -1.4 95 95 A G H 3> S+ 0 0 3 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.850 111.1 52.0 -48.2 -44.0 34.5 51.0 0.0 96 96 A K H <> S+ 0 0 67 -3,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.891 113.6 43.5 -63.7 -39.9 32.9 53.1 2.7 97 97 A Q H X S+ 0 0 0 -4,-1.2 4,-0.7 -3,-0.5 14,-0.4 0.893 113.1 52.2 -73.6 -37.9 30.8 50.1 3.9 98 98 A W H < S+ 0 0 2 -4,-2.8 14,-1.4 -5,-0.2 13,-1.4 0.874 126.9 21.1 -62.4 -40.6 33.7 47.7 3.7 99 99 A R H < S+ 0 0 50 -4,-2.2 -2,-0.2 11,-0.2 -1,-0.2 0.614 137.8 20.5-106.6 -17.7 36.0 49.9 5.8 100 100 A A H < + 0 0 19 -4,-2.3 10,-0.2 -5,-0.3 -2,-0.2 -0.180 63.7 178.2-153.3 50.9 33.8 52.2 7.8 101 101 A W E < -G 109 0C 1 8,-2.1 8,-2.9 -4,-0.7 2,-0.3 -0.400 34.2-125.6 -57.5 120.8 30.2 51.0 8.1 102 102 A P E -G 108 0C 14 0, 0.0 6,-0.2 0, 0.0 299,-0.2 -0.552 22.6-153.3 -76.6 131.5 28.5 53.7 10.3 103 103 A T > - 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