==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 26-OCT-07 2VET . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.R.SOTELO-MUNDO,R.ARREOLA,F.MALEY,W.R.MONTFORT . 263 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13132.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 69.2 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 . 42 16.0 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 . 23 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 24.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 1 0 1 1 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 0 1 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 5 0, 0.0 4,-3.1 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 148.4 -12.0 0.0 16.6 2 2 A K H > + 0 0 147 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.931 360.0 44.3 -50.9 -56.0 -9.4 -0.2 19.4 3 3 A Q H > S+ 0 0 60 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.899 115.1 51.0 -57.8 -41.5 -12.0 -0.5 22.3 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.926 110.8 45.7 -63.2 -47.7 -14.0 -3.0 20.2 5 5 A L H X S+ 0 0 22 -4,-3.1 4,-2.5 1,-0.2 5,-0.2 0.875 109.4 55.7 -66.6 -35.6 -11.1 -5.3 19.4 6 6 A E H X S+ 0 0 113 -4,-2.4 4,-2.1 -5,-0.3 -1,-0.2 0.879 108.5 49.1 -62.5 -36.6 -9.9 -5.2 23.1 7 7 A L H X S+ 0 0 0 -4,-1.6 4,-2.4 -5,-0.2 5,-0.2 0.936 109.2 52.0 -67.2 -46.3 -13.4 -6.4 24.1 8 8 A M H X S+ 0 0 0 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.925 111.6 46.2 -55.4 -47.1 -13.2 -9.2 21.5 9 9 A Q H X S+ 0 0 77 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.885 110.5 55.0 -64.6 -37.6 -9.8 -10.3 22.8 10 10 A K H X S+ 0 0 66 -4,-2.1 4,-3.1 2,-0.2 5,-0.4 0.892 105.8 49.7 -64.6 -40.7 -11.2 -10.1 26.4 11 11 A V H X S+ 0 0 0 -4,-2.4 4,-2.4 3,-0.2 -1,-0.2 0.929 113.5 48.3 -64.0 -41.9 -14.1 -12.4 25.7 12 12 A L H < S+ 0 0 33 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.950 119.7 36.6 -61.6 -51.0 -11.7 -14.9 24.1 13 13 A D H < S+ 0 0 113 -4,-2.8 -2,-0.2 1,-0.1 -1,-0.2 0.870 133.9 22.1 -71.6 -38.3 -9.2 -14.8 27.0 14 14 A E H < S+ 0 0 117 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.578 88.9 117.5-111.4 -8.1 -11.6 -14.5 29.9 15 15 A G < - 0 0 21 -4,-2.4 2,-0.3 -5,-0.4 14,-0.2 -0.239 52.5-138.3 -64.8 149.9 -15.0 -15.8 28.8 16 16 A T E -A 28 0A 100 12,-2.3 12,-2.3 1,-0.0 2,-0.3 -0.804 29.9-101.8-104.4 146.2 -16.6 -18.8 30.4 17 17 A Q E +A 27 0A 171 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.558 54.1 166.4 -68.8 125.9 -18.4 -21.5 28.3 18 18 A K E -A 26 0A 110 8,-2.5 8,-1.9 -2,-0.3 2,-0.2 -0.997 30.8-126.6-144.0 136.0 -22.1 -20.7 28.7 19 19 A N E -A 25 0A 121 -2,-0.3 6,-0.2 6,-0.2 2,-0.2 -0.562 18.1-149.7 -85.6 152.1 -25.1 -22.1 26.7 20 20 A D - 0 0 35 4,-1.6 3,-0.3 -2,-0.2 6,-0.0 -0.414 37.8 -88.4-104.0-176.2 -27.6 -19.8 25.0 21 21 A R S S+ 0 0 229 1,-0.2 -2,-0.0 -2,-0.2 -1,-0.0 0.757 124.5 51.5 -66.6 -30.8 -31.3 -20.6 24.4 22 22 A T S S- 0 0 78 2,-0.2 -1,-0.2 241,-0.0 3,-0.1 0.716 117.3-109.7 -79.6 -22.7 -30.8 -22.3 20.9 23 23 A G S S+ 0 0 51 1,-0.5 2,-0.3 -3,-0.3 -2,-0.1 0.349 76.7 132.3 108.6 -6.2 -28.2 -24.6 22.4 24 24 A T - 0 0 23 1,-0.1 -4,-1.6 -5,-0.1 -1,-0.5 -0.626 57.8-125.5 -75.7 135.7 -25.2 -23.0 20.6 25 25 A G E -A 19 0A 18 -2,-0.3 185,-2.1 -6,-0.2 186,-0.3 -0.350 26.6-163.6 -78.6 166.9 -22.6 -22.4 23.2 26 26 A T E -AB 18 209A 8 -8,-1.9 -8,-2.5 183,-0.3 2,-0.6 -0.926 24.5-125.1-141.5 164.9 -21.0 -19.0 23.8 27 27 A L E -AB 17 208A 31 181,-2.3 181,-1.9 -2,-0.3 2,-0.3 -0.984 46.2-172.0-110.7 121.4 -17.9 -17.6 25.5 28 28 A S E -AB 16 207A 11 -12,-2.3 -12,-2.3 -2,-0.6 2,-0.3 -0.939 26.7-177.9-128.5 143.8 -19.3 -15.1 28.0 29 29 A I E - B 0 206A 18 177,-2.3 177,-2.5 -2,-0.3 2,-0.5 -0.896 23.1-136.5-126.7 159.4 -18.2 -12.3 30.4 30 30 A F E + B 0 205A 165 -2,-0.3 175,-0.2 1,-0.2 174,-0.2 -0.970 69.0 15.7-125.2 118.7 -20.5 -10.3 32.6 31 31 A G E + 0 0 44 173,-1.9 2,-0.3 -2,-0.5 -1,-0.2 0.682 63.1 160.0 90.1 110.5 -20.2 -6.6 33.0 32 32 A H E - B 0 203A 40 171,-1.2 171,-3.0 -3,-0.1 2,-0.3 -0.974 16.6-163.1-156.0 152.6 -18.1 -4.4 30.6 33 33 A Q E + B 0 202A 107 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.995 6.6 179.8-145.8 136.4 -17.9 -0.7 29.8 34 34 A M E - B 0 201A 12 167,-2.2 167,-2.8 -2,-0.3 2,-0.4 -0.955 13.7-148.4-133.2 152.8 -16.4 1.2 26.9 35 35 A R E - B 0 200A 133 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.958 6.1-166.7-126.4 139.3 -16.4 4.9 26.2 36 36 A F E - B 0 199A 4 163,-2.0 163,-2.3 -2,-0.4 2,-0.9 -0.975 16.1-144.9-127.9 115.8 -16.3 6.6 22.8 37 37 A N E > - B 0 198A 63 -2,-0.5 3,-1.5 161,-0.2 4,-0.3 -0.730 12.6-156.9 -79.4 111.1 -15.5 10.3 22.6 38 38 A L G > S+ 0 0 5 159,-2.5 3,-1.0 -2,-0.9 -1,-0.2 0.704 87.5 66.9 -66.1 -16.0 -17.8 11.3 19.7 39 39 A Q G 3 S+ 0 0 90 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.795 91.0 63.9 -74.2 -22.4 -15.7 14.3 18.9 40 40 A D G < S- 0 0 123 -3,-1.5 187,-0.3 1,-0.3 -1,-0.2 0.592 123.8 -74.7 -73.8 -9.8 -12.9 11.9 17.9 41 41 A G < - 0 0 15 -3,-1.0 -1,-0.3 -4,-0.3 188,-0.2 -0.610 63.2 -49.2 135.2 164.3 -15.1 10.6 15.0 42 42 A F - 0 0 3 186,-2.5 2,-2.4 -2,-0.2 137,-0.1 -0.561 53.1-127.4 -72.8 121.4 -18.1 8.4 14.3 43 43 A P + 0 0 2 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.336 53.4 144.7 -71.1 70.2 -17.7 5.0 16.0 44 44 A L - 0 0 2 -2,-2.4 132,-0.1 184,-0.1 -2,-0.0 -0.938 56.6-110.0-110.2 122.7 -18.3 2.7 13.1 45 45 A V - 0 0 0 -2,-0.5 5,-0.4 130,-0.2 3,-0.1 -0.229 32.7-176.8 -52.3 130.9 -16.2 -0.5 13.1 46 46 A T + 0 0 0 179,-0.1 209,-3.3 1,-0.1 -1,-0.1 0.634 69.8 78.1-105.4 -20.9 -13.6 -0.4 10.4 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.2 1,-0.2 -1,-0.1 0.404 111.7 20.6 -73.2 6.7 -12.0 -3.9 10.8 48 48 A Q S S- 0 0 11 -3,-0.1 2,-0.3 207,-0.1 209,-0.2 -0.821 96.0-100.0-169.2 132.7 -15.1 -5.2 8.9 49 49 A R 0 0 139 206,-0.9 209,-0.2 -2,-0.2 -3,-0.1 -0.393 360.0 360.0 -63.9 122.6 -17.5 -3.4 6.6 50 50 A C 0 0 24 -5,-0.4 -1,-0.0 -2,-0.3 -2,-0.0 -0.912 360.0 360.0-110.6 360.0 -20.8 -2.4 8.3 51 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 52 52 A L > 0 0 39 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -23.8 -25.2 1.8 7.9 53 53 A R H > + 0 0 114 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.900 360.0 42.2 -47.8 -52.3 -28.3 1.9 5.6 54 54 A S H > S+ 0 0 38 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.837 111.6 55.2 -63.3 -40.9 -30.2 -0.6 7.8 55 55 A I H > S+ 0 0 7 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.941 109.2 47.7 -58.5 -50.8 -29.2 1.1 11.1 56 56 A I H X S+ 0 0 6 -4,-2.6 4,-2.3 1,-0.2 5,-0.2 0.933 113.2 45.4 -60.3 -50.5 -30.5 4.5 9.9 57 57 A H H X S+ 0 0 7 -4,-2.0 4,-1.9 -5,-0.2 -1,-0.2 0.904 112.2 53.1 -62.3 -39.4 -33.9 3.2 8.7 58 58 A E H X S+ 0 0 27 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.922 110.3 47.3 -61.3 -42.7 -34.3 1.1 11.9 59 59 A L H X S+ 0 0 1 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.916 111.2 49.9 -63.9 -44.7 -33.6 4.2 14.1 60 60 A L H X S+ 0 0 13 -4,-2.3 4,-0.8 1,-0.2 -1,-0.2 0.836 111.2 51.6 -61.1 -34.0 -36.0 6.4 12.1 61 61 A W H >X>S+ 0 0 0 -4,-1.9 5,-1.3 -5,-0.2 4,-0.6 0.905 107.1 51.2 -70.2 -45.3 -38.6 3.6 12.5 62 62 A F H ><5S+ 0 0 0 -4,-2.3 3,-2.0 1,-0.2 -2,-0.2 0.940 107.6 53.9 -57.3 -49.4 -38.1 3.5 16.3 63 63 A L H 3<5S+ 0 0 2 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.748 101.3 60.2 -58.9 -25.1 -38.6 7.2 16.5 64 64 A Q H <<5S- 0 0 105 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.645 108.8-124.5 -78.4 -14.8 -41.9 6.9 14.7 65 65 A G T <<5 + 0 0 24 -3,-2.0 2,-0.2 -4,-0.6 -3,-0.2 0.608 61.5 149.7 79.4 11.4 -43.2 4.6 17.5 66 66 A D < + 0 0 60 -5,-1.3 29,-0.3 1,-0.1 -1,-0.3 -0.567 27.6 172.1 -78.6 134.9 -43.9 2.1 14.8 67 67 A T + 0 0 29 -2,-0.2 23,-1.5 28,-0.1 2,-0.4 0.209 55.8 90.0-127.3 9.3 -43.7 -1.7 15.6 68 68 A N B > S-F 89 0B 41 21,-0.2 3,-0.6 22,-0.1 4,-0.3 -0.890 74.9-135.9-103.9 139.4 -45.0 -3.1 12.3 69 69 A I T >> S+ 0 0 6 19,-2.8 4,-2.4 -2,-0.4 3,-0.6 0.512 77.3 103.4 -76.1 -2.3 -42.3 -3.8 9.7 70 70 A A H 3> S+ 0 0 45 1,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.857 81.1 51.2 -44.7 -48.5 -44.1 -2.3 6.7 71 71 A Y H <> S+ 0 0 61 -3,-0.6 4,-0.6 1,-0.2 -1,-0.3 0.907 110.0 50.3 -59.4 -41.3 -42.0 0.9 6.8 72 72 A L H X4>S+ 0 0 0 -3,-0.6 5,-2.2 -4,-0.3 3,-1.1 0.931 109.9 51.1 -63.9 -40.3 -38.8 -1.3 6.9 73 73 A H H ><5S+ 0 0 84 -4,-2.4 3,-1.9 1,-0.3 -2,-0.2 0.853 98.8 62.1 -64.8 -36.3 -40.1 -3.3 3.9 74 74 A E H 3<5S+ 0 0 154 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.724 112.9 40.2 -60.3 -20.0 -40.9 -0.2 1.7 75 75 A N T <<5S- 0 0 49 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.245 117.3-115.3-112.1 10.1 -37.1 0.4 2.0 76 76 A N T < 5 + 0 0 125 -3,-1.9 2,-0.6 1,-0.2 -3,-0.2 0.904 63.1 149.6 50.8 50.7 -36.2 -3.3 1.6 77 77 A V < + 0 0 1 -5,-2.2 -1,-0.2 -8,-0.2 3,-0.2 -0.968 16.7 173.6-110.2 116.7 -34.7 -3.5 5.2 78 78 A T > + 0 0 73 -2,-0.6 3,-1.6 1,-0.1 4,-0.4 0.288 40.0 112.6-111.3 8.8 -35.2 -7.1 6.3 79 79 A I T 3 S+ 0 0 70 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.635 84.3 44.4 -60.3 -14.1 -33.4 -7.2 9.7 80 80 A W T >> S+ 0 0 14 -3,-0.2 3,-1.2 1,-0.1 4,-1.1 0.442 83.7 95.9-109.4 0.8 -36.6 -7.7 11.6 81 81 A D T <4 S+ 0 0 68 -3,-1.6 3,-0.4 1,-0.3 -2,-0.1 0.850 74.4 66.2 -55.4 -42.3 -38.3 -10.3 9.3 82 82 A E T 34 S+ 0 0 149 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.807 111.4 34.1 -49.5 -36.2 -37.0 -13.1 11.5 83 83 A W T <4 S+ 0 0 102 -3,-1.2 -1,-0.2 -4,-0.1 -2,-0.2 0.609 93.3 100.8-102.2 -14.9 -39.3 -11.9 14.3 84 84 A A < - 0 0 25 -4,-1.1 6,-0.2 -3,-0.4 2,-0.1 -0.352 63.9-129.8 -73.8 154.1 -42.4 -10.5 12.7 85 85 A D > - 0 0 65 4,-1.6 3,-2.0 -2,-0.1 -1,-0.1 -0.303 45.0 -78.9 -91.4-178.8 -45.6 -12.4 12.5 86 86 A E T 3 S+ 0 0 179 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.812 134.9 49.0 -55.5 -31.4 -47.7 -12.9 9.2 87 87 A N T 3 S- 0 0 123 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.603 121.0-109.7 -83.0 -10.7 -49.1 -9.4 9.5 88 88 A G < + 0 0 8 -3,-2.0 -19,-2.8 1,-0.3 2,-0.3 0.656 69.6 145.7 92.0 14.9 -45.6 -8.0 10.1 89 89 A D B -F 68 0B 64 -21,-0.2 -4,-1.6 1,-0.1 -1,-0.3 -0.692 32.9-175.4 -91.2 142.2 -46.2 -7.2 13.8 90 90 A L - 0 0 3 -23,-1.5 52,-3.0 1,-0.4 53,-0.3 0.407 42.3-120.6-111.2 -6.3 -43.5 -7.5 16.5 91 91 A G - 0 0 22 -24,-0.2 2,-2.3 50,-0.2 -1,-0.4 -0.369 64.9 -28.1 89.8-176.1 -45.6 -6.6 19.5 92 92 A P S S+ 0 0 12 0, 0.0 49,-0.2 0, 0.0 5,-0.2 -0.179 89.4 147.5 -71.8 52.2 -44.9 -3.7 21.8 93 93 A V >> - 0 0 2 -2,-2.3 3,-1.7 47,-0.1 4,-1.2 0.086 61.9 -43.2 -75.1-169.2 -41.1 -3.6 21.2 94 94 A Y H 3> S+ 0 0 9 1,-0.3 4,-2.5 2,-0.2 3,-0.3 0.659 130.0 47.8 -21.3 -71.7 -38.7 -0.5 21.2 95 95 A G H 3> S+ 0 0 1 -29,-0.3 4,-1.9 1,-0.2 5,-0.3 0.828 111.8 51.5 -49.9 -38.2 -40.6 2.2 19.2 96 96 A K H <> S+ 0 0 48 -3,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.916 112.8 44.1 -69.1 -40.2 -43.8 1.6 21.2 97 97 A Q H X S+ 0 0 0 -4,-1.2 4,-0.6 -3,-0.3 14,-0.3 0.866 114.3 51.0 -71.5 -34.9 -42.1 1.9 24.6 98 98 A W H < S+ 0 0 0 -4,-2.5 14,-1.4 -5,-0.2 13,-1.4 0.873 127.0 20.7 -67.2 -41.3 -40.1 5.0 23.5 99 99 A R H < S+ 0 0 55 -4,-1.9 -2,-0.2 11,-0.2 -3,-0.2 0.614 137.4 22.6-105.4 -19.9 -43.0 6.9 22.1 100 100 A A H < + 0 0 24 -4,-2.4 10,-0.2 -5,-0.3 -2,-0.2 -0.218 63.3 176.5-150.4 53.4 -46.1 5.4 23.8 101 101 A W E < -G 109 0C 66 8,-2.2 8,-3.3 -4,-0.6 2,-0.4 -0.455 34.1-130.0 -60.7 117.9 -45.3 3.6 27.1 102 102 A P E -G 108 0C 28 0, 0.0 6,-0.2 0, 0.0 -1,-0.1 -0.587 19.9-154.5 -80.3 132.1 -48.8 2.6 28.3 103 103 A T > - 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