==== 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 27-NOV-07 3BGX . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR S.A.ROBERTS,W.R.MONTFORT . 265 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12635.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 69.4 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 . 41 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 . 2 0.8 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 . 29 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 24.9 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 0 2 0 0 0 0 0 0 1 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 2 1 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 X > 0 0 5 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 153.1 60.3 14.9 46.6 2 2 A K H > + 0 0 148 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.901 360.0 46.4 -55.6 -54.6 62.8 12.7 44.9 3 3 A Q H > S+ 0 0 68 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.903 114.4 51.0 -56.4 -42.1 60.3 10.2 43.3 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.925 110.3 45.4 -65.5 -46.5 58.2 13.2 42.1 5 5 A L H X S+ 0 0 21 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.898 109.6 56.9 -65.7 -37.2 61.1 15.1 40.4 6 6 A E H X S+ 0 0 119 -4,-2.5 4,-2.3 -5,-0.3 -1,-0.2 0.901 107.4 48.9 -57.1 -42.5 62.3 11.8 38.8 7 7 A L H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.917 109.2 52.1 -62.2 -48.2 58.8 11.4 37.2 8 8 A M H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.930 112.1 46.2 -50.3 -52.4 58.9 15.0 36.0 9 9 A Q H X S+ 0 0 81 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.900 110.4 52.6 -57.2 -48.4 62.3 14.5 34.3 10 10 A K H X S+ 0 0 59 -4,-2.3 4,-3.0 1,-0.2 5,-0.4 0.884 108.3 50.8 -56.2 -42.6 61.2 11.1 32.8 11 11 A V H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.898 112.5 47.6 -64.2 -38.4 58.1 12.8 31.2 12 12 A L H < S+ 0 0 34 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.940 120.2 36.8 -64.6 -45.5 60.4 15.5 29.8 13 13 A D H < S+ 0 0 117 -4,-2.8 -2,-0.2 1,-0.1 -3,-0.2 0.828 133.6 22.2 -77.4 -36.9 63.0 13.0 28.4 14 14 A E H < S+ 0 0 127 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.463 91.3 115.4-111.7 -6.9 60.6 10.2 27.3 15 15 A G < - 0 0 18 -4,-1.8 2,-0.3 -5,-0.4 14,-0.2 -0.338 52.9-142.7 -70.1 146.7 57.2 11.8 26.8 16 16 A T E -A 28 0A 91 12,-2.1 12,-2.5 -2,-0.0 2,-0.3 -0.813 25.9-103.1-104.9 152.3 55.6 12.0 23.4 17 17 A Q E +A 27 0A 174 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.574 48.5 172.4 -74.8 136.3 53.6 15.0 22.1 18 18 A K E -A 26 0A 104 8,-2.1 8,-2.7 -2,-0.3 2,-0.1 -0.996 30.4-128.9-149.9 133.7 49.9 14.3 22.2 19 19 A N - 0 0 151 -2,-0.3 2,-0.3 6,-0.2 3,-0.0 -0.375 34.3-160.7 -73.1 167.9 46.8 16.4 21.7 20 20 A D > - 0 0 39 -2,-0.1 3,-2.7 1,-0.1 5,-0.1 -0.981 34.2 -92.7-153.3 160.6 44.2 16.2 24.4 21 21 A R T 3 S+ 0 0 165 -2,-0.3 -1,-0.1 1,-0.3 243,-0.0 0.804 121.1 52.8 -36.2 -46.5 40.5 16.8 25.3 22 22 A T T 3 S- 0 0 28 1,-0.1 -1,-0.3 241,-0.1 242,-0.2 0.520 105.2-125.0 -78.8 -5.8 41.3 20.4 26.5 23 23 A G S < S+ 0 0 68 -3,-2.7 -2,-0.1 240,-0.1 -1,-0.1 0.475 83.0 109.2 75.7 2.3 43.1 21.5 23.3 24 24 A T S S- 0 0 39 -4,-0.0 -3,-0.1 -5,-0.0 -5,-0.1 0.860 73.8-130.3 -77.4 -40.0 46.2 22.5 25.3 25 25 A G - 0 0 13 185,-0.1 185,-2.4 -5,-0.1 186,-0.3 0.254 23.1-151.1 92.0 139.2 48.6 19.7 24.2 26 26 A T E -AB 18 209A 11 -8,-2.7 -8,-2.1 183,-0.2 2,-0.5 -0.900 22.1-126.1-137.1 162.9 50.7 17.5 26.4 27 27 A L E -AB 17 208A 35 181,-2.5 181,-2.7 -2,-0.3 2,-0.4 -0.992 47.2-172.3-105.4 128.6 53.9 15.5 26.8 28 28 A S E -AB 16 207A 9 -12,-2.5 -12,-2.1 -2,-0.5 2,-0.3 -0.956 27.0-177.2-134.8 132.9 52.7 12.0 27.8 29 29 A I E - B 0 206A 17 177,-2.5 177,-2.6 -2,-0.4 2,-0.5 -0.850 24.2-134.2-111.5 166.5 54.0 8.7 29.0 30 30 A F E + B 0 205A 160 -2,-0.3 175,-0.2 1,-0.2 174,-0.1 -0.957 68.1 10.8-124.8 114.1 51.8 5.6 29.7 31 31 A G E + 0 0 38 173,-2.1 2,-0.3 -2,-0.5 -1,-0.2 0.740 61.6 158.7 93.5 110.8 52.3 3.5 32.8 32 32 A H E - B 0 203A 39 171,-1.2 171,-2.6 -3,-0.1 2,-0.3 -0.981 15.6-163.3-157.5 154.7 54.4 4.4 35.8 33 33 A Q E + B 0 202A 109 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.998 9.0 172.3-144.0 143.9 54.6 3.4 39.4 34 34 A M E - B 0 201A 14 167,-2.3 167,-2.8 -2,-0.3 2,-0.4 -0.990 16.8-142.4-150.0 163.3 56.1 4.7 42.5 35 35 A R E - B 0 200A 130 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.947 5.1-164.5-134.4 138.0 56.0 3.9 46.2 36 36 A F E - B 0 199A 7 163,-2.6 163,-2.6 -2,-0.4 2,-0.9 -0.987 15.4-145.5-123.4 121.8 56.1 6.0 49.4 37 37 A N E > - B 0 198A 61 -2,-0.5 3,-2.2 161,-0.2 4,-0.4 -0.781 12.3-154.5 -87.5 109.6 56.8 4.5 52.7 38 38 A L T 3 S+ 0 0 6 159,-2.6 3,-0.5 -2,-0.9 -1,-0.2 0.629 88.0 66.8 -66.6 -12.6 54.6 6.5 55.0 39 39 A Q T 3 S+ 0 0 100 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.673 92.4 61.7 -78.1 -17.1 56.8 5.9 58.0 40 40 A D S < S- 0 0 113 -3,-2.2 187,-0.2 1,-0.3 -1,-0.2 0.605 124.5 -67.9 -82.7 -14.1 59.6 7.9 56.4 41 41 A G - 0 0 7 -3,-0.5 -1,-0.3 -4,-0.4 188,-0.2 -0.708 60.9 -58.6 143.4 167.1 57.3 11.0 56.4 42 42 A F - 0 0 5 186,-2.5 2,-2.3 -2,-0.2 137,-0.1 -0.656 51.9-129.1 -82.5 120.4 54.2 12.6 54.9 43 43 A P + 0 0 1 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.415 52.7 145.1 -78.4 74.2 54.7 12.8 51.2 44 44 A L - 0 0 0 -2,-2.3 132,-0.1 184,-0.1 -2,-0.0 -0.939 57.0-108.2-109.4 121.4 53.9 16.5 50.6 45 45 A V - 0 0 0 -2,-0.5 5,-0.4 130,-0.2 3,-0.0 -0.313 32.6-175.8 -50.2 131.1 55.9 18.1 47.8 46 46 A T + 0 0 0 179,-0.1 209,-3.0 1,-0.1 -1,-0.1 0.595 69.8 78.1-106.9 -14.7 58.5 20.6 49.2 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.496 110.2 21.6 -79.4 -2.4 59.9 21.9 45.9 48 48 A K S S- 0 0 1 209,-0.0 2,-0.4 207,-0.0 209,-0.3 -0.937 94.5-101.2-151.1 150.7 56.8 24.1 45.7 49 49 A R - 0 0 139 206,-0.5 2,-0.4 -2,-0.3 209,-0.3 -0.545 36.8-155.6 -73.7 123.8 54.3 25.3 48.3 50 50 A C - 0 0 3 -5,-0.4 2,-1.3 -2,-0.4 3,-0.1 -0.812 20.7-118.3 -97.7 137.6 51.1 23.2 48.3 51 51 A H >> - 0 0 80 -2,-0.4 4,-1.6 1,-0.2 3,-0.6 -0.585 29.3-175.8 -78.4 95.5 47.8 24.6 49.6 52 52 A L H 3> S+ 0 0 37 -2,-1.3 4,-2.7 1,-0.2 5,-0.3 0.851 77.6 65.1 -60.7 -34.1 47.0 22.2 52.5 53 53 A R H 3> S+ 0 0 79 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.910 105.0 43.7 -55.3 -45.7 43.7 23.8 53.1 54 54 A S H <> S+ 0 0 0 -3,-0.6 4,-1.8 2,-0.2 -1,-0.2 0.880 113.5 51.8 -68.6 -39.6 42.4 22.7 49.7 55 55 A I H X S+ 0 0 2 -4,-1.6 4,-1.7 2,-0.2 -2,-0.2 0.967 112.8 42.5 -62.1 -53.1 43.8 19.2 50.0 56 56 A I H X S+ 0 0 7 -4,-2.7 4,-2.1 1,-0.2 5,-0.2 0.949 115.0 48.6 -63.5 -49.8 42.3 18.4 53.4 57 57 A H H X S+ 0 0 6 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.2 0.829 107.5 55.6 -59.6 -35.2 38.9 19.9 52.6 58 58 A E H X S+ 0 0 3 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.919 109.9 47.0 -63.3 -42.4 38.5 18.1 49.3 59 59 A L H X S+ 0 0 2 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.914 112.0 48.4 -65.4 -43.0 39.1 14.8 51.1 60 60 A L H X S+ 0 0 12 -4,-2.1 4,-1.0 1,-0.2 -1,-0.2 0.870 111.0 53.2 -66.5 -34.5 36.6 15.6 53.9 61 61 A W H >X>S+ 0 0 2 -4,-2.2 5,-1.5 -5,-0.2 3,-0.6 0.922 107.4 49.4 -61.1 -50.4 34.2 16.5 51.2 62 62 A F H ><5S+ 0 0 0 -4,-2.4 3,-1.4 1,-0.2 -2,-0.2 0.926 108.9 55.4 -53.3 -44.4 34.6 13.2 49.3 63 63 A L H 3<5S+ 0 0 1 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.718 102.9 53.2 -68.2 -24.4 34.0 11.4 52.6 64 64 A Q H <<5S- 0 0 109 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.531 113.3-117.4 -85.9 -5.5 30.7 13.0 53.3 65 65 A G T <<5 + 0 0 23 -3,-1.4 2,-0.2 -4,-0.6 -3,-0.2 0.671 61.8 151.7 83.7 18.8 29.4 11.9 49.9 66 66 A D < + 0 0 53 -5,-1.5 29,-0.4 1,-0.1 -1,-0.3 -0.579 26.8 173.1 -89.3 138.1 29.0 15.5 48.6 67 67 A T + 0 0 23 -2,-0.2 23,-1.7 28,-0.1 2,-0.4 0.198 55.6 94.2-124.5 11.6 29.3 16.4 45.0 68 68 A N B > S-F 89 0B 38 21,-0.2 3,-0.7 22,-0.1 4,-0.3 -0.869 72.5-136.4-105.3 143.7 28.1 20.1 45.3 69 69 A I T 3> S+ 0 0 12 19,-2.9 4,-2.2 -2,-0.4 3,-0.3 0.494 81.3 95.9 -83.2 0.5 30.8 22.7 45.7 70 70 A A H 3> S+ 0 0 50 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.903 83.4 52.1 -55.8 -46.9 28.9 24.7 48.5 71 71 A Y H <> S+ 0 0 55 -3,-0.7 4,-0.8 1,-0.2 -1,-0.2 0.881 109.9 49.6 -56.9 -40.7 30.9 23.0 51.2 72 72 A L H >4>S+ 0 0 0 -4,-0.3 5,-3.0 -3,-0.3 3,-0.6 0.923 112.0 47.3 -65.7 -43.7 34.2 23.9 49.5 73 73 A H H ><5S+ 0 0 82 -4,-2.2 3,-2.0 1,-0.2 -2,-0.2 0.895 104.2 60.5 -63.6 -42.2 33.1 27.6 49.1 74 74 A E H 3<5S+ 0 0 154 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.804 113.3 40.3 -47.5 -34.3 32.0 27.7 52.8 75 75 A N T <<5S- 0 0 36 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.099 120.1-107.9-110.1 21.6 35.7 26.8 53.4 76 76 A N T < 5S+ 0 0 125 -3,-2.0 2,-0.5 1,-0.2 -3,-0.2 0.837 71.4 139.9 52.7 41.3 37.3 29.1 50.8 77 77 A V < + 0 0 0 -5,-3.0 -1,-0.2 -8,-0.2 3,-0.2 -0.967 20.7 169.8-114.6 126.9 38.3 26.3 48.5 78 78 A T > + 0 0 67 -2,-0.5 3,-1.4 1,-0.1 4,-0.3 0.219 39.0 114.4-123.2 15.0 37.8 27.0 44.8 79 79 A I T 3 S+ 0 0 11 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.602 82.4 43.2 -68.9 -14.4 39.6 24.1 43.1 80 80 A W T >> S+ 0 0 4 -3,-0.2 3,-1.2 1,-0.1 4,-0.6 0.312 81.8 102.7-111.2 6.1 36.4 22.6 41.5 81 81 A D G X4 S+ 0 0 59 -3,-1.4 3,-0.8 1,-0.3 -2,-0.1 0.823 70.4 63.1 -66.2 -34.1 34.6 25.8 40.3 82 82 A E G 34 S+ 0 0 94 -4,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.703 108.9 39.8 -67.2 -18.7 35.5 25.5 36.6 83 83 A W G <4 S+ 0 0 28 -3,-1.2 -1,-0.2 5,-0.1 -2,-0.2 0.468 91.5 102.6-109.4 -5.4 33.5 22.3 36.1 84 84 A A << - 0 0 23 -3,-0.8 6,-0.2 -4,-0.6 -16,-0.1 -0.517 66.4-127.6 -80.4 147.9 30.4 23.0 38.3 85 85 A D > - 0 0 86 4,-2.2 3,-2.5 -2,-0.2 -1,-0.1 -0.180 45.2 -75.8 -82.1-176.4 27.0 23.9 36.7 86 86 A E T 3 S+ 0 0 199 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.762 133.5 48.8 -59.8 -26.1 25.0 27.0 37.7 87 87 A N T 3 S- 0 0 126 2,-0.1 -1,-0.3 -18,-0.0 -3,-0.0 0.384 121.7-103.7 -91.9 4.2 23.8 25.3 41.0 88 88 A G S < S+ 0 0 11 -3,-2.5 -19,-2.9 1,-0.3 2,-0.3 0.583 73.6 145.4 85.0 15.0 27.3 24.3 42.0 89 89 A D B -F 68 0B 62 -21,-0.2 -4,-2.2 1,-0.1 -1,-0.3 -0.640 34.4-178.1 -93.3 140.8 26.7 20.6 41.0 90 90 A L - 0 0 4 -23,-1.7 52,-2.4 1,-0.4 53,-0.3 0.437 45.4-120.5-106.9 -4.5 29.3 18.3 39.6 91 91 A G - 0 0 23 50,-0.2 2,-2.5 -24,-0.2 -1,-0.4 -0.362 64.2 -29.3 78.6-174.3 27.1 15.2 39.1 92 92 A P S S+ 0 0 6 0, 0.0 49,-0.1 0, 0.0 5,-0.1 -0.305 88.8 149.2 -80.9 61.2 27.8 11.9 40.8 93 93 A V >> - 0 0 2 -2,-2.5 3,-1.6 47,-0.1 4,-1.2 0.036 62.2 -40.7 -76.3-170.9 31.6 12.2 41.0 94 94 A Y H 3> S+ 0 0 8 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.646 132.1 47.0 -21.8 -63.9 33.9 10.7 43.6 95 95 A G H 3> S+ 0 0 0 -29,-0.4 4,-2.1 1,-0.2 -1,-0.3 0.858 111.2 51.4 -62.2 -39.2 32.1 11.3 46.8 96 96 A K H <> S+ 0 0 45 -3,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.913 113.4 44.9 -63.6 -45.3 28.7 10.0 45.5 97 97 A Q H X S+ 0 0 0 -4,-1.2 4,-0.6 1,-0.2 14,-0.4 0.882 113.5 50.7 -67.1 -39.4 30.3 6.7 44.3 98 98 A W H < S+ 0 0 2 -4,-2.6 13,-1.5 -5,-0.2 14,-1.2 0.911 125.0 24.6 -63.0 -42.4 32.3 6.3 47.4 99 99 A R H < S+ 0 0 53 -4,-2.1 -2,-0.2 11,-0.2 -1,-0.2 0.641 137.1 16.6-101.3 -18.9 29.4 6.7 49.8 100 100 A A H < - 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