==== 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 06-FEB-02 1KZJ . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR T.A.FRITZ,L.LIU,J.S.FINER-MOORE,R.M.STROUD . 1587 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 59425.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1099 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 78 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 246 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 . 12 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 153 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 168 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 376 23.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 1.8 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 2 4 0 9 2 1 1 10 1 6 0 0 0 0 4 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 6 12 6 0 0 0 6 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 12 0 0 0 6 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,-2.8 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 163.2 13.6 43.6 -0.5 2 2 A K H > + 0 0 124 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.861 360.0 47.2 -50.4 -50.6 16.6 45.8 0.0 3 3 A Q H > S+ 0 0 51 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.897 115.8 47.8 -62.0 -39.8 19.4 43.2 0.3 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.930 112.4 46.4 -65.9 -49.7 18.1 41.4 -2.7 5 5 A L H X S+ 0 0 19 -4,-2.8 4,-2.2 1,-0.2 5,-0.2 0.894 112.0 52.7 -62.8 -37.8 17.8 44.5 -4.8 6 6 A E H X S+ 0 0 104 -4,-2.6 4,-2.2 -5,-0.3 -1,-0.2 0.837 106.8 52.4 -67.9 -30.9 21.2 45.6 -3.7 7 7 A L H X S+ 0 0 0 -4,-1.5 4,-2.2 2,-0.2 -1,-0.2 0.878 107.7 52.5 -70.3 -36.8 22.6 42.2 -4.8 8 8 A M H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.967 112.4 43.6 -60.6 -50.9 21.0 42.6 -8.2 9 9 A Q H X S+ 0 0 87 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.884 109.9 58.2 -64.3 -36.2 22.7 46.0 -8.7 10 10 A K H X S+ 0 0 63 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.936 108.2 44.5 -60.4 -45.6 25.9 44.6 -7.3 11 11 A V H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.937 112.4 53.2 -62.7 -45.4 26.1 41.9 -10.0 12 12 A L H < S+ 0 0 33 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.886 113.4 44.1 -56.0 -41.4 25.1 44.5 -12.6 13 13 A D H < S+ 0 0 112 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.936 132.8 11.4 -72.8 -50.7 28.0 46.8 -11.5 14 14 A E H < S+ 0 0 133 -4,-2.5 -2,-0.2 -5,-0.2 2,-0.2 -0.013 91.2 124.4-121.9 32.2 30.9 44.4 -11.1 15 15 A G < - 0 0 19 -4,-1.7 2,-0.4 -3,-0.1 14,-0.2 -0.525 50.9-135.2 -87.0 159.2 29.7 41.1 -12.7 16 16 A T E -A 28 0A 37 12,-2.5 12,-2.3 -2,-0.2 2,-0.3 -0.937 21.5-111.1-117.1 138.3 31.7 39.4 -15.5 17 17 A Q E +A 27 0A 170 -2,-0.4 2,-0.4 10,-0.2 10,-0.2 -0.490 47.6 172.9 -66.6 127.5 30.2 38.0 -18.6 18 18 A K E -A 26 0A 14 8,-2.2 8,-2.2 -2,-0.3 2,-0.0 -0.998 29.6-129.4-142.6 136.1 30.6 34.3 -18.4 19 19 A N - 0 0 119 -2,-0.4 2,-0.3 6,-0.2 3,-0.0 -0.305 35.2-166.3 -74.0 166.5 29.4 31.4 -20.5 20 20 A D > - 0 0 16 1,-0.1 3,-0.9 -2,-0.0 370,-0.1 -0.962 36.4 -88.0-153.8 171.3 27.6 28.5 -18.8 21 21 A R T 3 S+ 0 0 125 -2,-0.3 -1,-0.1 1,-0.3 243,-0.1 0.867 123.1 48.8 -44.2 -51.7 26.2 25.0 -18.8 22 22 A T T 3 S- 0 0 29 1,-0.1 -1,-0.3 241,-0.1 242,-0.2 0.804 105.3-129.8 -64.9 -28.2 22.8 26.1 -20.1 23 23 A G S < S+ 0 0 66 -3,-0.9 -2,-0.1 240,-0.1 -1,-0.1 0.663 77.7 114.6 85.8 16.8 24.5 28.1 -22.8 24 24 A T S S- 0 0 40 240,-0.0 -5,-0.1 1,-0.0 -3,-0.1 0.763 72.6-126.4 -89.7 -29.7 22.4 31.1 -22.0 25 25 A G - 0 0 15 185,-0.1 185,-2.6 184,-0.1 186,-0.3 0.291 25.1-154.4 90.1 139.1 25.2 33.4 -20.7 26 26 A T E -AB 18 209A 6 -8,-2.2 -8,-2.2 183,-0.3 2,-0.5 -0.866 19.9-131.8-139.7 173.5 25.4 35.2 -17.4 27 27 A L E +AB 17 208A 29 181,-2.0 181,-2.1 -2,-0.3 2,-0.3 -0.995 46.1 178.1-126.6 115.3 26.9 38.2 -15.7 28 28 A S E -AB 16 207A 1 -12,-2.3 -12,-2.5 -2,-0.5 2,-0.3 -0.938 32.3-167.1-135.6 155.7 28.4 36.9 -12.4 29 29 A I E - B 0 206A 13 177,-2.4 177,-1.8 -2,-0.3 2,-0.5 -0.873 27.6-129.6-122.9 155.1 30.3 37.8 -9.3 30 30 A F E S+ B 0 205A 6 -2,-0.3 175,-0.2 175,-0.2 174,-0.1 -0.950 71.4 13.8-114.3 125.6 31.9 35.2 -7.0 31 31 A G E + 0 0 1 173,-2.4 2,-0.3 -2,-0.5 173,-0.2 0.684 65.2 162.1 83.6 116.4 31.3 35.2 -3.3 32 32 A H E - B 0 203A 20 171,-1.3 171,-2.8 -3,-0.1 2,-0.3 -0.983 15.5-162.3-160.4 158.1 28.6 37.3 -1.6 33 33 A Q E + B 0 202A 42 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.989 10.4 167.6-152.3 139.8 26.7 37.6 1.7 34 34 A M E - B 0 201A 15 167,-2.3 167,-3.1 -2,-0.3 2,-0.3 -0.974 19.2-140.5-146.3 159.3 23.6 39.2 3.2 35 35 A R E - B 0 200A 81 -2,-0.3 2,-0.4 165,-0.2 165,-0.2 -0.930 6.5-165.4-127.4 146.4 21.6 38.9 6.4 36 36 A F E - B 0 199A 6 163,-0.9 163,-2.3 -2,-0.3 2,-1.2 -0.975 16.4-145.7-131.9 116.8 17.9 38.9 7.2 37 37 A N E > - B 0 198A 58 -2,-0.4 3,-3.3 161,-0.2 161,-0.2 -0.731 13.1-154.3 -81.3 102.7 16.8 39.3 10.8 38 38 A L G > S+ 0 0 5 159,-1.7 3,-1.4 -2,-1.2 -1,-0.2 0.705 89.2 70.7 -52.3 -19.4 13.7 37.1 10.7 39 39 A Q G 3 S+ 0 0 107 158,-0.3 -1,-0.3 1,-0.3 3,-0.1 0.583 89.3 62.6 -76.2 -7.2 12.3 39.2 13.5 40 40 A D G < S- 0 0 118 -3,-3.3 187,-0.3 1,-0.4 -1,-0.3 0.438 125.2 -65.9 -94.1 -0.5 11.8 42.0 11.0 41 41 A G < - 0 0 15 -3,-1.4 -1,-0.4 -4,-0.2 188,-0.2 -0.425 65.8 -59.1 130.2 154.3 9.4 40.0 8.9 42 42 A F - 0 0 1 186,-1.8 2,-2.3 -2,-0.2 137,-0.1 -0.503 56.2-121.6 -66.7 124.2 9.3 36.9 6.6 43 43 A P + 0 0 2 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.390 56.3 147.5 -69.7 73.9 11.9 37.6 3.9 44 44 A L - 0 0 2 -2,-2.3 6,-0.1 184,-0.1 132,-0.1 -0.920 53.9-111.9-114.6 107.5 9.6 37.3 0.8 45 45 A V - 0 0 3 -2,-0.6 5,-0.2 130,-0.2 3,-0.1 0.036 31.3-176.1 -36.2 133.1 10.5 39.5 -2.1 46 46 A T + 0 0 0 179,-0.1 209,-3.4 1,-0.1 -1,-0.1 0.613 66.7 83.9-110.5 -19.6 8.0 42.2 -2.7 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.2 1,-0.1 -1,-0.1 0.336 110.1 16.3 -70.1 13.3 9.3 43.9 -5.8 48 48 A K S S- 0 0 18 -3,-0.1 209,-0.3 207,-0.1 -1,-0.1 -0.802 97.5 -93.1-178.0 137.4 7.5 41.1 -7.7 49 49 A R - 0 0 106 206,-0.8 209,-0.4 -2,-0.2 2,-0.4 -0.341 41.1-166.2 -62.5 137.6 4.7 38.7 -6.7 50 50 A C - 0 0 22 -5,-0.2 2,-1.2 207,-0.1 3,-0.1 -0.970 22.4-129.1-126.8 142.3 6.0 35.3 -5.4 51 51 A H >> - 0 0 74 -2,-0.4 4,-1.0 1,-0.2 3,-1.0 -0.710 20.9-176.5 -94.9 90.0 4.0 32.1 -4.8 52 52 A L H 3> S+ 0 0 20 -2,-1.2 4,-2.1 1,-0.3 -1,-0.2 0.729 78.1 72.8 -56.3 -20.5 4.9 31.1 -1.3 53 53 A R H 3> S+ 0 0 36 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.937 94.5 46.4 -62.7 -50.0 2.7 28.1 -2.0 54 54 A S H <> S+ 0 0 21 -3,-1.0 4,-1.6 1,-0.2 -1,-0.2 0.825 110.8 55.3 -63.4 -30.7 5.2 26.4 -4.3 55 55 A I H X S+ 0 0 3 -4,-1.0 4,-1.9 2,-0.2 -1,-0.2 0.912 105.6 50.8 -68.2 -43.0 8.0 27.1 -1.8 56 56 A I H X S+ 0 0 8 -4,-2.1 4,-2.9 1,-0.2 5,-0.3 0.942 109.8 49.8 -60.6 -47.9 6.2 25.3 1.0 57 57 A H H X S+ 0 0 1 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.869 108.7 52.0 -59.7 -39.4 5.6 22.2 -1.0 58 58 A E H X S+ 0 0 11 -4,-1.6 4,-1.2 2,-0.2 -1,-0.2 0.885 113.2 45.8 -65.4 -38.0 9.2 22.0 -2.1 59 59 A L H X S+ 0 0 1 -4,-1.9 4,-2.5 2,-0.2 3,-0.5 0.938 112.8 46.8 -70.3 -49.4 10.3 22.2 1.5 60 60 A L H < S+ 0 0 9 -4,-2.9 4,-0.5 1,-0.2 -2,-0.2 0.861 109.9 57.9 -60.0 -31.8 7.8 19.7 2.9 61 61 A W H <>S+ 0 0 9 -4,-2.0 5,-1.8 -5,-0.3 3,-0.3 0.839 108.1 45.9 -64.7 -36.7 8.9 17.5 -0.1 62 62 A F H ><5S+ 0 0 0 -4,-1.2 3,-2.9 -3,-0.5 -2,-0.2 0.938 105.5 58.5 -71.2 -49.9 12.5 17.7 1.2 63 63 A L T 3<5S+ 0 0 2 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.573 105.0 52.0 -59.5 -10.5 11.6 16.9 4.8 64 64 A Q T 3 5S- 0 0 104 -4,-0.5 -1,-0.3 -3,-0.3 -2,-0.2 0.415 112.8-121.1-103.9 -2.0 10.1 13.7 3.8 65 65 A G T < 5 + 0 0 20 -3,-2.9 2,-0.3 1,-0.2 -3,-0.2 0.731 60.0 152.3 69.3 24.2 13.2 12.7 1.9 66 66 A D < + 0 0 61 -5,-1.8 29,-0.4 29,-0.1 -1,-0.2 -0.624 24.6 174.1 -88.5 145.2 11.3 12.4 -1.4 67 67 A T + 0 0 23 -2,-0.3 23,-1.8 28,-0.1 24,-0.5 0.131 50.4 95.3-136.0 20.1 13.1 13.0 -4.7 68 68 A N B > -F 89 0B 33 21,-0.2 3,-1.1 22,-0.1 4,-0.4 -0.971 69.9-138.6-114.6 124.5 10.4 12.2 -7.3 69 69 A I T 3> S+ 0 0 9 19,-2.4 4,-2.8 -2,-0.5 5,-0.3 0.552 83.6 97.5 -60.9 -6.3 8.4 15.2 -8.6 70 70 A A H 3> S+ 0 0 46 18,-0.3 4,-2.0 1,-0.3 -1,-0.2 0.917 83.8 46.7 -46.9 -54.4 5.2 13.1 -8.4 71 71 A Y H <4 S+ 0 0 49 -3,-1.1 4,-0.5 1,-0.2 -1,-0.3 0.856 110.9 54.5 -58.6 -35.8 4.3 14.5 -5.0 72 72 A L H >4>S+ 0 0 0 -4,-0.4 5,-2.6 -3,-0.3 3,-1.7 0.935 107.1 48.1 -65.3 -45.5 5.1 18.0 -6.4 73 73 A H H ><5S+ 0 0 53 -4,-2.8 3,-2.4 1,-0.3 -1,-0.2 0.841 100.1 68.3 -62.8 -30.6 2.7 17.5 -9.3 74 74 A E T 3<5S+ 0 0 146 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.742 110.3 35.3 -58.2 -23.1 0.1 16.3 -6.8 75 75 A N T < 5S- 0 0 29 -3,-1.7 -1,-0.3 -4,-0.5 -2,-0.2 -0.016 121.9-103.9-120.8 27.1 0.2 19.9 -5.6 76 76 A N T < 5 + 0 0 18 -3,-2.4 2,-0.7 1,-0.2 -3,-0.2 0.770 69.7 148.2 58.3 30.3 0.6 21.6 -9.0 77 77 A V < + 0 0 0 -5,-2.6 3,-0.3 -8,-0.2 -1,-0.2 -0.878 20.5 175.9-101.9 117.3 4.3 22.3 -8.5 78 78 A T > + 0 0 47 -2,-0.7 3,-1.3 1,-0.2 4,-0.4 0.235 43.4 112.4-103.2 10.9 6.3 22.2 -11.7 79 79 A I T 3 S+ 0 0 12 1,-0.2 -1,-0.2 2,-0.1 3,-0.1 0.651 83.3 43.6 -61.8 -15.9 9.7 23.3 -10.6 80 80 A G T >> S+ 0 0 6 -3,-0.3 4,-2.2 1,-0.1 3,-1.7 0.483 85.6 99.0-106.8 -2.7 11.3 19.9 -11.2 81 81 A D T <4 S+ 0 0 21 -3,-1.3 -2,-0.1 1,-0.3 -1,-0.1 0.797 76.3 54.3 -52.9 -41.5 9.6 19.3 -14.6 82 82 A E T 34 S+ 0 0 38 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.406 121.5 28.5 -79.6 5.3 12.5 20.4 -16.9 83 83 A W T <4 S+ 0 0 35 -3,-1.7 -2,-0.2 2,-0.1 -1,-0.2 0.549 91.2 99.6-136.7 -19.1 14.9 18.0 -15.2 84 84 A A < - 0 0 20 -4,-2.2 6,-0.2 1,-0.1 2,-0.1 -0.343 68.8-124.2 -69.6 156.6 13.1 15.0 -13.8 85 85 A D > - 0 0 65 4,-1.7 3,-3.5 1,-0.0 4,-0.1 -0.368 42.0 -74.1 -93.1 179.7 13.1 11.8 -16.0 86 86 A E T 3 S+ 0 0 176 1,-0.3 -2,-0.1 2,-0.2 -1,-0.0 0.701 135.4 49.0 -45.2 -29.1 10.2 9.8 -17.3 87 87 A N T 3 S- 0 0 108 2,-0.1 -1,-0.3 -18,-0.0 -17,-0.2 0.210 120.7-108.7 -98.3 14.8 9.5 8.4 -13.9 88 88 A G S < S+ 0 0 8 -3,-3.5 -19,-2.4 1,-0.2 2,-0.5 0.735 71.7 148.2 65.8 23.1 9.7 11.9 -12.3 89 89 A D B +F 68 0B 59 -21,-0.2 -4,-1.7 1,-0.1 -1,-0.2 -0.795 29.6 174.5 -96.2 129.8 13.0 10.9 -10.7 90 90 A L - 0 0 13 -23,-1.8 52,-3.6 -2,-0.5 53,-0.3 0.628 49.9-116.8-100.8 -22.7 15.7 13.6 -10.2 91 91 A G - 0 0 18 -24,-0.5 2,-2.6 50,-0.2 -1,-0.4 -0.628 57.6 -28.5 113.3-174.1 18.0 11.2 -8.3 92 92 A P S S+ 0 0 24 0, 0.0 49,-0.2 0, 0.0 48,-0.1 -0.406 91.5 141.9 -78.1 68.3 19.3 11.2 -4.7 93 93 A V >> - 0 0 1 -2,-2.6 4,-1.4 47,-0.1 3,-1.1 -0.134 64.0 -33.6 -94.3-166.8 19.1 14.9 -4.4 94 94 A Y H 3> S+ 0 0 21 1,-0.3 4,-2.4 2,-0.2 3,-0.2 0.642 133.2 46.1 -14.2 -73.4 18.2 17.3 -1.5 95 95 A G H 3> S+ 0 0 1 -29,-0.4 4,-2.3 1,-0.2 5,-0.5 0.895 112.0 48.9 -47.1 -54.4 15.6 15.1 0.1 96 96 A K H <> S+ 0 0 55 -3,-1.1 4,-2.5 -5,-0.3 -1,-0.2 0.899 115.8 43.5 -56.6 -43.5 17.5 11.8 0.1 97 97 A Q H X S+ 0 0 0 -4,-1.4 4,-0.5 -3,-0.2 14,-0.4 0.826 112.4 54.9 -71.7 -31.3 20.6 13.4 1.5 98 98 A W H < S+ 0 0 1 -4,-2.4 14,-1.5 -5,-0.3 13,-0.7 0.876 127.0 16.0 -69.2 -41.2 18.6 15.4 4.1 99 99 A R H < S+ 0 0 51 -4,-2.3 -2,-0.2 11,-0.2 -3,-0.2 0.669 138.5 24.7-107.6 -23.3 16.8 12.4 5.6 100 100 A A H < + 0 0 23 -4,-2.5 10,-0.2 -5,-0.5 -2,-0.2 -0.352 59.5 177.3-147.8 66.8 18.8 9.4 4.4 101 101 A W E < -G 109 0C 3 8,-2.3 8,-3.0 -4,-0.5 2,-0.5 -0.558 33.5-130.7 -68.8 120.0 22.5 9.9 3.5 102 102 A P E -G 108 0C 12 0, 0.0 6,-0.2 0, 0.0 299,-0.2 -0.653 17.2-152.5 -80.9 120.0 23.8 6.4 2.6 103 103 A T > - 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