==== 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 23-SEP-00 1FWM . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.R.SOTELO-MUNDO,L.CHANGCHIEN,F.MALEY,W.R.MONTFORT . 530 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20720.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 365 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 78 14.7 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 . 4 0.8 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 . 52 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 129 24.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 2 1 1 2 0 0 2 2 2 0 0 0 0 0 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 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 4 2 0 0 2 0 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,-2.8 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 150.2 23.5 20.8 49.8 2 2 A K H > + 0 0 141 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.898 360.0 44.9 -46.9 -53.8 24.4 24.2 51.1 3 3 A Q H > S+ 0 0 64 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.897 114.2 49.3 -60.1 -43.2 25.4 25.6 47.6 4 4 A Y H > S+ 0 0 2 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.935 111.0 48.7 -62.5 -48.1 22.4 24.1 45.9 5 5 A L H X S+ 0 0 19 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.844 110.2 52.5 -61.3 -35.4 19.9 25.5 48.5 6 6 A E H X S+ 0 0 114 -4,-2.0 4,-1.3 -5,-0.3 -1,-0.2 0.846 106.8 52.8 -70.8 -33.5 21.6 28.9 48.2 7 7 A L H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 5,-0.2 0.932 109.4 49.6 -65.0 -45.0 21.2 28.8 44.4 8 8 A M H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 3,-0.2 0.944 109.8 49.2 -58.6 -50.7 17.5 28.0 44.8 9 9 A Q H X S+ 0 0 76 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.802 109.3 57.5 -59.9 -27.1 16.9 30.9 47.3 10 10 A K H X S+ 0 0 61 -4,-1.3 4,-2.9 2,-0.2 5,-0.4 0.916 104.4 45.8 -73.3 -43.2 18.7 33.1 44.8 11 11 A V H X S+ 0 0 0 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.856 113.2 53.2 -69.1 -29.0 16.5 32.5 41.8 12 12 A L H < S+ 0 0 31 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.857 115.8 39.2 -70.4 -35.0 13.5 33.0 44.1 13 13 A D H < S+ 0 0 115 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.830 133.6 19.5 -83.5 -36.9 14.9 36.4 45.3 14 14 A E H < S+ 0 0 122 -4,-2.9 -3,-0.2 -5,-0.1 -2,-0.2 0.465 93.7 121.0-115.1 -2.1 16.4 37.8 42.1 15 15 A G < - 0 0 21 -4,-1.7 2,-0.3 -5,-0.4 14,-0.2 -0.216 49.1-143.6 -67.2 153.2 14.6 35.8 39.4 16 16 A T E -A 28 0A 38 12,-2.2 12,-2.7 0, 0.0 2,-0.4 -0.872 25.7-107.3-113.4 146.7 12.4 37.3 36.6 17 17 A Q E +A 27 0A 163 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.612 46.9 170.7 -76.9 128.4 9.2 35.7 35.3 18 18 A K E -A 26 0A 12 8,-2.8 8,-2.9 -2,-0.4 2,-0.2 -0.913 28.2-128.4-134.5 161.1 9.7 34.3 31.8 19 19 A N - 0 0 109 -2,-0.3 2,-0.3 6,-0.2 0, 0.0 -0.684 25.6-160.0-103.2 160.8 7.7 32.1 29.4 20 20 A D > - 0 0 18 -2,-0.2 3,-0.7 370,-0.0 370,-0.1 -0.909 38.4 -86.7-139.2 169.3 9.1 29.0 27.7 21 21 A R T 3 S+ 0 0 128 -2,-0.3 369,-0.0 1,-0.2 -2,-0.0 0.568 124.7 49.2 -52.0 -10.5 8.5 26.8 24.8 22 22 A T T 3 S- 0 0 46 241,-0.0 -1,-0.2 0, 0.0 242,-0.1 0.818 104.9-122.7 -98.9 -38.0 6.0 24.7 26.9 23 23 A G S < S+ 0 0 60 -3,-0.7 -2,-0.1 240,-0.0 -4,-0.0 0.514 79.6 112.1 106.4 9.1 3.9 27.4 28.4 24 24 A T S S- 0 0 46 -4,-0.0 -5,-0.1 1,-0.0 -3,-0.0 0.893 70.5-134.7 -79.0 -43.7 4.5 26.6 32.0 25 25 A G - 0 0 8 185,-0.1 185,-2.7 184,-0.1 2,-0.3 0.155 16.6-140.0 96.6 143.4 6.4 29.7 32.9 26 26 A T E -AB 18 209A 4 -8,-2.9 -8,-2.8 183,-0.3 2,-0.5 -0.937 13.5-132.6-137.7 159.9 9.7 30.0 34.9 27 27 A L E -AB 17 208A 27 181,-2.8 181,-2.2 -2,-0.3 2,-0.4 -0.958 47.2-178.6-104.7 124.7 11.3 32.1 37.4 28 28 A S E -AB 16 207A 0 -12,-2.7 -12,-2.2 -2,-0.5 2,-0.3 -0.969 31.7-174.6-146.2 148.4 14.8 32.8 36.1 29 29 A I E - B 0 206A 13 177,-2.7 177,-2.4 -2,-0.4 2,-0.5 -0.796 24.1-133.7-120.0 164.8 18.2 34.3 36.6 30 30 A F E + B 0 205A 12 -2,-0.3 175,-0.2 1,-0.2 174,-0.2 -0.970 69.6 18.2-127.5 118.7 21.2 34.5 34.2 31 31 A G E + 0 0 2 173,-1.8 2,-0.3 -2,-0.5 -1,-0.2 0.691 61.1 155.3 93.0 109.0 24.7 33.6 35.2 32 32 A H E - B 0 203A 33 171,-1.2 171,-2.6 -3,-0.1 2,-0.3 -0.974 16.3-167.6-157.2 157.4 25.7 31.7 38.3 33 33 A Q E + B 0 202A 41 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.976 7.7 172.8-153.3 135.8 28.7 29.6 39.5 34 34 A M E - B 0 201A 14 167,-2.2 167,-3.4 -2,-0.3 2,-0.4 -0.987 18.1-140.8-143.7 150.9 29.3 27.3 42.4 35 35 A R E - B 0 200A 80 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.884 5.7-162.3-118.7 145.4 32.1 25.0 43.4 36 36 A F E - B 0 199A 5 163,-2.2 163,-2.5 -2,-0.4 2,-1.1 -0.983 14.1-146.3-126.2 119.0 32.1 21.5 44.9 37 37 A N E > - B 0 198A 53 -2,-0.5 3,-2.5 161,-0.2 4,-0.4 -0.752 12.7-155.3 -84.7 103.3 35.3 20.2 46.5 38 38 A L T 3 S+ 0 0 5 159,-1.9 3,-0.2 -2,-1.1 -1,-0.2 0.564 88.1 64.3 -56.8 -11.5 34.9 16.5 45.7 39 39 A Q T 3 S+ 0 0 100 158,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.646 89.9 66.2 -87.7 -13.0 37.2 15.5 48.6 40 40 A D S < S- 0 0 108 -3,-2.5 2,-0.2 1,-0.3 -1,-0.2 0.666 125.0 -72.2 -76.3 -17.2 34.6 16.9 51.1 41 41 A G - 0 0 9 -4,-0.4 -1,-0.3 -3,-0.2 188,-0.2 -0.761 63.9 -52.2 143.7 170.1 32.3 14.2 49.9 42 42 A F - 0 0 6 186,-2.8 2,-2.3 -2,-0.2 137,-0.1 -0.654 52.7-127.5 -79.9 121.2 30.2 13.1 47.0 43 43 A P + 0 0 1 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.363 54.9 140.9 -71.2 71.7 27.8 15.9 45.9 44 44 A L - 0 0 0 -2,-2.3 132,-0.1 184,-0.1 -2,-0.1 -0.962 58.8-110.2-112.7 118.3 24.4 14.1 45.9 45 45 A V - 0 0 0 -2,-0.6 5,-0.3 130,-0.2 3,-0.2 -0.178 30.0-172.9 -53.0 134.9 21.6 16.3 47.3 46 46 A T + 0 0 1 179,-0.1 209,-3.0 1,-0.1 -1,-0.1 0.557 68.0 84.8-103.7 -15.4 20.4 15.2 50.7 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.404 109.4 12.2 -72.4 7.8 17.4 17.6 51.1 48 48 A K S S- 0 0 16 -3,-0.2 209,-0.3 207,-0.1 2,-0.2 -0.858 97.7 -89.8-173.7 145.5 15.3 15.0 49.1 49 49 A R - 0 0 146 206,-0.4 209,-0.3 -2,-0.3 2,-0.3 -0.458 41.7-159.1 -69.4 131.4 16.0 11.4 48.0 50 50 A C - 0 0 15 -5,-0.3 2,-0.9 -2,-0.2 3,-0.1 -0.767 19.8-117.8-109.4 157.8 17.8 11.1 44.7 51 51 A H > + 0 0 84 -2,-0.3 4,-1.7 1,-0.2 3,-0.3 -0.771 26.8 178.5 -98.8 93.1 17.9 8.1 42.4 52 52 A L H > S+ 0 0 37 -2,-0.9 4,-2.9 1,-0.2 5,-0.3 0.905 80.1 64.6 -56.5 -44.5 21.5 6.8 42.0 53 53 A R H > S+ 0 0 113 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.904 106.2 43.0 -45.0 -51.1 20.3 4.0 39.8 54 54 A S H > S+ 0 0 6 -3,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.892 113.8 49.9 -66.2 -41.4 19.2 6.5 37.1 55 55 A I H X S+ 0 0 1 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.923 112.7 45.3 -66.2 -43.7 22.2 8.8 37.4 56 56 A I H X S+ 0 0 11 -4,-2.9 4,-2.2 1,-0.2 5,-0.2 0.934 113.4 48.3 -65.3 -49.2 24.8 6.0 37.0 57 57 A H H X S+ 0 0 10 -4,-1.9 4,-1.8 -5,-0.3 -1,-0.2 0.836 108.6 54.4 -63.2 -33.5 23.1 4.2 34.1 58 58 A E H X S+ 0 0 2 -4,-1.7 4,-2.5 -5,-0.2 -1,-0.2 0.968 110.3 46.6 -65.1 -48.5 22.6 7.4 32.2 59 59 A L H X S+ 0 0 1 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.879 111.9 49.2 -59.5 -41.0 26.3 8.2 32.4 60 60 A L H X S+ 0 0 13 -4,-2.2 4,-0.9 1,-0.2 -1,-0.2 0.853 110.8 53.2 -66.3 -33.8 27.4 4.6 31.4 61 61 A W H ><>S+ 0 0 2 -4,-1.8 5,-1.6 -5,-0.2 3,-0.6 0.913 108.6 48.3 -66.2 -47.0 24.9 5.0 28.5 62 62 A F H ><5S+ 0 0 0 -4,-2.5 3,-2.0 1,-0.2 -2,-0.2 0.945 108.2 55.4 -57.5 -51.0 26.6 8.3 27.4 63 63 A L H 3<5S+ 0 0 4 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.691 102.8 55.1 -58.2 -23.8 30.1 6.7 27.6 64 64 A Q T <<5S- 0 0 117 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.551 113.7-117.6 -86.2 -9.4 29.1 3.9 25.3 65 65 A G T < 5 + 0 0 25 -3,-2.0 2,-0.2 -4,-0.4 -3,-0.2 0.666 61.6 153.6 81.5 18.6 28.0 6.4 22.6 66 66 A D < + 0 0 56 -5,-1.6 29,-0.4 1,-0.1 -1,-0.3 -0.549 26.2 172.9 -84.3 144.0 24.4 5.1 22.8 67 67 A T + 0 0 28 -2,-0.2 23,-1.6 28,-0.1 2,-0.4 0.199 54.7 90.3-132.8 12.4 21.4 7.3 21.9 68 68 A N B > S-F 89 0B 36 21,-0.2 3,-0.6 22,-0.1 4,-0.4 -0.896 72.0-135.6-110.4 141.8 18.6 4.7 22.0 69 69 A I T 3> S+ 0 0 14 19,-2.4 4,-2.2 -2,-0.4 5,-0.2 0.432 80.4 99.0 -78.4 2.9 16.7 4.1 25.2 70 70 A A H 3> S+ 0 0 49 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.930 84.4 48.7 -54.1 -48.8 16.7 0.3 24.9 71 71 A Y H <> S+ 0 0 63 -3,-0.6 4,-0.7 1,-0.2 -1,-0.2 0.920 109.7 51.5 -57.7 -46.7 19.7 0.1 27.3 72 72 A L H >4>S+ 0 0 0 -4,-0.4 5,-2.7 1,-0.2 3,-0.5 0.857 110.1 50.2 -61.0 -35.4 18.0 2.4 29.8 73 73 A H H ><5S+ 0 0 82 -4,-2.2 3,-2.1 1,-0.2 -1,-0.2 0.879 100.6 61.3 -70.4 -38.6 14.9 0.2 29.7 74 74 A E H 3<5S+ 0 0 151 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.729 113.8 39.7 -59.9 -18.4 16.8 -3.0 30.3 75 75 A N T <<5S- 0 0 52 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.121 118.8-107.6-117.7 19.5 17.8 -1.3 33.6 76 76 A N T < 5 + 0 0 135 -3,-2.1 2,-0.5 1,-0.2 -3,-0.2 0.869 69.2 141.2 58.5 43.3 14.5 0.3 34.5 77 77 A V < + 0 0 0 -5,-2.7 -1,-0.2 -8,-0.2 3,-0.2 -0.977 17.1 167.4-117.6 118.7 15.5 3.9 33.8 78 78 A T > + 0 0 84 -2,-0.5 3,-1.1 1,-0.1 4,-0.4 0.210 39.4 114.1-115.2 11.4 12.7 5.9 32.2 79 79 A I T 3 S+ 0 0 16 1,-0.2 -1,-0.1 2,-0.1 3,-0.1 0.695 83.7 43.0 -58.8 -18.6 14.0 9.4 32.6 80 80 A W T >> S+ 0 0 4 -3,-0.2 3,-1.7 1,-0.1 4,-0.8 0.530 81.2 101.4-106.6 -6.0 14.3 9.8 28.8 81 81 A D G X4 S+ 0 0 58 -3,-1.1 3,-0.8 1,-0.3 -2,-0.1 0.816 70.8 64.6 -46.1 -47.2 11.1 8.2 27.5 82 82 A E G 34 S+ 0 0 111 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.700 109.7 38.9 -54.7 -22.1 9.2 11.5 26.8 83 83 A W G <4 S+ 0 0 35 -3,-1.7 -1,-0.2 5,-0.1 -2,-0.2 0.590 90.0 101.2-107.6 -12.5 11.6 12.4 24.1 84 84 A A << - 0 0 25 -3,-0.8 6,-0.2 -4,-0.8 -16,-0.1 -0.403 66.2-129.6 -73.6 149.5 12.4 9.2 22.3 85 85 A D > - 0 0 66 4,-2.1 3,-2.0 -2,-0.1 -1,-0.1 -0.136 45.4 -71.3 -85.8-169.9 10.6 8.4 19.0 86 86 A E T 3 S+ 0 0 177 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.762 135.2 46.0 -54.2 -29.3 8.8 5.2 18.1 87 87 A N T 3 S- 0 0 116 2,-0.1 -1,-0.3 -18,-0.0 -17,-0.2 0.377 120.6-103.0 -97.2 3.2 12.1 3.3 17.9 88 88 A G S < S+ 0 0 6 -3,-2.0 -19,-2.4 1,-0.3 2,-0.3 0.547 74.5 145.3 87.6 8.1 13.6 4.6 21.1 89 89 A D B -F 68 0B 65 -21,-0.2 -4,-2.1 1,-0.1 -1,-0.3 -0.592 32.8-179.5 -86.6 140.5 15.8 7.0 19.2 90 90 A L - 0 0 2 -23,-1.6 52,-2.9 1,-0.3 53,-0.4 0.441 45.2-120.2-111.6 -7.4 16.8 10.4 20.5 91 91 A G - 0 0 22 -24,-0.3 2,-2.6 50,-0.2 -1,-0.3 -0.296 62.7 -28.1 89.5 179.5 19.0 11.4 17.6 92 92 A P S S+ 0 0 15 0, 0.0 49,-0.1 0, 0.0 -1,-0.1 -0.334 90.4 144.5 -69.5 71.3 22.7 12.3 17.8 93 93 A V >> - 0 0 3 -2,-2.6 4,-1.9 47,-0.1 3,-1.3 0.003 64.3 -39.1 -92.9-160.3 22.7 13.6 21.4 94 94 A Y H 3> S+ 0 0 7 1,-0.3 4,-2.6 2,-0.2 5,-0.3 0.766 132.4 49.7 -26.4 -64.9 25.2 13.4 24.2 95 95 A G H 3> S+ 0 0 0 -29,-0.4 4,-1.7 1,-0.2 -1,-0.3 0.860 114.8 43.9 -51.2 -42.5 26.5 9.9 23.6 96 96 A K H <> S+ 0 0 48 -3,-1.3 4,-2.4 -5,-0.2 -1,-0.2 0.914 115.0 46.2 -72.6 -44.4 27.1 10.4 19.9 97 97 A Q H X S+ 0 0 0 -4,-1.9 4,-0.5 2,-0.2 14,-0.4 0.870 113.9 50.4 -66.4 -37.2 28.7 13.8 20.1 98 98 A W H < S+ 0 0 1 -4,-2.6 13,-1.7 -5,-0.3 14,-1.2 0.931 124.7 24.8 -64.0 -50.5 31.0 12.7 23.0 99 99 A R H < S+ 0 0 58 -4,-1.7 -2,-0.2 -5,-0.3 -1,-0.2 0.614 137.4 20.4 -94.1 -18.3 32.3 9.5 21.3 100 100 A A H < + 0 0 26 -4,-2.4 10,-0.2 -5,-0.2 -1,-0.2 -0.256 62.1 177.0-154.5 64.4 31.8 10.3 17.7 101 101 A W E < -G 109 0C 2 8,-2.4 8,-2.9 -4,-0.5 2,-0.3 -0.548 32.6-130.1 -69.7 122.2 31.6 13.9 16.6 102 102 A P E -G 108 0C 10 0, 0.0 299,-0.2 0, 0.0 6,-0.2 -0.600 19.8-155.6 -80.0 133.2 31.3 14.0 12.8 103 103 A T > - 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