==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METHYLTRANSFERASE 09-JUN-97 2KCE . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR E.E.RUTENBER,R.M.STROUD . 530 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20165.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 362 68.3 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 . 82 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 . 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 . 42 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 130 24.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 2 0 2 2 0 0 2 0 4 0 0 0 0 0 1 1 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 0 2 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 M >> 0 0 7 0, 0.0 4,-2.3 0, 0.0 3,-0.7 0.000 360.0 360.0 360.0 152.1 23.3 20.5 49.8 2 2 A K H 3> + 0 0 149 1,-0.3 4,-2.0 2,-0.2 5,-0.1 0.793 360.0 47.0 -43.3 -40.5 24.3 24.1 50.8 3 3 A Q H 3> S+ 0 0 57 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.881 113.5 47.6 -71.4 -43.3 25.2 25.2 47.3 4 4 A Y H <> S+ 0 0 0 -3,-0.7 4,-2.2 2,-0.2 -2,-0.2 0.918 112.5 46.9 -65.4 -46.5 22.1 23.8 45.7 5 5 A L H X S+ 0 0 19 -4,-2.3 4,-2.3 1,-0.2 5,-0.2 0.904 109.9 54.3 -70.6 -34.0 19.6 25.2 48.2 6 6 A E H X S+ 0 0 128 -4,-2.0 4,-2.0 -5,-0.3 -1,-0.2 0.873 107.4 52.2 -63.7 -34.3 21.3 28.7 48.0 7 7 A L H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.941 108.3 49.9 -64.6 -48.3 20.8 28.5 44.2 8 8 A M H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.938 112.2 47.3 -54.4 -49.3 17.1 27.7 44.6 9 9 A Q H X S+ 0 0 78 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.884 110.3 54.7 -58.6 -38.7 16.7 30.7 47.0 10 10 A K H X S+ 0 0 53 -4,-2.0 4,-3.1 2,-0.2 5,-0.3 0.934 106.8 48.4 -63.9 -46.6 18.6 32.8 44.6 11 11 A V H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.922 115.5 46.0 -61.3 -40.6 16.2 32.0 41.7 12 12 A L H < S+ 0 0 34 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.896 115.1 47.1 -67.3 -37.7 13.3 32.8 43.9 13 13 A D H < S+ 0 0 107 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.868 134.0 10.4 -76.4 -38.9 14.9 36.0 45.2 14 14 A E H < S+ 0 0 121 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.276 89.0 128.1-128.4 20.8 15.9 37.4 41.9 15 15 A G < - 0 0 19 -4,-2.2 2,-0.4 -5,-0.3 14,-0.2 -0.404 48.0-140.4 -73.2 153.2 14.3 35.3 39.1 16 16 A T E -A 28 0A 34 12,-2.5 12,-2.9 -2,-0.1 2,-0.3 -0.886 26.5-109.0-106.5 139.3 12.3 37.1 36.4 17 17 A Q E -A 27 0A 170 -2,-0.4 2,-0.4 10,-0.2 10,-0.2 -0.559 46.6-180.0 -67.5 129.2 9.1 35.4 35.2 18 18 A K E -A 26 0A 7 8,-2.9 8,-2.8 -2,-0.3 2,-0.2 -0.970 27.5-131.2-135.5 147.5 9.7 34.1 31.7 19 19 A N - 0 0 118 -2,-0.4 2,-0.3 6,-0.2 5,-0.0 -0.594 35.3-165.6 -88.8 159.5 7.5 32.3 29.2 20 20 A D > - 0 0 16 -2,-0.2 3,-2.4 1,-0.1 370,-0.1 -0.972 34.6 -90.9-148.1 166.8 9.2 29.2 27.7 21 21 A R T 3 S+ 0 0 122 -2,-0.3 -1,-0.1 1,-0.3 369,-0.1 0.715 120.0 50.8 -42.7 -42.7 9.0 26.6 25.0 22 22 A T T 3 S- 0 0 31 241,-0.1 -1,-0.3 1,-0.1 242,-0.2 0.561 107.8-122.9 -80.0 -7.4 6.9 24.1 26.9 23 23 A G S < S+ 0 0 67 -3,-2.4 -2,-0.1 240,-0.1 -1,-0.1 0.598 83.0 111.8 73.5 9.5 4.3 26.8 27.7 24 24 A T S S- 0 0 43 -4,-0.0 -3,-0.1 186,-0.0 -5,-0.1 0.877 73.1-128.8 -80.0 -36.1 4.7 26.2 31.5 25 25 A G - 0 0 13 185,-0.1 185,-2.6 184,-0.1 186,-0.3 0.227 21.1-144.1 93.9 140.0 6.4 29.4 32.5 26 26 A T E -AB 18 209A 6 -8,-2.8 -8,-2.9 183,-0.3 2,-0.6 -0.898 16.9-130.2-131.5 160.7 9.6 29.7 34.6 27 27 A L E -AB 17 208A 31 181,-2.7 181,-2.5 -2,-0.3 2,-0.3 -0.985 48.7-168.6-103.8 123.6 11.1 31.9 37.2 28 28 A S E +AB 16 207A 0 -12,-2.9 -12,-2.5 -2,-0.6 2,-0.3 -0.914 30.8 180.0-128.1 141.6 14.6 32.5 35.7 29 29 A I E - B 0 206A 13 177,-2.5 177,-2.3 -2,-0.3 2,-0.4 -0.870 21.5-142.5-119.7 166.0 18.1 33.9 36.4 30 30 A F E + B 0 205A 5 -2,-0.3 175,-0.2 175,-0.2 174,-0.2 -0.991 67.1 23.6-130.5 120.4 21.0 34.0 33.9 31 31 A G E + 0 0 1 173,-1.6 2,-0.3 172,-0.5 -1,-0.2 0.638 61.7 153.0 94.6 107.1 24.6 33.4 35.0 32 32 A H E - B 0 203A 25 171,-0.9 171,-2.3 -3,-0.1 2,-0.3 -0.956 17.7-168.2-157.9 153.3 25.6 31.4 38.1 33 33 A Q E + B 0 202A 40 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.996 7.4 174.8-145.3 137.8 28.6 29.3 39.2 34 34 A M E - B 0 201A 13 167,-2.2 167,-3.0 -2,-0.3 2,-0.4 -0.981 16.6-144.5-139.1 156.7 29.1 27.0 42.1 35 35 A R E - B 0 200A 84 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.949 6.5-166.2-127.5 139.0 31.9 24.7 43.2 36 36 A F E - B 0 199A 5 163,-2.5 163,-2.6 -2,-0.4 2,-0.9 -0.996 17.3-142.2-122.9 123.4 31.8 21.3 44.9 37 37 A N E > - B 0 198A 63 -2,-0.5 3,-2.3 161,-0.2 4,-0.5 -0.795 10.8-156.3 -86.2 112.5 35.0 19.9 46.3 38 38 A L G > S+ 0 0 5 159,-2.3 3,-0.6 -2,-0.9 -1,-0.2 0.698 88.9 66.1 -68.3 -15.0 34.7 16.2 45.5 39 39 A Q G 3 S+ 0 0 91 158,-0.5 -1,-0.3 1,-0.2 3,-0.1 0.737 91.5 64.0 -76.7 -20.0 37.0 15.3 48.3 40 40 A D G < S- 0 0 111 -3,-2.3 2,-0.2 1,-0.3 -1,-0.2 0.742 125.0 -66.8 -73.0 -20.4 34.4 16.6 50.8 41 41 A G < - 0 0 9 -3,-0.6 -1,-0.3 -4,-0.5 188,-0.2 -0.783 65.5 -60.5 149.4 168.4 31.9 13.9 49.7 42 42 A F - 0 0 2 186,-2.8 2,-2.5 -2,-0.2 137,-0.1 -0.633 50.7-123.5 -85.9 128.6 29.9 12.9 46.7 43 43 A P + 0 0 2 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.282 55.2 144.3 -76.0 67.4 27.5 15.7 45.7 44 44 A L - 0 0 0 -2,-2.5 132,-0.1 184,-0.1 -2,-0.0 -0.913 57.3-107.9-104.1 123.0 24.2 13.8 45.8 45 45 A V - 0 0 2 -2,-0.6 5,-0.5 130,-0.2 3,-0.0 -0.199 34.3-179.2 -52.6 122.4 21.2 15.9 47.0 46 46 A T + 0 0 0 179,-0.1 209,-2.8 3,-0.1 -1,-0.1 0.536 67.5 78.8 -97.0 -13.8 20.0 14.8 50.5 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 175,-0.1 -1,-0.1 0.634 112.2 18.0 -75.6 -6.9 17.0 17.3 51.0 48 48 A K S S- 0 0 17 207,-0.1 2,-0.5 209,-0.0 209,-0.3 -0.951 98.7 -96.9-146.8 157.4 15.0 14.9 48.8 49 49 A R - 0 0 148 -2,-0.3 2,-0.3 205,-0.2 209,-0.2 -0.691 39.5-164.4 -77.3 120.9 15.7 11.2 47.9 50 50 A C - 0 0 6 -2,-0.5 2,-1.1 -5,-0.5 3,-0.1 -0.740 22.8-119.8-102.1 150.6 17.4 10.9 44.4 51 51 A H >> - 0 0 77 -2,-0.3 4,-1.3 1,-0.2 3,-1.1 -0.721 24.7-175.1 -93.8 96.0 17.6 7.6 42.5 52 52 A L H 3> S+ 0 0 33 -2,-1.1 4,-2.7 1,-0.3 5,-0.2 0.849 79.8 67.0 -56.7 -37.7 21.3 6.8 42.0 53 53 A R H 3> S+ 0 0 131 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.862 102.7 45.6 -50.9 -43.3 20.5 3.8 39.9 54 54 A S H <> S+ 0 0 12 -3,-1.1 4,-2.0 2,-0.2 -1,-0.2 0.872 110.9 53.4 -70.4 -34.4 19.1 6.1 37.1 55 55 A I H X S+ 0 0 1 -4,-1.3 4,-2.0 2,-0.2 -2,-0.2 0.955 110.9 45.2 -67.8 -44.3 22.1 8.5 37.3 56 56 A I H X S+ 0 0 4 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.945 112.6 49.8 -68.0 -45.5 24.6 5.7 36.9 57 57 A H H X S+ 0 0 12 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.867 109.2 51.4 -61.0 -40.6 22.8 4.0 34.0 58 58 A E H X S+ 0 0 1 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.923 111.2 48.4 -64.1 -41.8 22.4 7.2 32.0 59 59 A L H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.916 110.8 49.6 -65.8 -41.4 26.1 8.0 32.4 60 60 A L H X S+ 0 0 15 -4,-2.5 4,-1.5 2,-0.2 -1,-0.2 0.923 111.0 52.2 -62.3 -36.4 27.2 4.5 31.3 61 61 A W H X>S+ 0 0 2 -4,-2.3 5,-1.8 2,-0.2 4,-0.6 0.941 108.7 48.6 -61.2 -52.1 24.8 4.9 28.3 62 62 A F H ><5S+ 0 0 0 -4,-2.4 3,-1.2 1,-0.2 -1,-0.2 0.910 110.8 51.5 -54.1 -46.1 26.4 8.2 27.3 63 63 A L H 3<5S+ 0 0 3 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.761 104.3 56.7 -67.7 -26.9 29.9 6.7 27.5 64 64 A Q H 3<5S- 0 0 111 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.606 114.8-118.1 -76.0 -12.9 28.8 3.8 25.3 65 65 A G T <<5 + 0 0 23 -3,-1.2 -3,-0.2 -4,-0.6 2,-0.2 0.635 62.6 151.4 86.1 17.2 27.9 6.3 22.6 66 66 A D < + 0 0 53 -5,-1.8 29,-0.5 29,-0.1 -1,-0.3 -0.514 28.2 171.6 -89.2 144.5 24.3 5.3 22.7 67 67 A T + 0 0 24 -2,-0.2 23,-1.9 28,-0.2 2,-0.4 0.124 55.9 90.4-130.6 14.1 21.3 7.5 21.8 68 68 A N B > S-F 89 0B 36 21,-0.2 3,-0.6 22,-0.1 4,-0.3 -0.923 72.0-136.6-113.8 139.7 18.4 4.9 21.8 69 69 A I T 3> S+ 0 0 11 19,-2.4 4,-2.6 -2,-0.4 3,-0.2 0.515 79.1 98.4 -79.3 -5.2 16.6 4.3 25.0 70 70 A A H 3> S+ 0 0 50 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.913 84.5 51.9 -48.3 -44.3 16.4 0.4 24.8 71 71 A Y H <> S+ 0 0 58 -3,-0.6 4,-1.2 1,-0.3 -1,-0.2 0.920 110.2 48.1 -56.4 -47.7 19.5 0.1 27.1 72 72 A L H 4>S+ 0 0 0 -4,-0.3 5,-2.9 1,-0.2 -1,-0.3 0.876 111.2 51.5 -64.9 -36.3 17.8 2.4 29.6 73 73 A H H ><5S+ 0 0 82 -4,-2.6 3,-2.4 3,-0.2 -2,-0.2 0.953 103.0 56.9 -67.3 -44.7 14.7 0.3 29.3 74 74 A E H 3<5S+ 0 0 153 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.776 113.5 44.3 -53.3 -27.2 16.6 -3.0 29.9 75 75 A N T 3<5S- 0 0 49 -4,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.170 119.6-108.7-108.6 21.3 17.6 -1.4 33.2 76 76 A N T < 5S+ 0 0 140 -3,-2.4 2,-0.5 1,-0.2 -3,-0.2 0.857 70.8 139.1 57.8 43.1 14.3 0.1 34.2 77 77 A V < + 0 0 1 -5,-2.9 -1,-0.2 -8,-0.2 -2,-0.2 -0.976 19.9 168.0-121.1 121.8 15.2 3.7 33.5 78 78 A T > + 0 0 84 -2,-0.5 3,-1.5 1,-0.1 4,-0.3 0.189 38.5 116.1-118.7 14.5 12.5 5.7 31.9 79 79 A I T 3 S+ 0 0 12 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.763 83.3 40.9 -60.9 -24.8 13.9 9.3 32.4 80 80 A W T >> S+ 0 0 10 1,-0.1 3,-1.4 -3,-0.1 4,-0.7 0.392 82.8 104.6-104.4 8.2 14.2 9.8 28.6 81 81 A D G X4 S+ 0 0 51 -3,-1.5 3,-1.2 1,-0.3 -1,-0.1 0.875 70.4 60.9 -58.4 -43.6 11.0 8.2 27.4 82 82 A E G 34 S+ 0 0 113 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.558 109.1 41.3 -60.4 -17.7 9.0 11.4 26.7 83 83 A W G <4 S+ 0 0 32 -3,-1.4 -1,-0.3 2,-0.1 -2,-0.2 0.453 92.5 103.7-109.6 -6.1 11.4 12.7 24.0 84 84 A A << - 0 0 22 -3,-1.2 6,-0.2 -4,-0.7 5,-0.1 -0.467 66.7-127.2 -78.2 145.8 12.1 9.4 22.2 85 85 A D > - 0 0 63 4,-2.6 3,-2.4 -2,-0.1 -1,-0.1 -0.215 41.5 -78.4 -83.5-168.4 10.5 8.6 18.9 86 86 A E T 3 S+ 0 0 185 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.669 133.2 49.3 -66.0 -23.5 8.6 5.5 18.0 87 87 A N T 3 S- 0 0 121 2,-0.1 -1,-0.3 -18,-0.0 3,-0.1 0.395 121.5-103.7 -93.4 -0.8 11.8 3.6 17.6 88 88 A G S < S+ 0 0 10 -3,-2.4 -19,-2.4 1,-0.3 2,-0.2 0.457 75.7 143.5 89.1 0.3 13.3 4.7 21.0 89 89 A D B -F 68 0B 60 -21,-0.2 -4,-2.6 1,-0.1 -1,-0.3 -0.576 36.7-178.6 -84.4 140.5 15.6 7.2 19.2 90 90 A L - 0 0 2 -23,-1.9 52,-2.9 1,-0.4 53,-0.4 0.341 45.8-123.4-106.5 -4.1 16.6 10.6 20.5 91 91 A G - 0 0 22 -24,-0.3 2,-2.4 50,-0.2 -1,-0.4 -0.405 63.0 -25.2 82.0-170.8 18.8 11.5 17.5 92 92 A P S S+ 0 0 12 0, 0.0 49,-0.1 0, 0.0 -1,-0.1 -0.227 90.0 143.3 -79.9 55.7 22.5 12.5 17.8 93 93 A V >> - 0 0 7 -2,-2.4 4,-1.6 47,-0.1 3,-0.8 0.099 65.0 -39.8 -75.6-162.2 22.4 13.7 21.4 94 94 A Y H 3> S+ 0 0 8 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.699 129.6 49.7 -31.0 -62.8 25.1 13.4 24.1 95 95 A G H 3> S+ 0 0 1 -29,-0.5 4,-2.2 1,-0.2 5,-0.3 0.915 114.1 46.7 -55.4 -44.5 26.5 9.8 23.6 96 96 A K H <> S+ 0 0 49 -3,-0.8 4,-2.8 1,-0.2 -1,-0.2 0.916 114.6 46.1 -66.5 -40.5 27.0 10.3 19.9 97 97 A Q H X S+ 0 0 0 -4,-1.6 4,-0.6 1,-0.2 14,-0.4 0.905 113.8 48.9 -71.6 -37.7 28.7 13.7 20.2 98 98 A W H < S+ 0 0 1 -4,-2.8 14,-1.3 -5,-0.2 13,-1.2 0.889 126.0 26.7 -64.7 -40.6 31.0 12.5 23.1 99 99 A R H < S+ 0 0 59 -4,-2.2 -2,-0.2 -5,-0.3 -3,-0.2 0.673 136.2 17.3-101.4 -18.4 32.1 9.4 21.2 100 100 A A H < + 0 0 28 -4,-2.8 10,-0.2 -5,-0.3 -2,-0.2 -0.187 62.8 177.3-158.0 61.2 31.7 10.2 17.5 101 101 A W E < -G 109 0C 1 8,-2.0 8,-2.4 -4,-0.6 2,-0.3 -0.468 33.8-127.5 -63.5 122.6 31.5 13.9 16.6 102 102 A P E -G 108 0C 11 0, 0.0 299,-0.2 0, 0.0 6,-0.2 -0.607 19.1-153.6 -84.1 133.2 31.3 14.0 12.8 103 103 A T > - 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