==== 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 METHYLTRANSFERASE 03-DEC-96 1TLS . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.C.HYATT,F.MALEY,W.R.MONTFORT . 530 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20289.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 354 66.8 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 . 43 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 126 23.8 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 1 2 1 0 0 3 0 3 0 0 0 0 1 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 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 X > 0 0 7 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 154.5 23.4 20.4 49.8 2 2 A K H > + 0 0 141 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.809 360.0 48.1 -48.8 -48.2 24.2 24.0 50.9 3 3 A Q H > S+ 0 0 63 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.916 113.3 47.2 -64.0 -44.6 25.3 25.2 47.4 4 4 A Y H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 3,-0.4 0.920 111.1 50.1 -60.8 -47.9 22.2 23.8 45.6 5 5 A L H X S+ 0 0 18 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.840 108.4 54.1 -64.1 -34.9 19.8 25.2 48.2 6 6 A E H X S+ 0 0 120 -4,-1.5 4,-0.9 -5,-0.2 -1,-0.2 0.793 105.9 52.7 -72.6 -28.2 21.4 28.6 47.9 7 7 A L H X S+ 0 0 0 -4,-1.2 4,-1.6 -3,-0.4 -2,-0.2 0.923 108.4 51.1 -70.7 -46.3 20.9 28.5 44.1 8 8 A M H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.3 3,-0.5 0.909 110.5 47.0 -53.7 -53.9 17.2 27.8 44.6 9 9 A Q H X S+ 0 0 80 -4,-1.8 4,-2.1 1,-0.3 -1,-0.3 0.771 109.5 57.4 -57.7 -31.0 16.8 30.7 47.0 10 10 A K H X S+ 0 0 57 -4,-0.9 4,-2.9 2,-0.2 -1,-0.3 0.896 104.6 49.0 -71.3 -37.8 18.6 32.8 44.4 11 11 A V H X S+ 0 0 0 -4,-1.6 4,-3.3 -3,-0.5 -2,-0.2 0.946 113.8 47.8 -63.4 -49.9 16.1 32.0 41.7 12 12 A L H < S+ 0 0 37 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.827 116.7 42.9 -59.1 -41.2 13.3 32.9 44.1 13 13 A D H < S+ 0 0 113 -4,-2.1 -1,-0.2 1,-0.1 -2,-0.2 0.793 133.7 14.9 -80.3 -35.1 15.0 36.1 45.1 14 14 A E H < S+ 0 0 131 -4,-2.9 -2,-0.2 -5,-0.1 -3,-0.2 0.286 90.5 121.9-123.4 10.4 16.2 37.3 41.8 15 15 A G < - 0 0 22 -4,-3.3 2,-0.3 -5,-0.1 14,-0.2 -0.441 47.4-145.7 -78.0 149.8 14.4 35.4 39.1 16 16 A T E -A 28 0A 36 12,-1.8 12,-2.3 -2,-0.1 2,-0.3 -0.823 29.0-102.0-107.2 148.6 12.2 37.1 36.5 17 17 A Q E +A 27 0A 167 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.588 48.2 178.8 -76.3 134.9 9.0 35.5 35.1 18 18 A K E -A 26 0A 11 8,-2.2 8,-2.9 -2,-0.3 2,-0.2 -0.978 29.3-132.7-137.2 145.7 9.6 33.9 31.6 19 19 A N - 0 0 123 -2,-0.3 2,-0.3 6,-0.2 3,-0.0 -0.580 35.3-165.6 -85.9 157.0 7.5 32.0 29.0 20 20 A D > - 0 0 17 -2,-0.2 3,-2.0 1,-0.0 370,-0.1 -0.923 36.1 -93.0-144.4 168.0 9.4 28.9 27.7 21 21 A R T 3 S+ 0 0 117 -2,-0.3 243,-0.1 1,-0.3 369,-0.1 0.766 121.6 57.6 -47.1 -42.8 9.2 26.3 25.0 22 22 A T T 3 S- 0 0 28 1,-0.1 -1,-0.3 241,-0.1 242,-0.2 0.516 106.7-126.9 -73.3 -3.9 7.2 23.9 27.1 23 23 A G S < S+ 0 0 69 -3,-2.0 -2,-0.1 240,-0.1 -1,-0.1 0.702 82.1 109.0 63.1 22.5 4.5 26.6 27.6 24 24 A T S S- 0 0 43 240,-0.0 -5,-0.1 -4,-0.0 -3,-0.1 0.818 74.3-127.9 -92.0 -39.0 4.8 26.1 31.4 25 25 A G - 0 0 12 185,-0.1 185,-3.6 184,-0.1 186,-0.3 0.322 23.2-148.0 91.5 138.8 6.5 29.4 32.4 26 26 A T E -AB 18 209A 5 -8,-2.9 -8,-2.2 183,-0.3 2,-0.5 -0.759 19.9-129.1-130.5 174.1 9.6 29.7 34.6 27 27 A L E -AB 17 208A 15 181,-2.0 181,-2.2 -2,-0.3 2,-0.3 -0.991 47.4-176.0-122.4 110.0 11.3 31.9 37.1 28 28 A S E -AB 16 207A 0 -12,-2.3 -12,-1.8 -2,-0.5 2,-0.3 -0.907 28.3-171.4-126.4 154.9 14.8 32.3 35.7 29 29 A I E - B 0 206A 12 177,-2.7 177,-1.9 -2,-0.3 2,-0.4 -0.813 23.0-135.0-125.0 164.1 18.2 33.8 36.4 30 30 A F E + B 0 205A 11 -2,-0.3 175,-0.2 1,-0.3 174,-0.2 -0.975 69.8 12.7-130.1 117.8 21.1 34.1 33.9 31 31 A G E + 0 0 1 173,-1.7 2,-0.3 -2,-0.4 -1,-0.3 0.668 64.6 161.1 86.5 116.4 24.7 33.1 34.8 32 32 A H E - B 0 203A 27 171,-0.8 171,-1.9 -3,-0.1 2,-0.3 -0.921 15.4-165.9-151.1 163.5 25.5 31.3 38.0 33 33 A Q E + B 0 202A 44 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.917 7.8 174.2-161.5 134.4 28.5 29.3 39.3 34 34 A M E - B 0 201A 11 167,-2.1 167,-2.9 -2,-0.3 2,-0.4 -0.969 17.9-144.1-141.1 147.2 29.0 26.9 42.2 35 35 A R E - B 0 200A 82 -2,-0.3 2,-0.5 165,-0.2 165,-0.3 -0.901 7.1-165.0-117.6 138.2 32.0 24.8 43.1 36 36 A F E - B 0 199A 8 163,-2.8 163,-3.4 -2,-0.4 2,-0.8 -0.991 14.6-145.5-125.5 118.0 32.0 21.3 44.7 37 37 A N E >> - B 0 198A 58 -2,-0.5 3,-2.1 161,-0.2 4,-0.6 -0.763 10.7-153.4 -83.7 111.2 35.2 19.9 46.3 38 38 A L T 34 S+ 0 0 5 159,-2.3 -1,-0.1 -2,-0.8 160,-0.1 0.522 90.5 64.7 -63.1 -7.1 34.8 16.2 45.5 39 39 A Q T 34 S+ 0 0 99 158,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.620 89.5 64.8 -89.4 -17.8 37.0 15.4 48.5 40 40 A D T <4 S- 0 0 112 -3,-2.1 2,-0.3 1,-0.3 -2,-0.2 0.774 125.2 -67.0 -72.6 -31.0 34.4 16.8 50.9 41 41 A G < - 0 0 10 -4,-0.6 -1,-0.3 185,-0.1 188,-0.2 -0.874 66.0 -57.4 158.5 177.2 32.0 14.0 49.9 42 42 A F - 0 0 1 186,-2.6 2,-2.8 -2,-0.3 137,-0.1 -0.780 52.4-124.2 -86.3 125.4 29.9 12.9 46.8 43 43 A P + 0 0 2 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.256 56.6 143.6 -69.4 63.3 27.6 15.7 45.7 44 44 A L - 0 0 0 -2,-2.8 2,-0.1 184,-0.1 132,-0.1 -0.912 57.0-108.2-105.5 126.1 24.3 13.8 45.9 45 45 A V - 0 0 0 -2,-0.5 5,-0.4 130,-0.2 3,-0.1 -0.346 34.5-179.3 -56.0 128.3 21.3 15.9 47.0 46 46 A T + 0 0 1 179,-0.1 209,-2.8 1,-0.1 -1,-0.1 0.512 68.0 74.1-105.4 -14.2 20.1 15.0 50.5 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 175,-0.1 -1,-0.1 0.321 114.1 22.7 -85.7 11.0 17.2 17.3 51.1 48 48 A K S S- 0 0 15 207,-0.1 2,-0.3 -3,-0.1 209,-0.3 -0.838 99.2-101.7-164.0 140.8 15.2 15.1 48.7 49 49 A R - 0 0 147 -2,-0.3 2,-0.3 206,-0.2 209,-0.3 -0.646 36.9-153.7 -71.8 129.1 15.9 11.5 47.9 50 50 A C - 0 0 10 -5,-0.4 2,-1.2 -2,-0.3 3,-0.1 -0.748 17.3-121.6-105.6 152.0 17.7 11.0 44.5 51 51 A H >> - 0 0 84 -2,-0.3 4,-1.5 1,-0.2 3,-0.8 -0.694 28.1-179.2 -97.1 88.4 17.5 8.0 42.3 52 52 A L H 3> S+ 0 0 31 -2,-1.2 4,-2.6 1,-0.3 5,-0.3 0.767 76.1 64.3 -55.4 -37.8 21.1 6.9 41.8 53 53 A R H 3> S+ 0 0 111 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.883 106.1 44.6 -54.4 -44.7 20.2 3.9 39.6 54 54 A S H <> S+ 0 0 5 -3,-0.8 4,-1.5 2,-0.2 -1,-0.2 0.854 111.7 53.9 -70.3 -39.3 18.9 6.3 37.0 55 55 A I H X S+ 0 0 0 -4,-1.5 4,-1.5 1,-0.2 -2,-0.2 0.947 113.4 39.4 -61.9 -54.5 21.9 8.6 37.4 56 56 A I H X S+ 0 0 6 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.865 113.3 53.6 -62.1 -46.1 24.6 6.0 36.8 57 57 A H H X S+ 0 0 10 -4,-1.8 4,-1.6 -5,-0.3 -1,-0.2 0.882 106.4 54.2 -60.6 -40.2 22.8 4.1 34.1 58 58 A E H X S+ 0 0 7 -4,-1.5 4,-1.7 1,-0.2 -1,-0.2 0.935 110.0 46.3 -62.8 -46.8 22.4 7.3 32.1 59 59 A L H X S+ 0 0 1 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.856 108.7 53.6 -65.7 -38.5 26.1 8.1 32.2 60 60 A L H X S+ 0 0 10 -4,-2.4 4,-1.1 1,-0.2 -1,-0.2 0.828 109.7 51.5 -61.5 -35.3 27.1 4.5 31.3 61 61 A W H X>S+ 0 0 0 -4,-1.6 5,-1.5 -5,-0.2 4,-0.7 0.846 107.8 50.7 -68.5 -41.1 24.8 5.1 28.3 62 62 A F H ><5S+ 0 0 0 -4,-1.7 3,-1.6 1,-0.2 -2,-0.2 0.964 110.4 49.8 -59.6 -54.9 26.6 8.4 27.4 63 63 A L H 3<5S+ 0 0 5 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.667 104.7 57.8 -59.4 -24.8 30.0 6.7 27.6 64 64 A Q H 3<5S- 0 0 97 -4,-1.1 -1,-0.3 -3,-0.2 -2,-0.2 0.662 111.9-119.7 -75.9 -24.8 28.8 3.8 25.3 65 65 A G T <<5 + 0 0 23 -3,-1.6 2,-0.2 -4,-0.7 -3,-0.2 0.596 61.8 150.5 89.7 21.9 27.9 6.4 22.6 66 66 A D < + 0 0 47 -5,-1.5 29,-0.5 29,-0.1 -1,-0.3 -0.600 30.6 174.1 -87.5 144.7 24.2 5.3 22.6 67 67 A T + 0 0 27 -2,-0.2 23,-2.0 28,-0.1 2,-0.4 0.082 56.0 91.2-134.5 17.2 21.2 7.5 21.8 68 68 A N B > S-F 89 0B 37 21,-0.2 3,-0.5 22,-0.1 4,-0.3 -0.878 70.9-136.2-116.7 140.8 18.4 4.9 21.9 69 69 A I T 3> S+ 0 0 11 19,-2.1 4,-2.4 -2,-0.4 8,-0.2 0.506 82.0 96.7 -76.2 -9.9 16.5 4.2 25.1 70 70 A A H 3> S+ 0 0 46 1,-0.3 4,-2.7 2,-0.2 3,-0.3 0.903 87.2 47.7 -48.3 -51.0 16.5 0.4 24.8 71 71 A Y H <> S+ 0 0 35 -3,-0.5 4,-0.8 1,-0.3 -1,-0.3 0.870 111.5 50.2 -55.5 -47.9 19.6 0.3 27.0 72 72 A L H 4>S+ 0 0 0 -4,-0.3 5,-3.0 1,-0.2 -1,-0.3 0.762 111.4 50.7 -60.9 -36.4 17.9 2.6 29.5 73 73 A H H ><5S+ 0 0 84 -4,-2.4 3,-3.1 -3,-0.3 -2,-0.2 0.917 100.7 58.2 -65.1 -54.2 14.8 0.3 29.4 74 74 A E H 3<5S+ 0 0 154 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.782 114.1 43.8 -45.9 -28.5 16.6 -3.0 30.0 75 75 A N T 3<5S- 0 0 50 -4,-0.8 -1,-0.3 -5,-0.2 -2,-0.2 0.283 117.8-111.6-106.5 9.4 17.7 -1.1 33.2 76 76 A N T < 5 + 0 0 128 -3,-3.1 2,-0.5 1,-0.2 -3,-0.2 0.831 68.8 140.9 63.1 38.2 14.3 0.4 34.2 77 77 A V < + 0 0 0 -5,-3.0 -1,-0.2 -8,-0.2 -2,-0.2 -0.970 17.8 166.8-115.9 123.1 15.3 4.0 33.5 78 78 A T > + 0 0 74 -2,-0.5 3,-0.8 1,-0.1 4,-0.3 0.060 37.3 116.6-126.1 25.0 12.6 6.0 31.9 79 79 A I T 3 S+ 0 0 17 1,-0.2 3,-0.2 2,-0.1 -1,-0.1 0.745 84.7 40.0 -68.7 -17.4 13.9 9.5 32.3 80 80 A W T >> S+ 0 0 4 1,-0.1 3,-1.6 -3,-0.1 4,-0.8 0.355 81.6 104.9-111.8 3.2 14.2 10.0 28.5 81 81 A D G X4 S+ 0 0 57 -3,-0.8 3,-0.8 1,-0.3 -1,-0.1 0.829 71.7 61.8 -50.8 -46.2 11.0 8.3 27.3 82 82 A E G 34 S+ 0 0 96 -4,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.537 107.6 41.0 -61.7 -17.6 9.1 11.4 26.5 83 83 A W G <4 S+ 0 0 31 -3,-1.6 -1,-0.2 5,-0.1 -2,-0.2 0.448 93.5 105.0-107.5 -11.7 11.5 12.7 23.8 84 84 A A << - 0 0 21 -3,-0.8 6,-0.2 -4,-0.8 -16,-0.1 -0.462 66.1-129.1 -74.2 140.7 12.1 9.4 22.2 85 85 A D > - 0 0 64 4,-2.2 3,-1.4 -2,-0.2 -1,-0.1 0.041 42.3 -79.3 -77.4-174.8 10.6 8.5 18.9 86 86 A E T 3 S+ 0 0 178 1,-0.3 -2,-0.1 2,-0.1 -1,-0.1 0.736 134.2 48.6 -61.2 -25.8 8.6 5.3 18.0 87 87 A N T 3 S- 0 0 115 2,-0.1 -1,-0.3 -18,-0.0 -17,-0.2 0.381 120.5-105.1 -95.8 -6.1 11.9 3.5 17.7 88 88 A G S < S+ 0 0 10 -3,-1.4 -19,-2.1 1,-0.3 2,-0.3 0.439 73.8 144.5 86.9 7.6 13.4 4.7 21.0 89 89 A D B -F 68 0B 62 -21,-0.2 -4,-2.2 1,-0.1 -1,-0.3 -0.615 35.3-178.8 -84.4 142.3 15.7 7.1 19.2 90 90 A L - 0 0 3 -23,-2.0 52,-3.1 1,-0.4 53,-0.3 0.349 44.8-120.8-111.0 -7.3 16.8 10.6 20.4 91 91 A G - 0 0 22 -24,-0.2 2,-3.3 50,-0.2 -1,-0.4 -0.273 66.5 -25.6 88.6-179.1 18.9 11.6 17.4 92 92 A P S S+ 0 0 13 0, 0.0 49,-0.1 0, 0.0 -1,-0.1 -0.187 90.4 150.2 -61.9 50.8 22.6 12.5 17.7 93 93 A V >> - 0 0 2 -2,-3.3 4,-1.7 47,-0.1 3,-1.0 0.190 62.6 -46.9 -71.1-160.0 22.4 13.6 21.4 94 94 A Y H 3> S+ 0 0 6 1,-0.3 4,-3.2 2,-0.2 5,-0.2 0.710 130.0 51.6 -33.9 -63.9 25.2 13.4 23.9 95 95 A G H 3> S+ 0 0 0 -29,-0.5 4,-1.5 1,-0.2 -1,-0.3 0.833 113.0 46.0 -56.6 -37.7 26.6 9.9 23.5 96 96 A K H <> S+ 0 0 47 -3,-1.0 4,-2.9 -5,-0.2 -1,-0.2 0.892 115.3 47.8 -72.9 -39.8 27.0 10.3 19.7 97 97 A Q H X S+ 0 0 0 -4,-1.7 4,-0.6 1,-0.2 14,-0.3 0.929 113.6 46.1 -68.2 -45.7 28.6 13.7 20.2 98 98 A W H < S+ 0 0 2 -4,-3.2 13,-1.6 1,-0.2 14,-1.0 0.778 126.8 28.6 -62.6 -39.9 31.0 12.5 22.9 99 99 A R H < S+ 0 0 64 -4,-1.5 -2,-0.2 11,-0.2 -1,-0.2 0.605 136.9 15.2-101.8 -18.3 32.1 9.4 21.0 100 100 A A H < + 0 0 27 -4,-2.9 10,-0.2 -5,-0.2 -2,-0.2 -0.191 62.1 177.8-157.8 60.0 31.7 10.3 17.3 101 101 A W E < -G 109 0C 2 8,-1.7 8,-2.2 -4,-0.6 2,-0.4 -0.552 37.2-124.6 -63.4 123.8 31.3 14.0 16.6 102 102 A P E -G 108 0C 10 0, 0.0 6,-0.2 0, 0.0 299,-0.2 -0.581 22.9-152.4 -78.8 125.1 31.1 14.0 12.8 103 103 A T > - 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