==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE(METHYLTRANSFERASE) 16-SEP-92 2BBQ . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.KAMB,J.FINER-MOORE,R.M.STROUD . 528 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20689.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 360 68.2 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 . 80 15.2 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 . 44 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 128 24.2 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 0 4 0 0 0 2 1 3 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 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 M > 0 0 6 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 149.1 23.7 20.6 49.9 2 2 A K H > + 0 0 144 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.879 360.0 48.5 -49.1 -48.0 24.4 24.2 51.0 3 3 A Q H > S+ 0 0 58 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.832 112.1 48.8 -66.2 -39.5 25.3 25.4 47.5 4 4 A Y H > S+ 0 0 0 -3,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.933 112.1 46.0 -64.1 -51.4 22.2 23.9 45.8 5 5 A L H X S+ 0 0 18 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.883 112.7 52.5 -69.3 -30.3 19.7 25.3 48.4 6 6 A E H X S+ 0 0 114 -4,-2.0 4,-1.9 -5,-0.2 -1,-0.2 0.908 108.2 50.2 -70.4 -37.2 21.5 28.7 48.1 7 7 A L H X S+ 0 0 0 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.940 109.7 52.7 -59.1 -49.0 21.1 28.7 44.3 8 8 A M H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.911 109.6 46.7 -53.1 -48.2 17.4 27.8 44.8 9 9 A Q H X S+ 0 0 77 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.873 109.8 56.5 -62.7 -35.5 16.8 30.8 47.1 10 10 A K H X S+ 0 0 52 -4,-1.9 4,-2.5 2,-0.2 5,-0.3 0.888 104.9 48.7 -67.0 -37.9 18.7 33.1 44.7 11 11 A V H X S+ 0 0 0 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.951 113.9 48.3 -73.4 -34.6 16.4 32.3 41.7 12 12 A L H < S+ 0 0 36 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.851 118.8 40.7 -61.1 -38.1 13.4 32.9 44.0 13 13 A D H < S+ 0 0 109 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.682 132.4 20.2 -83.7 -29.9 15.0 36.2 45.2 14 14 A E H < S+ 0 0 138 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.348 93.6 129.1-123.2 7.0 16.4 37.6 41.9 15 15 A G < - 0 0 24 -4,-2.0 2,-0.4 -5,-0.3 14,-0.2 -0.341 45.6-146.6 -73.2 143.9 14.3 35.6 39.4 16 16 A T E -A 28 0A 34 12,-2.1 12,-2.9 -2,-0.1 2,-0.4 -0.834 24.4-116.0-103.4 138.9 12.4 37.1 36.4 17 17 A Q E +A 27 0A 161 -2,-0.4 2,-0.3 10,-0.2 10,-0.2 -0.657 43.7 173.9 -72.7 126.7 9.2 35.6 35.3 18 18 A K E -A 26 0A 9 8,-2.0 8,-2.6 -2,-0.4 2,-0.2 -0.985 30.2-132.5-135.5 147.3 9.6 34.2 31.6 19 19 A N - 0 0 122 -2,-0.3 2,-0.3 6,-0.2 3,-0.0 -0.494 36.0-168.5 -84.2 170.0 7.4 32.2 29.3 20 20 A D > - 0 0 19 -2,-0.2 3,-2.3 1,-0.0 370,-0.1 -0.961 36.4 -80.2-154.3 177.2 9.3 29.3 27.6 21 21 A R T 3 S+ 0 0 120 1,-0.3 369,-0.1 -2,-0.3 243,-0.0 0.695 122.8 51.0 -54.4 -38.9 9.2 26.6 24.9 22 22 A T T 3 S- 0 0 32 241,-0.1 -1,-0.3 1,-0.0 242,-0.2 0.410 107.3-122.4 -83.0 -3.2 7.0 24.2 26.9 23 23 A G S < S+ 0 0 70 -3,-2.3 -2,-0.1 240,-0.1 -4,-0.0 0.662 83.0 111.5 68.8 14.1 4.3 26.9 27.7 24 24 A T S S- 0 0 43 -4,-0.0 -3,-0.1 186,-0.0 -5,-0.1 0.854 72.4-128.4 -85.1 -39.2 4.8 26.3 31.5 25 25 A G - 0 0 14 185,-0.1 185,-2.8 184,-0.1 186,-0.4 0.288 22.4-151.2 94.0 136.7 6.5 29.6 32.6 26 26 A T E -AB 18 209A 4 -8,-2.6 -8,-2.0 183,-0.3 2,-0.5 -0.811 17.4-132.2-127.7 164.5 9.7 29.8 34.7 27 27 A L E +AB 17 208A 23 181,-2.3 181,-2.2 -2,-0.3 2,-0.4 -1.000 46.5 177.9-106.9 125.3 11.4 32.0 37.2 28 28 A S E -AB 16 207A 0 -12,-2.9 -12,-2.1 -2,-0.5 2,-0.3 -0.972 32.4-167.1-137.0 151.1 15.0 32.5 36.0 29 29 A I E - B 0 206A 14 177,-2.6 177,-2.5 -2,-0.4 2,-0.4 -0.809 23.4-135.9-112.1 164.2 18.3 34.1 36.5 30 30 A F E S+ B 0 205A 7 -2,-0.3 175,-0.2 175,-0.2 174,-0.1 -0.989 70.2 20.8-120.9 119.8 21.1 34.2 33.9 31 31 A G E + 0 0 0 173,-2.1 2,-0.3 -2,-0.4 -1,-0.2 0.604 61.8 153.9 93.1 114.6 24.7 33.5 35.0 32 32 A H E - B 0 203A 25 171,-0.7 171,-2.3 -3,-0.1 2,-0.4 -0.930 18.6-163.8-163.0 149.4 25.8 31.6 38.2 33 33 A Q E + B 0 202A 45 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.995 8.7 175.5-139.7 141.5 28.8 29.6 39.3 34 34 A M E - B 0 201A 13 167,-1.8 167,-2.8 -2,-0.4 2,-0.4 -0.991 16.2-145.4-142.0 151.8 29.3 27.2 42.2 35 35 A R E - B 0 200A 91 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.948 5.9-166.7-121.6 133.6 32.1 24.9 43.2 36 36 A F E - B 0 199A 6 163,-2.3 163,-2.4 -2,-0.4 2,-0.8 -0.987 15.5-146.6-114.7 121.5 32.0 21.5 44.9 37 37 A N E > - B 0 198A 64 -2,-0.5 3,-2.2 161,-0.2 4,-0.2 -0.799 9.8-154.8 -86.5 115.6 35.2 20.3 46.3 38 38 A L G > S+ 0 0 6 159,-2.1 3,-0.6 -2,-0.8 -1,-0.1 0.577 87.3 70.2 -75.0 -5.9 34.9 16.5 45.8 39 39 A Q G 3 S+ 0 0 106 158,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.714 90.4 64.5 -76.3 -16.9 37.3 15.6 48.6 40 40 A D G < S- 0 0 111 -3,-2.2 2,-0.2 1,-0.3 -1,-0.2 0.656 123.4 -72.0 -78.4 -10.3 34.5 16.8 51.0 41 41 A G < - 0 0 11 -3,-0.6 -1,-0.3 -4,-0.2 188,-0.2 -0.679 65.3 -52.0 137.4 168.3 32.1 14.0 49.9 42 42 A F - 0 0 6 186,-2.7 2,-2.2 -2,-0.2 137,-0.1 -0.594 52.9-126.0 -75.0 126.1 30.0 13.0 46.9 43 43 A P + 0 0 2 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.305 57.8 139.0 -72.6 65.1 27.7 15.8 45.8 44 44 A L - 0 0 0 -2,-2.2 132,-0.1 184,-0.1 -2,-0.0 -0.926 59.1-109.9-105.6 125.3 24.4 14.0 45.8 45 45 A V - 0 0 1 -2,-0.5 5,-0.4 130,-0.2 3,-0.0 -0.237 28.9-172.9 -64.3 140.8 21.5 16.1 47.3 46 46 A T + 0 0 1 179,-0.1 209,-2.8 3,-0.1 -1,-0.2 0.481 69.8 78.5-101.3 -10.6 20.3 15.0 50.7 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.569 109.7 19.4 -87.0 1.9 17.2 17.3 51.1 48 48 A K S S- 0 0 17 207,-0.1 2,-0.4 209,-0.0 209,-0.3 -0.920 97.6 -97.6-153.7 151.7 15.2 15.1 48.8 49 49 A R - 0 0 148 -2,-0.3 2,-0.4 205,-0.2 209,-0.2 -0.629 38.3-158.6 -72.0 122.4 15.9 11.4 47.8 50 50 A C - 0 0 9 -2,-0.4 2,-1.2 -5,-0.4 3,-0.1 -0.832 19.8-121.1-106.1 148.0 17.7 11.0 44.4 51 51 A H >> - 0 0 91 -2,-0.4 4,-1.3 1,-0.2 3,-0.7 -0.721 24.9-174.7 -89.5 94.6 17.6 7.9 42.3 52 52 A L H 3> S+ 0 0 30 -2,-1.2 4,-2.9 1,-0.2 5,-0.3 0.811 78.8 66.5 -52.6 -44.2 21.2 6.8 41.9 53 53 A R H 3> S+ 0 0 105 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.916 104.4 45.4 -47.8 -43.8 20.3 4.0 39.5 54 54 A S H <> S+ 0 0 7 -3,-0.7 4,-2.1 1,-0.2 -1,-0.2 0.920 112.1 50.2 -69.5 -41.3 19.2 6.6 36.9 55 55 A I H X S+ 0 0 1 -4,-1.3 4,-1.7 2,-0.2 -1,-0.2 0.934 114.1 44.7 -64.5 -42.3 22.2 8.9 37.3 56 56 A I H X S+ 0 0 9 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.947 113.2 47.4 -74.4 -44.7 24.7 6.0 36.9 57 57 A H H X S+ 0 0 9 -4,-2.3 4,-2.0 -5,-0.3 -1,-0.2 0.838 108.4 55.0 -65.6 -33.8 23.1 4.3 33.9 58 58 A E H X S+ 0 0 11 -4,-2.1 4,-2.7 -5,-0.2 -1,-0.2 0.959 108.9 48.9 -64.6 -43.2 22.6 7.5 32.0 59 59 A L H X S+ 0 0 2 -4,-1.7 4,-2.8 1,-0.2 -2,-0.2 0.914 112.6 48.0 -57.8 -45.9 26.4 8.2 32.4 60 60 A L H X S+ 0 0 15 -4,-2.2 4,-1.1 2,-0.2 -1,-0.2 0.880 111.3 50.0 -65.7 -32.6 27.3 4.7 31.2 61 61 A W H >X>S+ 0 0 2 -4,-2.0 5,-1.6 2,-0.2 4,-0.6 0.937 110.6 50.4 -70.2 -49.6 24.9 5.0 28.3 62 62 A F H ><5S+ 0 0 0 -4,-2.7 3,-1.9 1,-0.2 -2,-0.2 0.937 108.8 51.5 -52.6 -52.7 26.6 8.3 27.3 63 63 A L H 3<5S+ 0 0 3 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.693 103.9 58.9 -64.6 -20.9 30.1 6.8 27.6 64 64 A Q H <<5S- 0 0 119 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.656 113.4-117.5 -75.3 -15.7 29.0 3.9 25.2 65 65 A G T <<5 + 0 0 22 -3,-1.9 -3,-0.2 -4,-0.6 -2,-0.1 0.553 63.6 151.4 88.3 10.1 28.1 6.4 22.4 66 66 A D < + 0 0 56 -5,-1.6 29,-0.5 29,-0.2 -1,-0.3 -0.443 28.6 171.6 -84.0 147.3 24.5 5.3 22.6 67 67 A T + 0 0 27 28,-0.1 23,-1.6 -2,-0.1 2,-0.4 0.146 56.6 88.3-131.4 16.7 21.4 7.6 21.8 68 68 A N B S-F 89 0B 39 21,-0.2 3,-0.5 22,-0.1 4,-0.4 -0.907 71.7-136.9-119.4 142.4 18.6 5.0 21.9 69 69 A I S > S+ 0 0 12 19,-1.7 4,-2.2 -2,-0.4 5,-0.2 0.416 78.9 99.6 -88.2 4.3 16.8 4.3 25.1 70 70 A A H >> S+ 0 0 45 2,-0.2 4,-2.5 1,-0.2 3,-0.5 0.964 86.3 49.8 -48.3 -50.9 16.6 0.4 24.8 71 71 A Y H 3> S+ 0 0 57 -3,-0.5 4,-1.6 1,-0.3 -1,-0.2 0.917 109.4 49.9 -52.5 -52.9 19.7 0.2 27.2 72 72 A L H 34>S+ 0 0 1 -4,-0.4 5,-2.6 1,-0.2 -1,-0.3 0.859 111.7 50.3 -60.2 -34.0 18.0 2.5 29.7 73 73 A H H X<5S+ 0 0 86 -4,-2.2 3,-2.0 -3,-0.5 -2,-0.2 0.903 103.1 57.3 -70.3 -39.9 14.8 0.2 29.4 74 74 A E H 3<5S+ 0 0 148 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.860 113.5 43.4 -58.8 -29.5 16.8 -3.0 30.0 75 75 A N T 3<5S- 0 0 55 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.206 118.0-111.9-104.4 22.4 17.9 -1.3 33.2 76 76 A N T < 5 + 0 0 112 -3,-2.0 2,-0.5 1,-0.2 -3,-0.2 0.851 68.1 140.5 54.7 45.9 14.5 0.1 34.2 77 77 A V < + 0 0 1 -5,-2.6 -1,-0.2 -8,-0.2 3,-0.1 -0.960 23.0 172.8-123.5 126.1 15.3 3.8 33.7 78 78 A T > + 0 0 86 -2,-0.5 3,-1.8 1,-0.1 4,-0.3 0.298 39.3 116.9-118.4 10.9 12.7 6.0 32.1 79 79 A I T 3 S+ 0 0 47 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.716 84.2 39.9 -58.7 -21.3 14.2 9.6 32.4 80 80 A W T >> S+ 0 0 25 -3,-0.1 3,-1.1 1,-0.1 4,-0.7 0.300 81.9 106.5-113.6 10.7 14.4 10.1 28.6 81 81 A D G X4 + 0 0 58 -3,-1.8 3,-0.9 1,-0.2 -1,-0.1 0.874 69.3 60.9 -64.8 -37.1 11.1 8.5 27.5 82 82 A E G 34 S+ 0 0 110 -4,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.626 108.7 43.4 -71.1 -5.4 9.1 11.6 26.6 83 83 A W G <4 S+ 0 0 44 -3,-1.1 -1,-0.2 2,-0.1 -2,-0.2 0.491 89.8 99.1-111.0 -11.6 11.6 12.8 23.9 84 84 A A << - 0 0 23 -3,-0.9 6,-0.2 -4,-0.7 5,-0.1 -0.519 68.8-125.6 -82.6 147.2 12.4 9.5 22.1 85 85 A D > - 0 0 66 4,-2.6 3,-2.9 -2,-0.2 -1,-0.1 -0.153 45.3 -74.1 -76.7-170.3 10.6 8.6 18.8 86 86 A E T 3 S+ 0 0 177 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.661 135.8 47.0 -62.9 -22.4 8.6 5.4 18.0 87 87 A N T 3 S- 0 0 112 2,-0.1 -1,-0.3 -18,-0.0 -17,-0.2 0.341 120.4-104.9 -98.0 2.5 11.9 3.5 17.8 88 88 A G S < S+ 0 0 9 -3,-2.9 -19,-1.7 1,-0.3 2,-0.2 0.504 72.2 144.5 84.7 3.0 13.5 4.9 21.0 89 89 A D B -F 68 0B 60 -21,-0.2 -4,-2.6 1,-0.1 -1,-0.3 -0.559 32.0-176.9 -84.3 141.6 15.9 7.2 19.1 90 90 A L - 0 0 3 -23,-1.6 52,-3.1 1,-0.4 53,-0.4 0.358 45.1-112.1-108.7 -8.7 16.8 10.6 20.4 91 91 A G - 0 0 22 -24,-0.3 2,-2.2 50,-0.2 -1,-0.4 -0.518 63.4 -37.4 98.2-178.5 18.9 11.9 17.5 92 92 A P S S+ 0 0 13 0, 0.0 49,-0.1 0, 0.0 -1,-0.1 -0.339 89.6 148.0 -77.1 59.6 22.7 12.5 17.7 93 93 A V >> - 0 0 4 -2,-2.2 4,-1.5 47,-0.1 3,-0.9 0.098 62.7 -39.5 -81.9-153.3 22.6 13.8 21.3 94 94 A Y H 3> S+ 0 0 4 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.748 129.6 51.5 -41.5 -61.0 25.4 13.4 23.9 95 95 A G H 3> S+ 0 0 1 -29,-0.5 4,-2.0 1,-0.2 5,-0.2 0.915 113.8 46.0 -46.7 -45.4 26.8 9.8 23.4 96 96 A K H <> S+ 0 0 50 -3,-0.9 4,-2.7 2,-0.2 -1,-0.2 0.912 114.7 45.7 -70.7 -40.5 27.3 10.4 19.7 97 97 A Q H X S+ 0 0 0 -4,-1.5 4,-0.7 1,-0.2 14,-0.4 0.943 114.2 48.6 -69.7 -43.1 28.9 13.8 20.0 98 98 A W H < S+ 0 0 3 -4,-3.0 13,-2.1 -5,-0.2 14,-1.2 0.882 125.9 26.6 -60.4 -40.5 31.2 12.7 22.8 99 99 A R H < S+ 0 0 56 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.646 136.9 18.7-104.4 -16.6 32.4 9.5 21.0 100 100 A A H < - 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