==== 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 07-JUN-00 1F4E . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.A.ERLANSON,A.C.BRAISTED,D.R.RAPHAEL,M.RANDAL,R.M.STROUD,E. . 266 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13161.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 15.8 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 . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 22 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 24.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 1 0 1 1 0 0 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 1 1 2 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 1 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 11 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 154.7 54.4 65.9 82.6 2 2 A K H > + 0 0 154 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.874 360.0 44.8 -51.5 -49.3 56.9 65.6 85.6 3 3 A Q H > S+ 0 0 64 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.915 114.2 50.1 -63.9 -39.1 54.2 65.3 88.3 4 4 A Y H > S+ 0 0 0 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.930 112.0 46.3 -64.6 -45.7 52.2 62.8 86.3 5 5 A L H X S+ 0 0 22 -4,-2.8 4,-2.4 2,-0.2 5,-0.2 0.880 109.8 55.0 -65.6 -35.2 55.2 60.6 85.6 6 6 A E H X S+ 0 0 107 -4,-2.3 4,-2.4 -5,-0.3 -1,-0.2 0.919 108.0 49.8 -63.8 -39.4 56.2 60.8 89.2 7 7 A L H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.2 5,-0.2 0.945 109.1 51.4 -65.2 -42.4 52.8 59.5 90.1 8 8 A M H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.928 111.7 46.9 -55.9 -47.6 53.0 56.6 87.6 9 9 A Q H X S+ 0 0 79 -4,-2.4 4,-3.6 1,-0.2 5,-0.2 0.905 109.6 55.1 -63.6 -37.8 56.4 55.6 89.1 10 10 A K H X S+ 0 0 74 -4,-2.4 4,-3.5 2,-0.2 5,-0.4 0.930 107.2 48.0 -61.9 -44.8 55.0 55.8 92.6 11 11 A V H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.925 115.2 46.7 -61.7 -42.3 52.1 53.5 91.9 12 12 A L H < S+ 0 0 31 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.946 116.8 44.1 -63.6 -47.8 54.5 51.0 90.3 13 13 A D H < S+ 0 0 105 -4,-3.6 -2,-0.2 1,-0.2 -1,-0.2 0.855 136.6 7.8 -68.7 -38.6 57.0 51.4 93.2 14 14 A E H < S+ 0 0 118 -4,-3.5 -3,-0.2 -5,-0.2 -2,-0.2 0.444 88.2 122.4-129.0 7.3 54.4 51.2 96.0 15 15 A G < - 0 0 16 -4,-2.8 2,-0.3 -5,-0.4 14,-0.2 -0.286 54.5-132.2 -66.9 153.7 51.0 50.3 94.7 16 16 A T E -A 28 0A 93 12,-2.6 12,-2.1 2,-0.0 2,-0.4 -0.815 29.3 -95.0-106.3 147.0 49.5 47.1 96.2 17 17 A Q E +A 27 0A 179 -2,-0.3 2,-0.3 10,-0.2 10,-0.3 -0.521 59.8 159.9 -63.0 115.8 47.8 44.4 94.1 18 18 A K E -A 26 0A 101 8,-3.6 8,-0.8 -2,-0.4 2,-0.1 -0.974 30.7-137.9-148.1 129.9 44.1 45.2 94.0 19 19 A N E -A 25 0A 112 -2,-0.3 6,-0.3 6,-0.2 2,-0.1 -0.512 16.5-133.0 -82.3 157.2 41.1 44.2 91.8 20 20 A D - 0 0 45 4,-2.4 3,-0.4 -2,-0.1 -1,-0.1 -0.262 40.3 -86.2 -97.1-177.1 38.3 46.4 90.5 21 21 A R S S+ 0 0 256 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.801 128.9 53.1 -59.8 -34.6 34.6 45.7 90.5 22 22 A T S S- 0 0 89 2,-0.1 -1,-0.3 241,-0.0 3,-0.1 0.845 120.0-107.7 -68.5 -40.0 34.9 43.9 87.2 23 23 A G S S+ 0 0 50 1,-0.4 2,-0.4 -3,-0.4 -2,-0.1 0.303 73.6 138.7 120.7 -2.4 37.7 41.6 88.4 24 24 A T - 0 0 28 1,-0.1 -4,-2.4 239,-0.1 -1,-0.4 -0.646 53.3-123.9 -74.7 129.2 40.5 43.3 86.5 25 25 A G E -A 19 0A 18 -2,-0.4 185,-2.1 -6,-0.3 186,-0.3 -0.261 31.9-178.7 -72.4 155.1 43.6 43.6 88.7 26 26 A T E -AB 18 209A 8 -8,-0.8 -8,-3.6 183,-0.3 2,-0.5 -0.946 31.8-123.3-144.9 164.3 45.3 46.8 89.5 27 27 A L E -AB 17 208A 35 181,-2.2 181,-2.2 -2,-0.3 2,-0.4 -0.963 45.9-170.1-103.0 133.5 48.3 48.2 91.4 28 28 A S E -AB 16 207A 8 -12,-2.1 -12,-2.6 -2,-0.5 2,-0.3 -0.966 27.0-176.0-140.6 142.3 46.9 50.8 93.8 29 29 A I E - B 0 206A 18 177,-2.4 177,-2.2 -2,-0.4 2,-0.5 -0.858 23.0-136.7-121.6 160.6 47.9 53.6 96.3 30 30 A F E S+ B 0 205A 163 -2,-0.3 175,-0.2 1,-0.2 174,-0.2 -0.968 70.2 16.0-122.0 121.7 45.5 55.6 98.4 31 31 A G E + 0 0 38 173,-2.1 2,-0.3 -2,-0.5 -1,-0.2 0.656 63.3 160.9 93.0 111.2 45.9 59.3 98.8 32 32 A H E - B 0 203A 38 171,-1.2 171,-2.4 -3,-0.1 2,-0.3 -0.964 16.5-161.5-157.3 156.1 48.0 61.5 96.5 33 33 A Q E + B 0 202A 107 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.985 8.2 176.9-148.5 136.6 48.3 65.2 95.6 34 34 A M E - B 0 201A 5 167,-2.2 167,-2.9 -2,-0.3 2,-0.4 -0.962 14.6-148.0-134.6 154.0 49.8 67.1 92.7 35 35 A R E - B 0 200A 120 -2,-0.3 2,-0.6 165,-0.2 165,-0.2 -0.976 5.6-167.1-131.7 133.9 49.8 70.8 91.9 36 36 A F E - B 0 199A 14 163,-2.5 163,-2.6 -2,-0.4 2,-0.9 -0.958 15.6-146.5-118.0 113.8 49.8 72.4 88.4 37 37 A N E > - B 0 198A 52 -2,-0.6 3,-2.3 161,-0.2 4,-0.3 -0.715 11.6-156.4 -79.0 110.4 50.6 76.2 88.3 38 38 A L G > S+ 0 0 6 159,-2.3 3,-0.9 -2,-0.9 -1,-0.2 0.717 90.1 65.4 -67.3 -18.7 48.4 77.1 85.3 39 39 A Q G 3 S+ 0 0 87 158,-0.5 -1,-0.3 1,-0.2 3,-0.1 0.731 92.5 63.3 -75.3 -15.1 50.6 80.1 84.6 40 40 A D G < S- 0 0 119 -3,-2.3 187,-0.3 1,-0.3 -1,-0.2 0.664 125.3 -72.9 -79.2 -14.3 53.4 77.6 83.8 41 41 A G < - 0 0 16 -3,-0.9 -1,-0.3 -4,-0.3 188,-0.2 -0.640 63.3 -54.0 137.3 159.2 51.3 76.3 80.8 42 42 A F - 0 0 2 186,-2.9 2,-2.4 -2,-0.2 137,-0.1 -0.602 54.3-126.9 -71.7 124.2 48.2 74.2 80.1 43 43 A P + 0 0 2 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.296 54.3 144.0 -77.8 64.1 48.6 70.8 81.9 44 44 A L - 0 0 3 -2,-2.4 132,-0.1 134,-0.1 -2,-0.0 -0.880 58.9-106.9-100.2 117.2 48.0 68.5 79.0 45 45 A V - 0 0 0 -2,-0.6 5,-0.4 130,-0.2 -1,-0.0 -0.152 32.7-173.9 -43.6 130.5 50.2 65.3 79.2 46 46 A T + 0 0 0 179,-0.1 209,-2.8 3,-0.1 -1,-0.1 0.598 69.9 79.2-105.6 -13.3 53.0 65.5 76.5 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 175,-0.1 -1,-0.1 0.473 110.0 19.1 -78.3 0.7 54.5 62.0 77.1 48 48 A K S S- 0 0 9 207,-0.1 2,-0.4 209,-0.0 209,-0.3 -0.928 98.4 -96.5-156.3 146.0 51.6 60.5 75.0 49 49 A R - 0 0 118 -2,-0.3 2,-0.5 206,-0.2 209,-0.3 -0.511 41.6-167.9 -70.7 127.3 49.3 62.4 72.5 50 50 A C - 0 0 3 -5,-0.4 2,-0.4 -2,-0.4 -6,-0.0 -0.950 10.3-144.9-118.3 125.7 46.1 63.3 74.3 51 51 A H - 0 0 137 -2,-0.5 4,-0.2 1,-0.1 3,-0.1 -0.773 11.2-171.0 -90.7 139.5 43.1 64.5 72.3 52 52 A L > + 0 0 18 -2,-0.4 4,-2.6 1,-0.1 5,-0.3 0.480 59.6 97.6-107.7 -2.0 40.9 67.2 73.8 53 53 A R H > S+ 0 0 103 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.930 91.5 40.5 -50.0 -54.0 37.9 67.3 71.4 54 54 A S H > S+ 0 0 28 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.837 113.5 54.6 -64.6 -36.7 35.7 65.0 73.6 55 55 A I H > S+ 0 0 3 -4,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.914 107.6 49.2 -65.5 -42.9 36.8 66.7 76.8 56 56 A I H X S+ 0 0 14 -4,-2.6 4,-2.1 1,-0.2 5,-0.2 0.958 114.3 44.4 -64.2 -48.7 35.9 70.2 75.6 57 57 A H H X S+ 0 0 7 -4,-2.0 4,-2.0 -5,-0.3 -1,-0.2 0.908 112.2 54.3 -62.7 -39.2 32.4 69.0 74.5 58 58 A E H X S+ 0 0 4 -4,-2.5 4,-3.1 2,-0.2 -2,-0.2 0.924 108.2 48.6 -60.4 -43.9 32.0 67.0 77.7 59 59 A L H X S+ 0 0 1 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.932 111.4 49.0 -63.5 -41.7 32.7 70.1 79.9 60 60 A L H X S+ 0 0 20 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.883 112.7 49.0 -62.8 -40.1 30.3 72.3 77.9 61 61 A W H X>S+ 0 0 3 -4,-2.0 5,-1.0 -5,-0.2 4,-0.9 0.937 110.1 50.9 -68.1 -42.4 27.7 69.5 78.3 62 62 A F H ><5S+ 0 0 0 -4,-3.1 3,-1.1 1,-0.2 -2,-0.2 0.925 109.8 50.4 -60.6 -44.5 28.4 69.3 82.0 63 63 A L H 3<5S+ 0 0 3 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.790 104.0 58.5 -65.8 -27.5 27.9 73.1 82.4 64 64 A Q H 3<5S- 0 0 77 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.686 109.9-125.4 -71.2 -24.3 24.6 72.9 80.5 65 65 A G T <<5 + 0 0 0 -3,-1.1 2,-0.2 -4,-0.9 -3,-0.1 0.505 60.7 143.9 92.8 1.9 23.3 70.5 83.2 66 66 A D < + 0 0 33 -5,-1.0 -1,-0.3 1,-0.1 29,-0.3 -0.493 28.9 175.1 -75.1 133.3 22.4 67.9 80.7 67 67 A T + 0 0 23 -2,-0.2 23,-0.9 28,-0.1 2,-0.5 0.256 55.4 96.9-119.5 3.5 22.8 64.2 81.4 68 68 A N B > S-F 89 0B 35 21,-0.2 3,-0.7 22,-0.1 4,-0.3 -0.816 72.0-139.8 -88.0 137.2 21.2 62.9 78.2 69 69 A I T 3> S+ 0 0 6 19,-2.7 4,-3.0 -2,-0.5 3,-0.3 0.520 75.5 102.7 -81.1 6.1 23.9 62.1 75.7 70 70 A A H 3> S+ 0 0 52 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.874 81.6 52.5 -53.8 -40.5 22.2 63.4 72.5 71 71 A Y H <> S+ 0 0 54 -3,-0.7 4,-1.0 2,-0.2 -1,-0.2 0.907 111.5 46.7 -59.3 -43.2 24.3 66.6 72.6 72 72 A L H >4>S+ 0 0 0 -4,-0.3 5,-2.5 -3,-0.3 3,-1.0 0.966 113.4 49.5 -63.9 -44.3 27.4 64.5 72.7 73 73 A H H ><5S+ 0 0 78 -4,-3.0 3,-2.0 1,-0.3 -2,-0.2 0.899 101.4 61.2 -62.7 -35.6 25.9 62.4 69.9 74 74 A E H 3<5S+ 0 0 154 -4,-3.3 -1,-0.3 1,-0.3 -2,-0.2 0.782 113.7 38.9 -55.3 -30.1 25.2 65.5 67.8 75 75 A N T <<5S- 0 0 47 -4,-1.0 -1,-0.3 -3,-1.0 -2,-0.2 0.200 117.0-112.6-106.2 11.7 29.0 66.0 67.9 76 76 A N T < 5 + 0 0 123 -3,-2.0 2,-0.6 1,-0.2 -3,-0.2 0.915 64.1 150.9 53.5 46.4 30.0 62.4 67.5 77 77 A V < + 0 0 0 -5,-2.5 -1,-0.2 -8,-0.2 3,-0.2 -0.937 15.9 173.3-102.0 118.5 31.4 62.2 71.1 78 78 A T > + 0 0 74 -2,-0.6 3,-1.4 1,-0.1 4,-0.4 0.316 40.9 110.0-114.5 10.9 31.0 58.6 72.3 79 79 A I T 3 S+ 0 0 27 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.706 86.1 42.4 -65.3 -17.0 32.8 58.5 75.6 80 80 A W T >> S+ 0 0 0 -3,-0.2 3,-1.3 1,-0.1 4,-0.9 0.406 86.2 99.7-103.9 -2.8 29.5 58.2 77.6 81 81 A D G X4 S+ 0 0 59 -3,-1.4 3,-0.8 1,-0.2 -2,-0.1 0.868 73.6 58.6 -50.7 -44.6 27.9 55.7 75.3 82 82 A E G 34 S+ 0 0 161 -4,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.762 111.6 42.3 -66.3 -16.9 28.7 52.5 77.3 83 83 A W G <4 S+ 0 0 102 -3,-1.3 -1,-0.2 -4,-0.1 2,-0.2 0.558 93.7 98.4 -99.4 -15.1 26.8 53.9 80.3 84 84 A A << - 0 0 23 -4,-0.9 6,-0.2 -3,-0.8 5,-0.1 -0.542 65.6-134.6 -79.6 145.5 23.8 55.4 78.6 85 85 A D > - 0 0 88 4,-2.3 3,-2.1 -2,-0.2 -1,-0.1 -0.182 45.9 -75.0 -82.5-172.8 20.5 53.5 78.3 86 86 A E T 3 S+ 0 0 200 1,-0.3 -2,-0.1 2,-0.2 -1,-0.0 0.837 133.4 48.8 -55.4 -39.3 18.4 53.2 75.1 87 87 A N T 3 S- 0 0 128 1,-0.1 -1,-0.3 2,-0.1 -17,-0.2 0.384 122.3-103.7 -80.7 -0.7 17.1 56.8 75.3 88 88 A G S < S+ 0 0 8 -3,-2.1 -19,-2.7 1,-0.3 2,-0.2 0.520 73.6 149.1 89.5 7.4 20.6 58.1 75.8 89 89 A D B +F 68 0B 64 -21,-0.2 -4,-2.3 1,-0.1 -1,-0.3 -0.479 30.8 178.1 -83.9 141.1 20.0 58.7 79.6 90 90 A L - 0 0 4 -23,-0.9 52,-2.7 1,-0.4 53,-0.3 0.348 43.3-118.7-113.0 -0.4 22.6 58.4 82.3 91 91 A G - 0 0 24 50,-0.2 2,-1.9 1,-0.1 -1,-0.4 -0.293 66.3 -33.0 78.2-178.3 20.6 59.4 85.4 92 92 A P S S+ 0 0 12 0, 0.0 5,-0.2 0, 0.0 49,-0.2 -0.289 86.3 153.9 -82.8 57.1 21.5 62.4 87.4 93 93 A V >> - 0 0 1 -2,-1.9 3,-1.9 47,-0.1 4,-1.0 -0.008 61.0 -43.6 -75.4-179.4 25.3 62.4 86.9 94 94 A Y H 3> S+ 0 0 2 1,-0.3 4,-2.4 2,-0.2 3,-0.4 0.599 133.0 46.9 -12.1 -74.4 27.8 65.2 87.1 95 95 A G H 3> S+ 0 0 0 -29,-0.3 4,-2.0 1,-0.2 -1,-0.3 0.814 109.8 53.3 -48.9 -44.7 25.9 67.9 85.1 96 96 A K H <> S+ 0 0 35 -3,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.904 113.5 43.8 -63.1 -38.4 22.6 67.4 86.9 97 97 A Q H X S+ 0 0 0 -4,-1.0 4,-0.7 -3,-0.4 14,-0.4 0.865 112.2 52.5 -74.1 -38.8 24.3 67.9 90.3 98 98 A W H < S+ 0 0 1 -4,-2.4 13,-1.5 -5,-0.2 14,-1.3 0.873 127.3 19.9 -60.2 -42.7 26.4 70.9 89.1 99 99 A R H < S+ 0 0 36 -4,-2.0 -2,-0.2 11,-0.2 -1,-0.2 0.635 138.3 19.7-103.1 -21.8 23.3 72.8 87.8 100 100 A A H < + 0 0 2 -4,-2.4 10,-0.2 -5,-0.3 -2,-0.2 -0.205 63.8 177.3-151.2 45.8 20.2 71.3 89.5 101 101 A W E < -G 109 0C 64 8,-1.8 8,-3.3 -4,-0.7 2,-0.2 -0.440 34.1-128.0 -55.0 118.3 21.1 69.4 92.7 102 102 A P E -G 108 0C 29 0, 0.0 6,-0.2 0, 0.0 -1,-0.1 -0.508 23.2-156.7 -79.2 134.4 17.6 68.3 94.0 103 103 A T > - 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