==== 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 19-APR-00 1EVG . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.PHAN,E.MAHDAVIAN,M.C.NIVENS,W.MINOR,S.BERGER,H.T.SPENCER, . 264 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12932.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 68.2 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 . 41 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 . 2 0.8 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 . 24 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.9 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 2 1 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 4 0, 0.0 4,-3.1 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 149.7 16.7 11.9 66.3 2 2 A K H > + 0 0 112 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.883 360.0 43.8 -45.5 -52.0 19.6 9.4 66.4 3 3 A Q H > S+ 0 0 54 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.898 114.8 49.5 -63.6 -41.6 22.3 12.1 66.6 4 4 A Y H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.914 112.3 47.5 -64.7 -43.9 20.3 14.1 69.2 5 5 A L H X S+ 0 0 21 -4,-3.1 4,-2.5 1,-0.2 -1,-0.2 0.857 107.6 55.8 -66.8 -37.0 19.7 11.1 71.4 6 6 A E H X S+ 0 0 115 -4,-2.1 4,-1.9 -5,-0.3 -1,-0.2 0.854 107.3 50.5 -64.6 -32.3 23.4 10.0 71.2 7 7 A L H X S+ 0 0 0 -4,-1.5 4,-2.7 2,-0.2 5,-0.2 0.935 108.0 52.0 -70.1 -44.5 24.3 13.5 72.5 8 8 A M H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.939 111.9 46.7 -54.9 -48.7 21.9 13.2 75.4 9 9 A Q H X S+ 0 0 74 -4,-2.5 4,-3.0 1,-0.2 -1,-0.2 0.861 110.0 53.4 -63.3 -37.0 23.4 9.8 76.3 10 10 A K H X>S+ 0 0 67 -4,-1.9 4,-3.3 2,-0.2 5,-0.5 0.914 108.7 48.5 -65.0 -42.8 26.9 11.2 76.0 11 11 A V H X5S+ 0 0 0 -4,-2.7 4,-2.1 3,-0.2 -2,-0.2 0.920 113.7 48.7 -62.9 -41.5 26.2 14.0 78.4 12 12 A L H <5S+ 0 0 32 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.950 119.8 36.1 -61.2 -50.5 24.6 11.4 80.8 13 13 A D H <5S+ 0 0 111 -4,-3.0 -2,-0.2 1,-0.1 -1,-0.2 0.830 135.2 19.5 -74.1 -35.5 27.6 9.1 80.6 14 14 A E H <5S+ 0 0 124 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.535 90.3 117.9-115.9 -8.2 30.5 11.6 80.3 15 15 A G << - 0 0 17 -4,-2.1 2,-0.4 -5,-0.5 14,-0.2 -0.214 57.2-130.4 -62.3 150.9 29.1 14.9 81.6 16 16 A T E -A 28 0A 82 12,-2.8 12,-1.9 1,-0.0 2,-0.4 -0.858 20.7-116.0-105.8 138.8 30.6 16.5 84.7 17 17 A Q E +A 27 0A 114 -2,-0.4 10,-0.2 10,-0.2 2,-0.2 -0.578 62.5 111.3 -75.0 124.0 28.5 17.7 87.6 18 18 A K E -A 26 0A 93 8,-2.4 8,-0.7 -2,-0.4 2,-0.3 -0.478 54.4 -95.0-154.0-130.8 28.7 21.4 88.2 19 19 A N - 0 0 109 6,-0.3 6,-0.2 -2,-0.2 2,-0.1 -0.901 17.6-134.0-155.2-178.4 26.4 24.5 87.8 20 20 A D S S- 0 0 50 4,-0.5 2,-3.8 -2,-0.3 6,-0.1 -0.240 76.8 -20.0-121.7-149.7 25.3 27.3 85.6 21 21 A R S S- 0 0 189 1,-0.2 0, 0.0 -2,-0.1 0, 0.0 0.267 115.2 -79.8 -47.6 21.1 24.6 31.1 85.9 22 22 A T S S+ 0 0 132 -2,-3.8 -1,-0.2 2,-0.2 2,-0.1 0.989 113.6 90.3 65.9 77.2 24.4 29.9 89.6 23 23 A G S S+ 0 0 61 1,-0.3 2,-0.2 240,-0.0 241,-0.1 -0.268 83.4 14.3-153.6-109.5 20.9 28.5 89.5 24 24 A T S S- 0 0 26 -2,-0.1 -4,-0.5 1,-0.1 -1,-0.3 -0.553 78.6-115.4 -84.7 142.7 20.3 24.9 88.6 25 25 A G - 0 0 14 -2,-0.2 185,-2.4 -6,-0.2 186,-0.3 -0.200 34.0-161.7 -69.6 165.9 23.1 22.3 88.5 26 26 A T E -AB 18 209A 3 -8,-0.7 -8,-2.4 183,-0.3 2,-0.5 -0.926 25.4-131.7-144.9 168.3 24.1 20.6 85.3 27 27 A L E -AB 17 208A 29 181,-2.0 181,-2.1 -2,-0.3 2,-0.3 -0.989 45.5-178.3-117.0 126.3 25.9 17.7 83.8 28 28 A S E -AB 16 207A 8 -12,-1.9 -12,-2.8 -2,-0.5 2,-0.3 -0.966 29.0-174.5-141.1 154.7 28.2 19.0 81.1 29 29 A I E - B 0 206A 20 177,-2.4 177,-2.3 -2,-0.3 2,-0.5 -0.869 23.9-133.8-129.8 162.3 30.7 18.2 78.4 30 30 A F E S+ B 0 205A 164 -2,-0.3 175,-0.2 1,-0.2 174,-0.2 -0.986 70.5 16.8-125.8 123.6 32.7 20.7 76.3 31 31 A G E + 0 0 40 173,-1.9 2,-0.3 -2,-0.5 -1,-0.2 0.642 63.1 157.4 86.5 116.6 33.0 20.3 72.6 32 32 A H E - B 0 203A 38 171,-1.1 171,-1.7 -3,-0.1 2,-0.3 -0.968 15.7-166.4-161.3 161.9 30.8 18.1 70.4 33 33 A Q E + B 0 202A 104 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.970 7.4 173.1-159.2 140.8 29.7 17.8 66.8 34 34 A M E - B 0 201A 15 167,-1.8 167,-2.5 -2,-0.3 2,-0.4 -0.965 18.9-137.7-145.7 160.1 27.0 16.1 64.8 35 35 A R E - B 0 200A 124 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.965 6.7-164.7-127.5 139.7 25.8 16.1 61.3 36 36 A F E - B 0 199A 4 163,-1.9 163,-2.1 -2,-0.4 2,-1.0 -0.968 15.6-146.5-124.2 112.1 22.4 16.1 59.7 37 37 A N E > - B 0 198A 63 -2,-0.5 3,-2.3 161,-0.2 161,-0.2 -0.707 10.6-156.5 -76.9 107.5 22.1 15.3 56.0 38 38 A L G > S+ 0 0 6 159,-2.4 3,-1.2 -2,-1.0 -1,-0.2 0.668 87.8 71.2 -62.0 -15.4 19.2 17.5 55.2 39 39 A Q G 3 S+ 0 0 95 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.684 91.7 59.8 -72.8 -17.8 18.5 15.2 52.2 40 40 A D G < S- 0 0 117 -3,-2.3 187,-0.3 1,-0.3 -1,-0.2 0.387 125.8 -67.5 -90.8 4.2 17.4 12.6 54.7 41 41 A G < - 0 0 15 -3,-1.2 -1,-0.3 -4,-0.1 188,-0.2 -0.408 63.2 -58.8 127.5 156.9 14.6 14.8 56.1 42 42 A F - 0 0 2 186,-2.6 2,-2.4 -2,-0.1 137,-0.1 -0.569 53.4-123.8 -72.9 123.3 14.0 17.9 58.1 43 43 A P + 0 0 1 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.351 55.7 144.4 -69.6 67.9 15.8 17.6 61.5 44 44 A L - 0 0 3 -2,-2.4 132,-0.1 184,-0.1 6,-0.0 -0.946 58.7-107.4-107.6 120.2 12.8 18.2 63.8 45 45 A V - 0 0 1 -2,-0.6 5,-0.4 130,-0.2 3,-0.1 -0.159 34.5-177.0 -48.2 133.3 13.0 16.1 67.0 46 46 A T + 0 0 0 179,-0.1 209,-3.0 3,-0.1 -1,-0.1 0.517 68.8 79.3-110.6 -12.2 10.5 13.2 66.9 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.437 110.9 20.9 -78.0 3.5 11.1 11.7 70.4 48 48 A K S S- 0 0 8 207,-0.1 2,-0.4 -3,-0.1 209,-0.3 -0.912 100.6 -93.6-164.4 141.1 9.1 14.5 71.8 49 49 A R + 0 0 116 -2,-0.3 209,-0.3 206,-0.3 2,-0.3 -0.485 47.8 177.5 -68.8 119.8 6.5 16.7 70.1 50 50 A X - 0 0 23 -5,-0.4 2,-0.3 -2,-0.4 -6,-0.0 -0.768 15.6-148.4-116.9 162.4 8.0 20.0 68.8 51 51 A H - 0 0 120 -2,-0.3 4,-0.2 1,-0.1 0, 0.0 -0.916 9.2-156.4-129.1 155.4 6.5 22.8 66.9 52 52 A L > + 0 0 16 -2,-0.3 4,-3.2 2,-0.1 5,-0.3 0.505 69.5 97.0-109.5 -7.9 8.0 25.2 64.3 53 53 A R H > S+ 0 0 102 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.912 91.1 37.0 -47.0 -58.8 5.6 28.1 64.6 54 54 A S H > S+ 0 0 32 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.921 115.9 55.5 -62.7 -44.4 7.8 30.2 67.0 55 55 A I H > S+ 0 0 1 -4,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.920 108.2 47.6 -53.9 -49.7 11.0 29.1 65.2 56 56 A I H X S+ 0 0 10 -4,-3.2 4,-2.4 2,-0.2 5,-0.3 0.950 113.1 47.0 -59.3 -51.9 9.7 30.3 61.8 57 57 A H H X S+ 0 0 5 -4,-2.0 4,-2.3 -5,-0.3 -1,-0.2 0.919 112.3 50.7 -56.4 -46.2 8.6 33.7 63.1 58 58 A E H X S+ 0 0 21 -4,-2.8 4,-2.9 2,-0.2 -1,-0.2 0.904 110.2 49.2 -60.6 -42.8 11.9 34.2 65.0 59 59 A L H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.944 112.1 46.7 -63.5 -47.9 14.0 33.4 61.9 60 60 A L H X S+ 0 0 14 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.883 113.1 51.9 -59.8 -37.5 12.1 35.7 59.7 61 61 A W H X>S+ 0 0 7 -4,-2.3 4,-0.9 -5,-0.3 5,-0.6 0.927 109.2 49.0 -64.1 -47.4 12.4 38.3 62.5 62 62 A F H ><5S+ 0 0 0 -4,-2.9 3,-1.7 1,-0.2 -2,-0.2 0.956 109.7 51.8 -56.1 -52.8 16.2 37.8 62.6 63 63 A L H 3<5S+ 0 0 2 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.804 104.3 57.6 -55.3 -32.7 16.4 38.1 58.9 64 64 A Q H 3<5S- 0 0 111 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.700 101.3-138.6 -72.5 -20.5 14.5 41.4 59.1 65 65 A G T <<5 + 0 0 18 -3,-1.7 2,-0.5 -4,-0.9 -3,-0.1 0.412 57.5 128.9 80.1 -1.9 17.2 42.8 61.4 66 66 A D < - 0 0 102 -5,-0.6 -1,-0.2 1,-0.1 29,-0.1 -0.775 41.2-163.6 -91.0 126.4 14.8 44.6 63.9 67 67 A T + 0 0 21 -2,-0.5 23,-0.7 -3,-0.1 2,-0.4 0.200 56.2 104.9 -94.1 15.6 15.5 43.6 67.5 68 68 A N B > S-F 89 0B 36 21,-0.2 3,-0.6 22,-0.1 4,-0.3 -0.813 70.9-135.5 -94.3 138.3 12.3 44.9 69.0 69 69 A I T 3> S+ 0 0 19 19,-2.5 4,-3.1 -2,-0.4 5,-0.2 0.414 76.6 106.4 -75.0 4.1 9.9 42.1 69.9 70 70 A A H 3> S+ 0 0 41 1,-0.2 4,-3.5 2,-0.2 5,-0.3 0.923 80.5 46.9 -48.0 -56.5 6.8 43.9 68.4 71 71 A Y H <> S+ 0 0 69 -3,-0.6 4,-1.0 1,-0.2 -1,-0.2 0.903 114.0 48.8 -53.8 -44.1 6.6 41.6 65.3 72 72 A L H 4>S+ 0 0 0 -4,-0.3 5,-3.2 2,-0.2 3,-0.4 0.908 113.7 46.5 -62.8 -42.5 7.0 38.6 67.5 73 73 A H H ><5S+ 0 0 116 -4,-3.1 3,-3.3 1,-0.2 -2,-0.2 0.957 104.1 59.9 -64.2 -50.7 4.3 39.8 69.9 74 74 A E H 3<5S+ 0 0 139 -4,-3.5 -1,-0.2 1,-0.3 -2,-0.2 0.792 113.4 41.7 -45.8 -29.8 2.0 40.7 67.0 75 75 A N T 3<5S- 0 0 47 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.169 117.6-109.2-107.5 15.9 2.2 37.0 66.2 76 76 A N T < 5 + 0 0 120 -3,-3.3 2,-0.7 1,-0.2 -3,-0.2 0.810 67.4 146.5 61.3 32.2 2.0 35.6 69.7 77 77 A V < + 0 0 0 -5,-3.2 -1,-0.2 -8,-0.2 3,-0.2 -0.905 15.4 168.6-100.7 115.0 5.6 34.5 69.8 78 78 A T >> + 0 0 81 -2,-0.7 3,-1.6 1,-0.1 4,-0.5 0.401 39.7 106.6-111.5 3.0 6.8 34.9 73.4 79 79 A I T 34 S+ 0 0 59 1,-0.3 -1,-0.1 2,-0.1 4,-0.1 0.666 88.2 45.1 -59.3 -17.0 10.2 33.2 73.7 80 80 A W T >> S+ 0 0 14 -3,-0.2 4,-1.3 1,-0.1 3,-1.0 0.500 86.0 92.2-103.2 -6.0 11.9 36.6 73.8 81 81 A D T <4 S+ 0 0 66 -3,-1.6 3,-0.4 1,-0.3 -2,-0.1 0.864 77.8 62.9 -52.6 -43.6 9.6 38.2 76.4 82 82 A E T 3< S+ 0 0 151 -4,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.837 112.4 35.5 -52.3 -38.1 11.7 37.1 79.3 83 83 A W T <4 S+ 0 0 75 -3,-1.0 -1,-0.2 -4,-0.1 -2,-0.2 0.622 94.5 104.0 -96.4 -13.9 14.6 39.2 78.0 84 84 A A < - 0 0 23 -4,-1.3 6,-0.2 -3,-0.4 2,-0.1 -0.407 62.5-134.9 -73.1 143.9 12.7 42.2 76.6 85 85 A D > - 0 0 58 4,-2.4 3,-2.8 -2,-0.1 -1,-0.1 -0.238 41.9 -78.5 -86.6-177.7 12.6 45.5 78.4 86 86 A E T 3 S+ 0 0 174 1,-0.3 -2,-0.1 2,-0.2 -1,-0.0 0.846 134.2 48.5 -49.7 -41.6 9.6 47.8 79.0 87 87 A N T 3 S- 0 0 116 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.430 119.9-109.8 -81.7 2.6 9.8 49.1 75.4 88 88 A G S < S+ 0 0 9 -3,-2.8 -19,-2.5 1,-0.3 2,-0.3 0.677 72.5 143.4 78.4 16.3 10.2 45.6 74.1 89 89 A D B -F 68 0B 63 -21,-0.2 -4,-2.4 1,-0.1 -1,-0.3 -0.651 33.7-177.4 -92.1 148.3 13.8 46.2 73.2 90 90 A L - 0 0 4 -23,-0.7 52,-2.6 1,-0.4 53,-0.3 0.294 42.5-121.7-121.3 0.1 16.5 43.5 73.5 91 91 A G - 0 0 24 50,-0.2 2,-2.2 1,-0.1 -1,-0.4 -0.331 65.8 -24.5 83.4-172.0 19.5 45.6 72.5 92 92 A P S S+ 0 0 13 0, 0.0 49,-0.2 0, 0.0 -1,-0.1 -0.306 87.0 152.9 -75.8 60.8 21.7 44.6 69.5 93 93 A V >> - 0 0 0 -2,-2.2 3,-1.5 47,-0.1 4,-1.1 -0.080 61.9 -48.8 -79.7-177.0 21.0 40.9 69.5 94 94 A Y H 3> S+ 0 0 10 1,-0.3 4,-2.8 2,-0.2 3,-0.4 0.647 131.9 50.8 -16.6 -68.6 21.2 38.4 66.5 95 95 A G H 3> S+ 0 0 3 1,-0.2 4,-2.5 2,-0.2 5,-0.4 0.895 109.3 51.1 -46.7 -51.3 19.1 40.4 64.0 96 96 A K H <> S+ 0 0 51 -3,-1.5 4,-2.1 1,-0.2 -1,-0.2 0.886 114.8 42.8 -55.9 -42.6 21.1 43.6 64.4 97 97 A Q H X S+ 0 0 0 -4,-1.1 4,-0.8 -3,-0.4 14,-0.4 0.875 113.2 52.5 -73.8 -37.4 24.4 41.8 63.9 98 98 A W H < S+ 0 0 0 -4,-2.8 14,-1.5 -5,-0.2 13,-1.1 0.904 126.8 20.2 -62.5 -45.3 23.2 39.7 61.0 99 99 A R H < S+ 0 0 53 -4,-2.5 -2,-0.2 11,-0.2 -3,-0.2 0.620 139.1 18.6-103.4 -19.0 21.9 42.7 59.0 100 100 A A H < - 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