==== 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-99 1QQQ . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.FANTZ,D.SHAW,W.JENNINGS,A.FORSTHOEFEL,M.KITCHENS,J.PHAN,W. . 264 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13015.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 68.9 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 15.9 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 . 25 9.5 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 . 64 24.2 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 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 5 0, 0.0 4,-3.1 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 154.8 16.5 33.3 45.1 2 2 A K H > + 0 0 113 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.893 360.0 46.5 -49.2 -50.9 13.6 33.5 42.6 3 3 A Q H > S+ 0 0 52 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.891 114.7 48.0 -62.0 -40.2 10.9 33.7 45.3 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.936 112.6 47.0 -66.9 -47.5 12.9 36.3 47.3 5 5 A L H X S+ 0 0 19 -4,-3.1 4,-2.3 1,-0.2 -2,-0.2 0.861 109.4 54.5 -63.8 -35.9 13.6 38.5 44.2 6 6 A E H X S+ 0 0 114 -4,-2.3 4,-1.9 -5,-0.3 -1,-0.2 0.863 107.5 51.3 -66.7 -33.4 10.0 38.3 43.2 7 7 A L H X S+ 0 0 0 -4,-1.5 4,-2.4 2,-0.2 5,-0.2 0.928 107.9 51.2 -68.5 -43.9 9.0 39.6 46.6 8 8 A M H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.937 111.9 47.6 -56.3 -47.3 11.4 42.5 46.3 9 9 A Q H X S+ 0 0 78 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.862 109.2 54.3 -62.7 -37.3 9.9 43.4 43.0 10 10 A K H X>S+ 0 0 55 -4,-1.9 4,-3.5 2,-0.2 5,-0.5 0.912 107.6 49.1 -64.3 -43.6 6.4 43.1 44.4 11 11 A V H X5S+ 0 0 0 -4,-2.4 4,-1.9 3,-0.2 -1,-0.2 0.905 113.5 48.1 -63.1 -39.3 7.1 45.6 47.2 12 12 A L H <5S+ 0 0 33 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.939 119.8 37.1 -65.8 -46.4 8.5 48.0 44.7 13 13 A D H <5S+ 0 0 113 -4,-2.8 -2,-0.2 -5,-0.1 -3,-0.2 0.856 134.9 19.2 -75.0 -38.0 5.6 47.6 42.3 14 14 A E H <5S+ 0 0 133 -4,-3.5 -3,-0.2 -5,-0.2 -2,-0.2 0.537 91.5 116.0-112.9 -9.8 2.7 47.4 44.8 15 15 A G << - 0 0 17 -4,-1.9 2,-0.3 -5,-0.5 14,-0.2 -0.249 55.3-135.8 -64.6 150.1 4.1 48.8 48.1 16 16 A T E -A 28 0A 86 12,-2.5 12,-2.2 1,-0.0 2,-0.4 -0.822 22.4-111.5-105.4 147.2 2.6 51.9 49.6 17 17 A Q E +A 27 0A 117 -2,-0.3 10,-0.2 10,-0.2 2,-0.2 -0.629 60.4 115.6 -82.5 128.9 4.7 54.7 51.1 18 18 A K E -A 26 0A 92 8,-2.5 8,-0.7 -2,-0.4 2,-0.3 -0.495 52.0 -84.6-154.3-135.4 4.6 55.2 54.9 19 19 A N E -A 25 0A 112 6,-0.3 6,-0.2 -2,-0.2 2,-0.1 -0.955 15.5-129.9-150.6 167.6 6.9 55.0 57.9 20 20 A D S S- 0 0 55 4,-1.2 2,-3.9 -2,-0.3 3,-0.3 -0.336 78.8 -40.3-103.5-170.3 8.4 52.7 60.6 21 21 A R S S- 0 0 180 1,-0.2 3,-0.1 -2,-0.1 -1,-0.1 -0.195 116.5 -55.0 -58.0 71.4 8.3 53.5 64.3 22 22 A T S S+ 0 0 133 -2,-3.9 2,-0.3 1,-0.1 -1,-0.2 0.943 121.1 64.2 53.9 99.7 9.0 57.1 63.5 23 23 A G S S+ 0 0 56 -3,-0.3 -1,-0.1 1,-0.1 2,-0.1 -0.851 86.8 28.3 164.8-124.7 12.2 57.2 61.4 24 24 A T S S- 0 0 26 -2,-0.3 -4,-1.2 -5,-0.1 -2,-0.1 -0.421 75.7-127.1 -68.9 138.1 13.0 55.8 58.0 25 25 A G E -A 19 0A 10 -6,-0.2 185,-2.5 -2,-0.1 186,-0.3 -0.312 27.7-157.5 -78.2 169.9 10.0 55.6 55.7 26 26 A T E -AB 18 209A 3 -8,-0.7 -8,-2.5 183,-0.3 2,-0.5 -0.930 23.4-129.9-144.6 168.0 9.1 52.4 53.9 27 27 A L E +AB 17 208A 28 181,-2.1 181,-2.2 -2,-0.3 2,-0.3 -0.991 45.2 179.1-115.2 124.3 7.3 50.9 51.0 28 28 A S E -AB 16 207A 8 -12,-2.2 -12,-2.5 -2,-0.5 2,-0.3 -0.962 27.4-169.7-138.9 153.9 5.1 48.1 52.3 29 29 A I E - B 0 206A 19 177,-2.5 177,-2.3 -2,-0.3 2,-0.5 -0.839 22.6-133.4-125.7 164.0 2.6 45.5 51.4 30 30 A F E S+ B 0 205A 165 -2,-0.3 175,-0.2 1,-0.2 174,-0.2 -0.978 71.0 17.5-127.4 121.3 0.4 43.4 53.7 31 31 A G E + 0 0 38 173,-2.0 2,-0.3 -2,-0.5 -1,-0.2 0.712 63.0 162.8 88.9 108.3 0.1 39.7 53.3 32 32 A H E - B 0 203A 32 171,-1.3 171,-2.4 -3,-0.1 2,-0.3 -0.980 13.8-168.7-151.7 153.6 2.4 37.6 51.3 33 33 A Q E + B 0 202A 106 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.984 8.2 170.7-149.1 136.8 3.2 33.9 51.1 34 34 A M E - B 0 201A 15 167,-2.1 167,-2.8 -2,-0.3 2,-0.4 -0.971 18.7-140.6-143.4 158.2 6.0 32.0 49.4 35 35 A R E - B 0 200A 128 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.962 5.4-163.4-127.0 139.8 7.2 28.4 49.4 36 36 A F E - B 0 199A 4 163,-2.4 163,-2.4 -2,-0.4 2,-1.0 -0.970 14.5-147.4-122.6 113.2 10.6 26.8 49.4 37 37 A N E > - B 0 198A 58 -2,-0.5 3,-2.3 161,-0.2 161,-0.2 -0.722 10.6-157.9 -79.2 106.7 10.8 23.1 48.5 38 38 A L G > S+ 0 0 6 159,-2.3 3,-1.0 -2,-1.0 -1,-0.2 0.638 86.8 70.3 -63.1 -13.3 13.8 22.2 50.6 39 39 A Q G 3 S+ 0 0 93 158,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.666 92.2 60.2 -76.4 -15.9 14.5 19.2 48.4 40 40 A D G < S- 0 0 119 -3,-2.3 187,-0.3 1,-0.3 -1,-0.2 0.390 125.4 -66.3 -91.1 2.3 15.6 21.7 45.7 41 41 A G < - 0 0 16 -3,-1.0 -1,-0.3 -4,-0.1 188,-0.2 -0.435 62.7 -60.4 129.5 157.0 18.4 23.1 47.9 42 42 A F - 0 0 2 186,-2.5 2,-2.2 -2,-0.1 137,-0.1 -0.586 53.1-124.9 -73.4 124.8 19.0 25.0 51.1 43 43 A P + 0 0 1 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.381 54.3 145.1 -72.7 68.4 17.4 28.5 50.8 44 44 A L - 0 0 3 -2,-2.2 132,-0.1 134,-0.1 6,-0.1 -0.941 57.8-107.5-108.0 119.3 20.4 30.7 51.4 45 45 A V - 0 0 0 -2,-0.6 5,-0.4 130,-0.2 3,-0.0 -0.130 35.1-178.1 -46.9 134.2 20.2 33.9 49.4 46 46 A T + 0 0 0 3,-0.1 209,-3.0 208,-0.1 -1,-0.1 0.543 66.9 79.8-112.7 -15.5 22.8 33.9 46.6 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.429 110.8 21.3 -76.1 4.0 22.2 37.4 45.0 48 48 A K S S- 0 0 12 207,-0.1 209,-0.3 209,-0.0 2,-0.3 -0.906 104.3 -90.2-162.3 143.4 24.3 38.8 47.8 49 49 A R - 0 0 107 -2,-0.3 2,-0.3 206,-0.3 209,-0.3 -0.446 47.0-176.0 -68.6 125.7 26.8 37.0 50.0 50 50 A X - 0 0 40 -5,-0.4 2,-0.3 -2,-0.3 204,-0.1 -0.875 12.4-151.7-120.5 153.9 25.3 35.4 53.1 51 51 A H - 0 0 121 -2,-0.3 4,-0.3 1,-0.1 3,-0.0 -0.898 10.1-154.6-122.5 151.7 26.9 33.6 56.1 52 52 A L S > S+ 0 0 18 -2,-0.3 4,-2.8 2,-0.1 5,-0.3 0.447 72.4 95.3-103.2 -3.8 25.3 30.9 58.3 53 53 A R H > S+ 0 0 107 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.939 91.3 36.5 -53.0 -56.7 27.5 31.5 61.4 54 54 A S H > S+ 0 0 35 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.878 116.0 55.6 -66.6 -37.7 25.2 33.9 63.2 55 55 A I H > S+ 0 0 0 -4,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.928 109.4 45.8 -59.9 -49.2 22.1 31.9 62.1 56 56 A I H X S+ 0 0 9 -4,-2.8 4,-2.5 2,-0.2 5,-0.3 0.960 114.4 46.8 -60.6 -53.4 23.3 28.6 63.5 57 57 A H H X S+ 0 0 4 -4,-2.0 4,-2.1 -5,-0.3 -1,-0.2 0.910 112.2 50.5 -57.2 -44.0 24.4 30.1 66.8 58 58 A E H X S+ 0 0 13 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.906 111.1 48.4 -62.6 -41.3 21.2 32.0 67.3 59 59 A L H X S+ 0 0 2 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.917 111.1 48.8 -66.3 -43.4 19.0 28.9 66.6 60 60 A L H X S+ 0 0 16 -4,-2.5 4,-1.1 1,-0.2 -1,-0.2 0.893 112.3 51.4 -61.2 -37.4 21.0 26.7 69.0 61 61 A W H X>S+ 0 0 10 -4,-2.1 4,-0.8 -5,-0.3 5,-0.5 0.900 108.6 49.8 -65.9 -43.0 20.6 29.5 71.5 62 62 A F H ><5S+ 0 0 0 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.945 108.8 53.2 -59.9 -49.1 16.8 29.6 70.9 63 63 A L H 3<5S+ 0 0 2 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.738 104.1 55.8 -60.1 -25.5 16.6 25.9 71.4 64 64 A Q H 3<5S- 0 0 110 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.678 99.6-140.2 -81.1 -18.7 18.4 26.1 74.7 65 65 A G T <<5 + 0 0 15 -3,-1.3 2,-0.6 -4,-0.8 -3,-0.1 0.405 56.7 130.1 77.3 -3.2 15.8 28.6 76.0 66 66 A D < - 0 0 105 -5,-0.5 -1,-0.2 1,-0.1 -2,-0.1 -0.768 42.0-162.1 -87.0 121.9 18.2 30.9 77.9 67 67 A T + 0 0 19 -2,-0.6 23,-0.8 -3,-0.1 2,-0.4 0.172 56.1 106.5 -90.4 17.7 17.5 34.5 76.8 68 68 A N B > -F 89 0B 35 21,-0.2 3,-0.5 22,-0.1 4,-0.3 -0.797 69.8-136.8 -94.2 140.6 20.7 35.9 78.1 69 69 A I T 3> S+ 0 0 19 19,-2.4 4,-2.8 -2,-0.4 3,-0.2 0.412 75.4 107.5 -79.5 6.1 23.2 36.8 75.3 70 70 A A H 3> S+ 0 0 46 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.915 79.8 48.1 -46.0 -56.5 26.2 35.4 77.1 71 71 A Y H <> S+ 0 0 70 -3,-0.5 4,-1.0 1,-0.2 -1,-0.2 0.885 112.8 48.4 -53.7 -43.9 26.4 32.3 74.7 72 72 A L H 4>S+ 0 0 0 -4,-0.3 5,-3.5 -3,-0.2 -1,-0.2 0.887 111.3 52.2 -65.2 -37.6 26.1 34.6 71.7 73 73 A H H ><5S+ 0 0 127 -4,-2.8 3,-2.3 1,-0.2 -2,-0.2 0.932 103.8 53.9 -64.8 -48.0 28.8 36.8 73.1 74 74 A E H 3<5S+ 0 0 143 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.765 114.2 45.2 -59.2 -23.5 31.3 34.1 73.7 75 75 A N T 3<5S- 0 0 46 -4,-1.0 -1,-0.3 -5,-0.3 -2,-0.2 0.203 116.6-113.3-105.3 15.2 30.9 33.2 70.1 76 76 A N T < 5 + 0 0 127 -3,-2.3 2,-0.7 1,-0.2 -3,-0.2 0.827 64.1 149.2 57.8 35.9 31.1 36.8 68.8 77 77 A V < + 0 0 0 -5,-3.5 -1,-0.2 -8,-0.2 3,-0.2 -0.911 15.3 171.2-102.2 115.0 27.4 36.8 67.7 78 78 A T > + 0 0 86 -2,-0.7 3,-1.5 1,-0.1 4,-0.5 0.375 41.0 107.3-108.2 1.8 26.3 40.4 68.0 79 79 A I T 3 S+ 0 0 64 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.703 88.1 43.1 -57.5 -21.3 22.8 40.6 66.4 80 80 A W T >> S+ 0 0 11 -3,-0.2 3,-1.3 1,-0.1 4,-1.2 0.490 85.4 93.3-103.0 -4.2 21.1 40.9 69.8 81 81 A D T <4 S+ 0 0 70 -3,-1.5 3,-0.4 1,-0.3 -2,-0.1 0.868 76.7 65.4 -53.8 -42.5 23.5 43.4 71.4 82 82 A E T 34 S+ 0 0 159 -4,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.809 112.3 33.4 -50.8 -35.0 21.3 46.3 70.3 83 83 A W T <4 S+ 0 0 69 -3,-1.3 -1,-0.2 -4,-0.1 -2,-0.2 0.607 94.6 100.7-102.3 -14.7 18.5 45.1 72.6 84 84 A A < - 0 0 22 -4,-1.2 6,-0.2 -3,-0.4 -16,-0.1 -0.433 62.8-134.7 -75.5 147.4 20.3 43.5 75.6 85 85 A D > - 0 0 63 4,-2.0 3,-1.7 -2,-0.1 -1,-0.1 -0.136 42.2 -73.7 -87.5-170.8 20.6 45.4 78.8 86 86 A E T 3 S+ 0 0 178 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.860 134.8 45.2 -52.8 -42.9 23.6 45.9 81.1 87 87 A N T 3 S- 0 0 123 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.497 120.1-108.4 -82.0 -3.4 23.4 42.3 82.4 88 88 A G S < S+ 0 0 9 -3,-1.7 -19,-2.4 1,-0.3 2,-0.3 0.635 70.9 145.5 86.1 14.4 22.9 41.0 78.8 89 89 A D B -F 68 0B 68 -21,-0.2 -4,-2.0 1,-0.1 -1,-0.3 -0.630 31.7-177.4 -89.4 146.0 19.2 40.1 79.4 90 90 A L - 0 0 4 -23,-0.8 52,-2.4 1,-0.4 53,-0.3 0.407 42.0-120.5-117.2 -5.8 16.5 40.4 76.8 91 91 A G - 0 0 24 50,-0.2 2,-2.2 -24,-0.1 -1,-0.4 -0.397 64.1 -29.7 89.0-175.2 13.5 39.4 78.8 92 92 A P S S+ 0 0 12 0, 0.0 49,-0.2 0, 0.0 -1,-0.1 -0.311 87.7 150.0 -77.0 58.4 11.3 36.5 77.9 93 93 A V >> - 0 0 2 -2,-2.2 3,-1.7 47,-0.1 4,-1.2 -0.056 63.3 -44.0 -78.6-173.3 11.8 36.6 74.1 94 94 A Y H 3> S+ 0 0 8 1,-0.3 4,-2.9 2,-0.2 3,-0.4 0.636 132.5 48.4 -16.4 -70.6 11.8 33.6 71.7 95 95 A G H 3> S+ 0 0 3 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.846 110.6 51.5 -49.9 -43.9 13.8 31.0 73.6 96 96 A K H <> S+ 0 0 49 -3,-1.7 4,-2.5 1,-0.2 -1,-0.2 0.894 114.2 42.9 -63.2 -41.9 11.9 31.5 76.8 97 97 A Q H X S+ 0 0 0 -4,-1.2 4,-0.7 -3,-0.4 14,-0.4 0.894 113.8 52.1 -73.2 -37.6 8.5 31.1 75.1 98 98 A W H < S+ 0 0 2 -4,-2.9 14,-1.4 -5,-0.2 13,-1.2 0.889 127.3 20.5 -63.0 -41.4 9.7 28.1 73.0 99 99 A R H < S+ 0 0 53 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.2 0.645 138.4 19.5-105.7 -19.3 11.1 26.2 76.0 100 100 A A H < + 0 0 24 -4,-2.5 10,-0.2 -5,-0.3 -2,-0.2 -0.190 62.8 179.0-152.4 54.1 9.3 27.6 79.0 101 101 A W E < -G 109 0C 67 8,-2.2 8,-2.9 -4,-0.7 2,-0.3 -0.404 34.4-126.0 -58.6 119.9 6.1 29.4 78.2 102 102 A P E -G 108 0C 31 0, 0.0 6,-0.2 0, 0.0 -1,-0.1 -0.544 23.4-157.3 -76.5 132.4 4.8 30.5 81.7 103 103 A T > - 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