==== 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 28-NOV-07 3BHR . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR S.A.ROBERTS,W.R.MONTFORT . 264 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12637.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 70.8 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 . 26 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 25.4 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 0 2 0 0 0 0 0 0 1 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 6 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 150.5 60.2 -14.9 30.4 2 2 A K H > + 0 0 146 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.887 360.0 46.5 -52.0 -50.1 62.7 -12.6 32.0 3 3 A Q H > S+ 0 0 62 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.873 114.3 50.4 -64.1 -34.9 60.1 -10.2 33.6 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.904 110.8 45.3 -72.0 -43.7 58.1 -13.2 34.9 5 5 A L H X S+ 0 0 21 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.892 109.9 57.3 -69.9 -35.5 61.0 -15.1 36.5 6 6 A E H X S+ 0 0 118 -4,-2.4 4,-1.9 -5,-0.3 -2,-0.2 0.903 108.0 47.3 -56.7 -41.5 62.2 -11.8 38.0 7 7 A L H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.910 109.4 53.0 -67.2 -45.4 58.8 -11.4 39.7 8 8 A M H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.926 111.3 46.2 -54.5 -47.0 58.8 -15.0 40.9 9 9 A Q H X S+ 0 0 82 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.873 110.7 53.3 -63.5 -41.4 62.2 -14.5 42.6 10 10 A K H X S+ 0 0 56 -4,-1.9 4,-2.9 2,-0.2 5,-0.4 0.885 107.5 50.7 -62.3 -41.9 61.1 -11.1 44.1 11 11 A V H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.916 112.7 47.3 -64.4 -40.7 58.0 -12.8 45.7 12 12 A L H < S+ 0 0 36 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.919 120.7 36.9 -64.0 -43.2 60.3 -15.5 47.2 13 13 A D H < S+ 0 0 115 -4,-2.6 -2,-0.2 -5,-0.1 -1,-0.2 0.818 133.8 20.8 -79.4 -34.2 62.8 -13.0 48.5 14 14 A E H < S+ 0 0 126 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.501 91.1 112.0-116.8 -11.0 60.5 -10.2 49.6 15 15 A G < - 0 0 15 -4,-1.9 2,-0.3 -5,-0.4 14,-0.2 -0.344 55.3-140.7 -71.0 148.1 57.1 -11.7 50.1 16 16 A T E -A 28 0A 95 12,-2.3 12,-2.4 -2,-0.0 2,-0.3 -0.813 27.6-100.0-106.1 151.2 55.6 -12.0 53.5 17 17 A Q E +A 27 0A 181 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.549 48.7 176.7 -70.1 129.0 53.6 -14.9 54.8 18 18 A K E -A 26 0A 105 8,-2.6 8,-2.5 -2,-0.3 2,-0.1 -0.996 27.8-130.9-138.9 133.2 49.9 -14.2 54.6 19 19 A N - 0 0 152 -2,-0.4 2,-0.3 6,-0.2 3,-0.0 -0.378 34.5-160.4 -68.5 165.7 46.9 -16.3 55.3 20 20 A D > - 0 0 40 -2,-0.1 3,-1.6 1,-0.1 -1,-0.0 -0.959 33.6 -93.7-149.0 166.3 44.2 -16.3 52.6 21 21 A R T 3 S+ 0 0 168 -2,-0.3 -1,-0.1 1,-0.2 243,-0.0 0.806 119.3 52.5 -38.7 -47.0 40.6 -16.9 51.7 22 22 A T T 3 S- 0 0 29 1,-0.1 -1,-0.2 241,-0.1 242,-0.2 0.577 106.5-120.9 -80.5 -12.5 41.3 -20.5 50.6 23 23 A G S < S+ 0 0 70 -3,-1.6 -2,-0.1 240,-0.1 -1,-0.1 0.535 85.2 108.4 84.3 8.2 43.2 -21.6 53.7 24 24 A T S S- 0 0 38 186,-0.0 -5,-0.1 187,-0.0 -3,-0.1 0.891 72.0-132.2 -86.6 -41.3 46.2 -22.4 51.7 25 25 A G - 0 0 14 185,-0.1 185,-2.4 184,-0.1 186,-0.3 0.196 21.8-153.4 92.4 140.4 48.7 -19.7 52.7 26 26 A T E -AB 18 209A 10 -8,-2.5 -8,-2.6 183,-0.2 2,-0.5 -0.919 23.2-123.7-137.9 161.3 50.8 -17.5 50.5 27 27 A L E -AB 17 208A 32 181,-2.4 181,-2.5 -2,-0.3 2,-0.4 -0.980 47.7-170.8-100.1 128.7 53.9 -15.5 50.1 28 28 A S E -AB 16 207A 11 -12,-2.4 -12,-2.3 -2,-0.5 2,-0.3 -0.940 26.5-176.9-131.6 139.3 52.7 -12.0 49.1 29 29 A I E - B 0 206A 14 177,-2.4 177,-2.7 -2,-0.4 2,-0.5 -0.909 23.2-135.8-120.3 159.8 53.9 -8.6 47.9 30 30 A F E + B 0 205A 160 -2,-0.3 175,-0.2 1,-0.2 174,-0.1 -0.958 68.6 11.8-120.7 118.0 51.7 -5.6 47.2 31 31 A G E + 0 0 39 173,-2.2 2,-0.3 -2,-0.5 -1,-0.2 0.725 62.4 161.1 88.7 109.7 52.2 -3.5 44.1 32 32 A H E - B 0 203A 39 171,-1.2 171,-2.6 -3,-0.1 2,-0.4 -0.981 16.2-161.6-153.7 151.6 54.3 -4.5 41.2 33 33 A Q E + B 0 202A 108 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.997 8.5 176.5-141.6 138.5 54.5 -3.4 37.6 34 34 A M E - B 0 201A 12 167,-2.5 167,-2.9 -2,-0.4 2,-0.4 -0.981 14.7-147.3-136.6 155.3 55.9 -4.9 34.4 35 35 A R E - B 0 200A 131 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.951 5.9-167.0-129.4 135.7 56.0 -3.9 30.8 36 36 A F E - B 0 199A 7 163,-2.6 163,-2.7 -2,-0.4 2,-0.8 -0.983 15.3-146.4-121.3 119.9 56.0 -6.0 27.7 37 37 A N E > - B 0 198A 56 -2,-0.5 3,-1.9 161,-0.2 4,-0.4 -0.761 11.7-154.3 -85.7 112.5 56.8 -4.5 24.3 38 38 A L T 3 S+ 0 0 6 159,-2.6 3,-0.3 -2,-0.8 -1,-0.2 0.613 88.2 66.9 -70.0 -10.8 54.5 -6.5 22.0 39 39 A Q T 3 S+ 0 0 95 158,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.626 92.0 62.7 -78.4 -19.1 56.8 -5.8 19.0 40 40 A D S < S- 0 0 112 -3,-1.9 2,-0.2 1,-0.3 187,-0.2 0.627 123.7 -71.6 -79.9 -15.7 59.5 -7.9 20.7 41 41 A G - 0 0 7 -4,-0.4 -1,-0.3 -3,-0.3 188,-0.2 -0.726 60.9 -54.7 140.9 169.4 57.2 -11.0 20.6 42 42 A F - 0 0 5 186,-2.6 2,-2.4 -2,-0.2 137,-0.1 -0.649 52.1-129.0 -81.6 119.5 54.2 -12.6 22.0 43 43 A P + 0 0 1 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.373 52.6 144.4 -80.1 74.0 54.6 -12.8 25.8 44 44 A L - 0 0 0 -2,-2.4 132,-0.1 184,-0.1 -2,-0.0 -0.934 57.3-108.0-106.5 122.7 53.8 -16.4 26.4 45 45 A V - 0 0 0 -2,-0.5 5,-0.4 130,-0.2 3,-0.0 -0.275 32.4-176.2 -52.2 130.6 55.8 -18.1 29.2 46 46 A T + 0 0 1 179,-0.1 209,-3.1 3,-0.1 -1,-0.1 0.591 69.3 78.8-104.5 -16.6 58.4 -20.6 27.8 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.521 110.4 19.2 -79.8 -4.0 59.8 -21.9 31.1 48 48 A K S S- 0 0 12 207,-0.1 2,-0.4 209,-0.0 209,-0.3 -0.939 95.2 -99.8-152.6 149.5 56.7 -24.1 31.2 49 49 A R - 0 0 143 206,-0.5 2,-0.4 -2,-0.3 209,-0.3 -0.517 37.1-155.2 -70.8 123.8 54.3 -25.2 28.6 50 50 A C - 0 0 5 -5,-0.4 2,-1.2 -2,-0.4 3,-0.1 -0.793 20.3-118.5 -97.2 141.3 51.1 -23.2 28.6 51 51 A H >> - 0 0 103 -2,-0.4 4,-1.6 1,-0.2 3,-0.7 -0.634 29.2-176.4 -81.6 93.4 47.7 -24.5 27.3 52 52 A L H 3> S+ 0 0 38 -2,-1.2 4,-2.7 1,-0.3 5,-0.3 0.805 77.7 65.5 -59.9 -34.0 46.9 -22.1 24.5 53 53 A R H 3> S+ 0 0 80 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.911 104.8 43.6 -53.3 -49.5 43.6 -23.7 23.8 54 54 A S H <> S+ 0 0 6 -3,-0.7 4,-2.1 2,-0.2 -2,-0.2 0.902 114.1 51.5 -66.1 -40.9 42.3 -22.7 27.3 55 55 A I H X S+ 0 0 2 -4,-1.6 4,-1.6 2,-0.2 -2,-0.2 0.954 113.4 42.2 -62.0 -49.8 43.7 -19.1 26.9 56 56 A I H X S+ 0 0 10 -4,-2.7 4,-2.0 1,-0.2 5,-0.2 0.923 115.4 47.9 -68.3 -48.1 42.2 -18.4 23.6 57 57 A H H X S+ 0 0 6 -4,-2.2 4,-2.3 -5,-0.3 -1,-0.2 0.867 107.7 55.9 -62.2 -36.5 38.8 -19.9 24.3 58 58 A E H X S+ 0 0 14 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.2 0.921 109.5 47.3 -61.7 -39.4 38.5 -18.1 27.6 59 59 A L H X S+ 0 0 2 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.916 111.3 48.8 -69.3 -42.7 39.0 -14.8 25.8 60 60 A L H X S+ 0 0 12 -4,-2.0 4,-1.1 1,-0.2 -1,-0.2 0.867 110.3 53.7 -65.4 -34.9 36.6 -15.5 23.1 61 61 A W H >X>S+ 0 0 1 -4,-2.3 5,-1.5 2,-0.2 4,-0.7 0.943 107.6 49.4 -63.9 -48.0 34.1 -16.5 25.8 62 62 A F H ><5S+ 0 0 1 -4,-2.3 3,-1.3 1,-0.2 -2,-0.2 0.923 108.7 53.8 -53.8 -47.0 34.5 -13.2 27.6 63 63 A L H 3<5S+ 0 0 6 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.734 102.5 57.3 -65.5 -26.3 34.0 -11.3 24.3 64 64 A Q H <<5S- 0 0 94 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.630 111.4-121.0 -76.0 -18.3 30.7 -13.1 23.7 65 65 A G T <<5 + 0 0 22 -3,-1.3 2,-0.2 -4,-0.7 -3,-0.2 0.671 61.0 152.8 85.3 17.1 29.4 -11.8 27.0 66 66 A D < + 0 0 45 -5,-1.5 29,-0.4 1,-0.1 -1,-0.3 -0.565 27.9 173.0 -87.2 137.4 28.9 -15.4 28.2 67 67 A T + 0 0 23 -2,-0.2 23,-1.2 28,-0.1 2,-0.4 0.240 55.2 91.9-123.9 9.6 29.0 -16.4 31.9 68 68 A N B > S-F 89 0B 38 21,-0.2 3,-0.6 22,-0.1 4,-0.3 -0.873 72.7-136.1-105.2 142.3 27.9 -20.0 31.6 69 69 A I T 3> S+ 0 0 11 19,-2.7 4,-2.4 -2,-0.4 3,-0.3 0.470 80.4 98.1 -81.3 1.3 30.6 -22.7 31.2 70 70 A A H 3> S+ 0 0 47 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.897 82.8 52.0 -54.1 -46.5 28.8 -24.7 28.3 71 71 A Y H <> S+ 0 0 35 -3,-0.6 4,-0.9 1,-0.2 -1,-0.2 0.881 109.4 48.8 -58.9 -42.4 30.8 -22.9 25.6 72 72 A L H >4>S+ 0 0 0 -4,-0.3 5,-2.8 -3,-0.3 3,-0.6 0.936 112.7 48.1 -64.4 -45.3 34.1 -23.8 27.4 73 73 A H H ><5S+ 0 0 80 -4,-2.4 3,-2.3 1,-0.3 -2,-0.2 0.916 104.4 58.6 -63.2 -42.2 33.0 -27.5 27.8 74 74 A E H 3<5S+ 0 0 146 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.808 113.5 42.0 -52.0 -29.3 31.9 -27.7 24.1 75 75 A N T <<5S- 0 0 36 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.140 120.1-110.1-109.9 18.3 35.6 -26.7 23.5 76 76 A N T < 5S+ 0 0 123 -3,-2.3 2,-0.5 1,-0.2 -3,-0.2 0.836 70.1 141.3 54.0 42.7 37.1 -29.0 26.1 77 77 A V < + 0 0 0 -5,-2.8 -1,-0.2 -8,-0.2 3,-0.2 -0.966 19.7 170.0-113.2 122.4 38.2 -26.2 28.4 78 78 A T > + 0 0 81 -2,-0.5 3,-1.5 1,-0.1 4,-0.3 0.239 40.3 112.2-119.9 15.0 37.7 -27.0 32.0 79 79 A I T 3 S+ 0 0 53 1,-0.3 3,-0.1 2,-0.1 -1,-0.1 0.641 83.4 44.4 -68.1 -16.6 39.5 -24.2 33.8 80 80 A W T >> S+ 0 0 21 -3,-0.2 3,-1.1 1,-0.1 4,-0.6 0.341 82.1 102.4-107.8 5.9 36.3 -22.7 35.2 81 81 A D G X4 S+ 0 0 58 -3,-1.5 3,-0.9 1,-0.2 -2,-0.1 0.850 70.7 62.5 -62.5 -36.2 34.6 -25.9 36.4 82 82 A E G 34 S+ 0 0 92 -4,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.686 108.5 39.6 -67.4 -19.0 35.4 -25.5 40.1 83 83 A W G <4 S+ 0 0 53 -3,-1.1 -1,-0.2 5,-0.1 -2,-0.2 0.517 91.9 103.2-107.5 -9.5 33.4 -22.3 40.6 84 84 A A << - 0 0 22 -3,-0.9 6,-0.2 -4,-0.6 -16,-0.1 -0.404 64.9-127.5 -80.7 149.6 30.3 -23.0 38.5 85 85 A D > - 0 0 66 4,-2.4 3,-2.2 -2,-0.1 -1,-0.1 -0.170 42.5 -78.0 -85.3-170.1 27.0 -24.0 39.9 86 86 A E T 3 S+ 0 0 179 1,-0.3 -2,-0.1 2,-0.1 -1,-0.1 0.792 133.6 47.5 -62.8 -31.3 24.8 -27.0 39.0 87 87 A N T 3 S- 0 0 123 2,-0.1 -1,-0.3 -18,-0.0 -3,-0.0 0.333 122.1-104.8 -90.6 2.4 23.6 -25.3 35.8 88 88 A G S < S+ 0 0 11 -3,-2.2 -19,-2.7 1,-0.3 2,-0.2 0.567 73.6 145.7 82.7 15.8 27.1 -24.3 34.8 89 89 A D B +F 68 0B 62 -21,-0.2 -4,-2.4 1,-0.1 -1,-0.3 -0.560 34.1 179.9 -93.3 146.2 26.6 -20.6 35.9 90 90 A L - 0 0 5 -23,-1.2 52,-2.5 1,-0.3 53,-0.3 0.409 45.3-119.0-115.9 -9.7 29.1 -18.3 37.4 91 91 A G - 0 0 23 50,-0.2 2,-2.6 -24,-0.2 -1,-0.3 -0.355 64.2 -30.0 84.9-173.0 26.9 -15.2 37.8 92 92 A P S S+ 0 0 9 0, 0.0 49,-0.1 0, 0.0 -1,-0.1 -0.323 88.3 151.5 -84.4 61.1 27.6 -11.9 36.1 93 93 A V >> - 0 0 4 -2,-2.6 3,-1.7 47,-0.1 4,-1.0 -0.059 60.3 -41.6 -75.7-175.2 31.4 -12.2 35.9 94 94 A Y H 3> S+ 0 0 12 1,-0.3 4,-2.5 2,-0.2 3,-0.5 0.593 131.5 46.0 -16.3 -71.0 33.8 -10.7 33.4 95 95 A G H 3> S+ 0 0 0 -29,-0.4 4,-2.0 1,-0.3 -1,-0.3 0.847 111.0 53.5 -58.2 -38.3 32.0 -11.2 30.1 96 96 A K H <> S+ 0 0 45 -3,-1.7 4,-2.4 1,-0.2 -1,-0.3 0.904 112.3 44.3 -60.8 -44.7 28.7 -9.9 31.4 97 97 A Q H X S+ 0 0 0 -4,-1.0 4,-0.7 -3,-0.5 14,-0.4 0.875 113.9 51.1 -70.6 -36.9 30.2 -6.7 32.7 98 98 A W H < S+ 0 0 2 -4,-2.5 13,-1.5 -5,-0.2 14,-1.2 0.886 126.2 22.5 -63.4 -42.5 32.3 -6.2 29.5 99 99 A R H < S+ 0 0 56 -4,-2.0 -2,-0.2 11,-0.2 -1,-0.2 0.675 137.6 20.1-102.0 -21.6 29.3 -6.5 27.1 100 100 A A H < + 0 0 29 -4,-2.4 10,-0.2 -5,-0.3 -2,-0.2 -0.273 64.0 176.2-156.6 47.4 26.2 -5.7 29.2 101 101 A W E < -G 109 0C 66 8,-2.1 8,-2.6 -4,-0.7 2,-0.3 -0.483 32.1-130.9 -61.7 121.5 27.0 -3.7 32.4 102 102 A P E -G 108 0C 27 0, 0.0 6,-0.2 0, 0.0 -1,-0.1 -0.556 18.9-155.3 -85.3 134.8 23.5 -3.0 33.9 103 103 A T > - 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