==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 22-DEC-11 3V8H . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA THAILANDENSIS; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 1201 11 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47744.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 870 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 223 18.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 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 . 115 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 120 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 314 26.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 30 2.5 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 12 4 9 0 0 6 0 4 4 4 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 1 7 4 0 0 4 8 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 4 0 0 4 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 41 0, 0.0 4,-1.8 0, 0.0 3,-1.0 0.000 360.0 360.0 360.0 4.1 16.7 51.9 97.0 2 2 A K H 3> + 0 0 140 1,-0.3 4,-3.1 2,-0.2 5,-0.2 0.935 360.0 60.7 -49.9 -43.8 15.5 55.5 97.3 3 3 A Q H 3> S+ 0 0 71 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.813 102.2 52.0 -52.0 -37.0 17.7 55.6 100.5 4 4 A Y H <> S+ 0 0 2 -3,-1.0 4,-2.1 2,-0.2 -1,-0.2 0.951 111.5 44.1 -66.3 -51.2 20.7 54.8 98.3 5 5 A L H X S+ 0 0 9 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.880 112.1 54.2 -61.3 -39.1 20.0 57.6 95.9 6 6 A D H X S+ 0 0 52 -4,-3.1 4,-2.7 -5,-0.2 -1,-0.2 0.850 105.9 53.2 -61.7 -37.4 19.3 59.9 98.9 7 7 A L H X S+ 0 0 16 -4,-1.7 4,-2.5 -5,-0.2 -2,-0.2 0.936 108.9 48.7 -61.2 -46.9 22.7 59.0 100.3 8 8 A V H X S+ 0 0 2 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.949 113.5 47.4 -56.0 -48.6 24.3 60.0 97.0 9 9 A R H X S+ 0 0 84 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.897 110.8 51.5 -61.9 -42.1 22.3 63.3 97.1 10 10 A T H X S+ 0 0 62 -4,-2.7 4,-2.3 2,-0.2 5,-0.4 0.888 109.5 49.4 -62.5 -41.8 23.3 63.9 100.7 11 11 A I H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.945 114.0 45.4 -63.3 -46.4 27.0 63.5 100.0 12 12 A L H < S+ 0 0 47 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.851 120.6 40.0 -64.9 -34.6 26.8 65.8 97.0 13 13 A D H < S+ 0 0 129 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.731 133.4 18.4 -87.9 -25.4 24.8 68.4 98.9 14 14 A T H < S+ 0 0 93 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.494 98.4 103.8-125.8 -9.9 26.5 68.3 102.4 15 15 A G < - 0 0 16 -4,-2.3 2,-0.3 -5,-0.4 13,-0.2 -0.146 59.0-132.8 -72.1 169.4 29.9 66.6 101.8 16 16 A T E -A 27 0A 32 11,-1.4 11,-1.4 2,-0.0 2,-0.3 -0.906 22.5-107.1-125.2 151.1 33.3 68.3 101.6 17 17 A W E +A 26 0A 75 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.645 38.5 177.4 -85.5 135.0 36.2 67.9 99.0 18 18 A Q E -A 25 0A 36 7,-2.8 7,-2.7 -2,-0.3 2,-0.3 -0.991 23.0-138.4-138.2 145.9 39.4 66.0 99.9 19 19 A S 0 0 71 -2,-0.3 1090,-0.1 5,-0.2 5,-0.1 -0.698 360.0 360.0 -97.5 153.0 42.6 65.0 98.2 20 20 A N 0 0 67 -2,-0.3 1058,-0.1 3,-0.1 3,-0.0 -0.983 360.0 360.0-144.2 360.0 44.2 61.5 98.7 21 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 22 23 A G 0 0 102 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -53.5 45.2 61.5 92.7 23 24 A I - 0 0 70 -4,-0.1 -3,-0.1 1,-0.0 -5,-0.0 -0.786 360.0-126.1 -95.4 126.5 41.5 61.8 92.2 24 25 A R - 0 0 92 -2,-0.5 233,-2.6 -5,-0.1 2,-0.3 -0.278 23.0-152.4 -66.5 155.5 39.6 64.0 94.7 25 26 A T E -AB 18 256A 6 -7,-2.7 -7,-2.8 231,-0.2 2,-0.4 -0.936 11.6-147.8-128.6 151.5 36.6 62.7 96.7 26 27 A I E +AB 17 255A 8 229,-2.7 229,-2.8 -2,-0.3 2,-0.3 -0.966 39.4 156.6-112.2 133.1 33.5 64.3 98.2 27 28 A G E -AB 16 254A 13 -11,-1.4 -11,-1.4 -2,-0.4 227,-0.2 -0.956 37.4-143.9-153.2 163.6 32.4 62.5 101.4 28 29 A I E - B 0 253A 16 225,-2.4 225,-2.0 -2,-0.3 2,-0.6 -0.976 27.1-123.9-129.8 149.3 30.6 62.3 104.7 29 30 A P E S+ B 0 252A 25 0, 0.0 223,-0.2 0, 0.0 222,-0.1 -0.840 81.7 13.7 -92.9 116.8 31.7 60.4 107.9 30 31 A G E + 0 0 2 221,-2.9 2,-0.3 -2,-0.6 221,-0.2 0.835 65.9 163.7 89.6 101.1 29.0 58.0 109.1 31 32 A A E - B 0 250A 7 219,-2.2 219,-3.0 -3,-0.1 2,-0.4 -0.965 18.4-151.8-141.9 158.0 25.9 56.9 107.2 32 33 A M E - B 0 249A 61 -2,-0.3 2,-0.4 217,-0.2 217,-0.2 -0.998 8.2-173.8-132.9 138.1 23.3 54.1 107.4 33 34 A L E - B 0 248A 3 215,-2.3 215,-3.0 -2,-0.4 2,-0.4 -0.967 13.9-170.4-119.3 139.2 21.2 52.3 104.8 34 35 A R E - B 0 247A 51 -2,-0.4 2,-0.4 213,-0.2 213,-0.2 -0.956 3.4-174.4-140.9 120.6 18.6 49.9 106.2 35 36 A F E - B 0 246A 15 211,-3.0 211,-2.7 -2,-0.4 2,-0.8 -0.904 25.0-141.4-120.1 141.1 16.6 47.4 104.1 36 37 A D E > - B 0 245A 21 -2,-0.4 3,-2.0 209,-0.2 4,-0.3 -0.887 16.8-159.3 -98.3 107.1 13.8 45.0 104.8 37 38 A L G > S+ 0 0 21 207,-3.1 3,-1.1 -2,-0.8 -1,-0.1 0.720 86.7 69.6 -67.8 -19.7 14.8 42.1 102.6 38 39 A Q G 3 S+ 0 0 117 1,-0.2 -1,-0.3 206,-0.2 3,-0.1 0.749 97.2 54.9 -67.3 -20.7 11.2 40.8 102.6 39 40 A Q G < S- 0 0 162 -3,-2.0 -1,-0.2 1,-0.3 2,-0.2 0.513 127.3 -67.6 -84.9 -11.8 10.4 43.8 100.5 40 41 A G < - 0 0 12 -3,-1.1 -1,-0.3 -4,-0.3 236,-0.2 -0.718 57.2 -65.8 144.0 172.1 13.0 43.0 97.8 41 42 A F - 0 0 4 234,-2.7 2,-2.4 -2,-0.2 185,-0.1 -0.703 47.6-117.4 -93.2 138.3 16.8 42.7 97.2 42 43 A P + 0 0 2 0, 0.0 2,-0.5 0, 0.0 187,-0.1 -0.351 56.6 151.6 -84.1 61.1 18.8 46.0 97.3 43 44 A A - 0 0 0 -2,-2.4 180,-0.1 232,-0.1 2,-0.0 -0.800 49.7-117.1 -83.7 129.3 19.9 45.9 93.7 44 45 A V - 0 0 2 -2,-0.5 5,-0.5 1,-0.1 -1,-0.0 -0.388 30.2-178.6 -58.9 139.9 20.6 49.3 92.0 45 46 A T + 0 0 4 3,-0.1 268,-2.7 267,-0.1 -1,-0.1 0.513 69.9 75.8-118.8 -14.7 18.2 49.8 89.1 46 47 A T S S+ 0 0 3 266,-0.2 2,-0.3 223,-0.1 223,-0.1 0.502 116.2 12.7 -78.7 -4.6 19.4 53.2 87.8 47 48 A K S S- 0 0 36 219,-0.0 2,-0.5 0, 0.0 266,-0.1 -0.925 103.0 -79.5-151.2 174.3 22.3 51.2 86.3 48 49 A K - 0 0 109 -2,-0.3 2,-0.3 264,-0.1 -3,-0.1 -0.666 41.8-136.8 -81.2 120.9 23.0 47.5 85.8 49 50 A L - 0 0 7 -2,-0.5 2,-2.2 -5,-0.5 3,-0.3 -0.650 13.0-130.6 -72.8 131.8 24.2 45.8 89.0 50 51 A A > + 0 0 47 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 -0.518 46.1 163.6 -77.0 69.0 27.1 43.4 88.3 51 52 A F H > + 0 0 22 -2,-2.2 4,-2.9 1,-0.2 5,-0.2 0.890 65.4 47.5 -63.6 -46.7 25.2 40.8 90.2 52 53 A K H > S+ 0 0 165 -3,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.875 111.9 52.0 -69.0 -31.1 27.0 37.6 89.1 53 54 A S H > S+ 0 0 22 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.902 112.0 45.7 -64.4 -43.2 30.4 39.3 89.7 54 55 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.908 114.2 48.0 -66.9 -45.3 29.2 40.3 93.3 55 56 A I H X S+ 0 0 1 -4,-2.9 4,-2.5 1,-0.2 5,-0.2 0.926 111.0 52.1 -64.2 -43.6 27.9 36.8 93.9 56 57 A G H X S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.2 -2,-0.2 0.898 109.1 50.0 -54.7 -43.3 31.1 35.3 92.6 57 58 A E H X S+ 0 0 12 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.936 110.7 48.9 -62.5 -45.4 33.1 37.4 94.9 58 59 A L H X S+ 0 0 1 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.915 110.9 49.8 -62.9 -41.2 31.0 36.4 97.9 59 60 A V H X S+ 0 0 0 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.923 108.8 54.0 -66.9 -39.8 31.4 32.7 97.0 60 61 A G H <>S+ 0 0 0 -4,-2.4 5,-2.1 -5,-0.2 3,-0.3 0.934 109.9 46.8 -53.7 -48.9 35.1 33.3 96.7 61 62 A F H ><5S+ 0 0 0 -4,-2.3 3,-2.1 1,-0.2 -2,-0.2 0.901 107.5 56.2 -61.5 -46.0 35.2 34.7 100.3 62 63 A L H 3<5S+ 0 0 1 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.848 109.2 48.2 -53.8 -33.5 33.1 31.8 101.6 63 64 A R T 3<5S- 0 0 79 -4,-1.7 -1,-0.3 -3,-0.3 -2,-0.2 0.292 115.2-117.1 -90.4 10.0 35.8 29.5 100.2 64 65 A A T < 5 - 0 0 16 -3,-2.1 2,-0.3 1,-0.2 -3,-0.2 0.912 48.4-175.2 56.2 47.5 38.6 31.5 101.8 65 66 A T < + 0 0 4 -5,-2.1 42,-0.3 1,-0.1 41,-0.2 -0.537 28.0 169.8 -81.8 133.2 40.0 32.3 98.3 66 67 A R + 0 0 36 -2,-0.3 35,-2.1 37,-0.1 36,-0.5 0.201 55.0 88.9-121.8 10.4 43.3 34.1 98.0 67 68 A S B > -F 100 0B 27 33,-0.2 4,-1.9 34,-0.1 3,-0.3 -0.949 61.5-152.5-109.2 124.7 43.8 33.6 94.2 68 69 A A H > S+ 0 0 0 31,-3.1 4,-2.7 -2,-0.5 11,-0.2 0.810 99.9 62.5 -62.1 -23.9 42.4 36.1 91.6 69 70 A A H > S+ 0 0 40 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.913 103.5 47.7 -68.4 -37.1 42.3 33.0 89.2 70 71 A E H > S+ 0 0 108 -3,-0.3 4,-1.0 2,-0.2 -2,-0.2 0.889 110.6 51.2 -71.5 -37.8 39.8 31.3 91.5 71 72 A F H ><>S+ 0 0 0 -4,-1.9 5,-2.5 2,-0.2 3,-0.8 0.938 109.0 51.1 -57.8 -48.2 37.7 34.5 91.7 72 73 A R H ><5S+ 0 0 78 -4,-2.7 3,-1.8 1,-0.2 -2,-0.2 0.900 105.3 55.5 -54.7 -41.6 37.8 34.6 87.9 73 74 A A H 3<5S+ 0 0 90 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.775 106.3 53.5 -64.0 -24.4 36.6 30.9 87.7 74 75 A L T <<5S- 0 0 20 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.323 129.4 -97.0 -92.1 8.8 33.6 32.1 89.9 75 76 A G T < 5S+ 0 0 48 -3,-1.8 2,-0.5 1,-0.2 -3,-0.2 0.657 87.6 121.4 87.4 21.3 32.7 34.9 87.5 76 77 A C < + 0 0 0 -5,-2.5 3,-0.3 -20,-0.2 -2,-0.2 -0.934 27.4 166.5-130.5 112.8 34.6 37.7 89.3 77 78 A K > + 0 0 141 -2,-0.5 3,-1.8 1,-0.2 4,-0.4 0.362 50.3 104.9 -99.8 7.5 37.3 39.8 87.7 78 79 A V T 3 S+ 0 0 65 1,-0.3 4,-0.3 2,-0.1 -1,-0.2 0.613 77.9 52.1 -74.7 -12.4 37.5 42.6 90.4 79 80 A W T 3> S+ 0 0 8 -3,-0.3 4,-2.3 -11,-0.2 -1,-0.3 0.473 80.9 94.2 -95.1 -4.9 40.7 41.4 92.0 80 81 A D H <> S+ 0 0 44 -3,-1.8 4,-2.2 1,-0.2 5,-0.3 0.910 88.1 41.0 -60.2 -49.9 42.8 41.1 88.9 81 82 A A H >>S+ 0 0 58 -4,-0.4 4,-2.8 2,-0.2 5,-2.2 0.940 114.7 51.8 -63.0 -44.6 44.5 44.6 89.0 82 83 A N H 45S+ 0 0 44 -4,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.893 116.4 42.0 -59.9 -35.6 45.0 44.4 92.8 83 84 A A H <5S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.1 17,-0.2 0.839 131.4 18.4 -76.4 -37.2 46.7 41.0 92.4 84 85 A N H <5S+ 0 0 57 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.649 129.4 30.6-121.2 -15.8 48.8 41.7 89.4 85 86 A E T <5S+ 0 0 151 -4,-2.8 -3,-0.2 -5,-0.3 2,-0.2 0.720 78.1 109.5-116.6 -31.2 49.3 45.4 88.7 86 87 A N >< - 0 0 55 -5,-2.2 4,-2.8 1,-0.2 5,-0.2 -0.277 57.4-152.1 -51.8 116.3 49.3 47.2 92.0 87 88 A A H > S+ 0 0 77 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.877 90.9 52.3 -67.1 -37.7 52.9 48.3 92.4 88 89 A Q H 4 S+ 0 0 155 2,-0.2 -1,-0.2 1,-0.2 4,-0.2 0.930 113.5 44.3 -67.4 -42.5 52.9 48.3 96.2 89 90 A W H >4 S+ 0 0 4 1,-0.2 3,-1.9 2,-0.2 6,-0.3 0.922 108.6 56.5 -67.4 -39.4 51.5 44.7 96.3 90 91 A L H 3< S+ 0 0 79 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.852 109.8 47.2 -59.0 -30.2 53.8 43.5 93.7 91 92 A A T 3< S+ 0 0 83 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.442 88.1 109.6 -88.0 -3.1 56.7 44.8 95.9 92 93 A N X - 0 0 29 -3,-1.9 3,-1.8 -4,-0.2 941,-0.1 -0.658 64.2-146.2 -83.1 124.1 55.2 43.1 99.0 93 94 A P T 3 S+ 0 0 42 0, 0.0 940,-0.2 0, 0.0 -1,-0.1 0.605 95.4 63.4 -69.8 -8.7 57.3 40.1 100.2 94 95 A Y T 3 S+ 0 0 11 90,-0.2 2,-0.4 938,-0.1 8,-0.1 0.536 76.0 102.7 -84.6 -10.6 54.2 38.2 101.4 95 96 A R < - 0 0 49 -3,-1.8 3,-0.1 -6,-0.3 91,-0.1 -0.614 61.5-156.5 -75.9 123.3 52.7 38.1 97.8 96 97 A R - 0 0 195 -2,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.778 49.3 -83.3 -77.5 -18.5 53.4 34.5 96.6 97 98 A G S > S+ 0 0 25 -14,-0.1 3,-2.0 3,-0.0 -1,-0.2 -0.970 85.5 14.3 143.5-161.6 53.3 35.3 92.9 98 99 A A T 3 S+ 0 0 80 -2,-0.3 -14,-0.1 1,-0.3 3,-0.1 -0.125 126.4 1.4 -54.1 136.1 50.8 35.7 90.1 99 100 A D T 3 S+ 0 0 31 1,-0.2 -31,-3.1 -19,-0.2 -1,-0.3 0.253 93.2 139.7 72.2 -3.6 47.1 36.2 91.1 100 101 A D B < +F 67 0B 13 -3,-2.0 -1,-0.2 -33,-0.2 -33,-0.2 -0.412 25.3 174.4 -73.0 142.4 47.9 36.0 94.9 101 102 A L - 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