==== 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 1F4F . 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. . 523 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21047.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 360 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 16.1 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 . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 46 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 129 24.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 1 1 0 2 2 0 0 2 0 4 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 2 4 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 0 2 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,-3.3 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 155.8 23.2 20.8 49.6 2 2 A K H > + 0 0 140 1,-0.3 4,-2.4 2,-0.2 5,-0.1 0.906 360.0 44.9 -52.4 -49.0 24.2 24.3 50.8 3 3 A Q H > S+ 0 0 57 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.860 114.7 49.8 -61.9 -42.4 25.2 25.5 47.3 4 4 A Y H > S+ 0 0 0 -3,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.936 111.9 45.9 -67.4 -46.0 22.1 24.0 45.8 5 5 A L H X S+ 0 0 19 -4,-3.3 4,-2.6 2,-0.2 -2,-0.2 0.892 110.1 54.9 -66.3 -35.8 19.7 25.5 48.3 6 6 A E H X S+ 0 0 113 -4,-2.4 4,-2.0 -5,-0.3 -1,-0.2 0.906 108.4 49.3 -62.6 -38.9 21.4 28.9 47.9 7 7 A L H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.900 108.9 52.0 -65.7 -41.8 20.8 28.7 44.1 8 8 A M H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.973 112.0 47.1 -56.2 -50.2 17.2 27.9 44.7 9 9 A Q H X S+ 0 0 78 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.821 109.7 53.7 -59.7 -34.0 16.9 30.9 47.0 10 10 A K H X S+ 0 0 81 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.924 107.7 49.3 -68.8 -42.8 18.7 33.1 44.4 11 11 A V H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.936 113.7 47.5 -61.5 -44.7 16.2 32.1 41.6 12 12 A L H < S+ 0 0 33 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.887 117.3 41.6 -64.0 -40.3 13.3 32.9 43.9 13 13 A D H < S+ 0 0 106 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.824 132.5 17.4 -78.2 -34.5 14.8 36.3 45.0 14 14 A E H < S+ 0 0 116 -4,-2.8 -2,-0.2 -5,-0.1 -3,-0.2 0.420 91.0 121.9-110.7 -15.2 16.1 37.6 41.7 15 15 A G < - 0 0 19 -4,-2.2 2,-0.5 -5,-0.3 14,-0.2 -0.249 55.8-128.7 -62.3 155.0 14.4 35.6 38.9 16 16 A T E -A 28 0A 30 12,-2.6 12,-2.4 0, 0.0 2,-0.4 -0.882 23.3-121.0-102.2 131.7 12.3 37.0 36.2 17 17 A Q E +A 27 0A 162 -2,-0.5 10,-0.2 10,-0.2 2,-0.2 -0.600 51.7 149.7 -73.2 123.0 8.8 35.5 35.6 18 18 A K E -A 26 0A 17 8,-3.5 8,-1.2 -2,-0.4 2,-0.4 -0.569 44.7-103.6-138.4-165.9 8.7 34.2 32.0 19 19 A N E -A 25 0A 101 6,-0.3 6,-0.3 -2,-0.2 5,-0.2 -0.963 28.3-134.1-134.3 121.9 7.1 31.5 30.0 20 20 A D > - 0 0 16 4,-2.6 3,-1.8 -2,-0.4 368,-0.1 0.045 42.5 -86.0 -64.3-178.9 8.9 28.3 28.8 21 21 A R T 3 S+ 0 0 165 1,-0.3 -1,-0.1 366,-0.1 4,-0.1 0.863 132.1 45.7 -58.1 -36.4 8.6 27.0 25.3 22 22 A T T 3 S- 0 0 109 2,-0.2 2,-0.3 1,-0.1 -1,-0.3 0.341 121.3-106.1 -86.8 1.6 5.4 25.1 26.1 23 23 A G S < S+ 0 0 37 -3,-1.8 -3,-0.3 1,-0.3 3,-0.1 -0.288 77.3 136.6 100.6 -46.9 3.9 28.1 28.0 24 24 A T - 0 0 59 -2,-0.3 -4,-2.6 -5,-0.2 -1,-0.3 -0.066 62.3-114.2 -36.4 115.5 4.5 26.5 31.5 25 25 A G E -A 19 0A 13 -6,-0.3 185,-2.6 -3,-0.1 2,-0.3 -0.133 33.4-163.8 -61.6 155.7 5.8 29.5 33.3 26 26 A T E -AB 18 209A 2 -8,-1.2 -8,-3.5 183,-0.3 2,-0.5 -0.970 19.4-143.9-135.3 152.6 9.4 29.8 34.6 27 27 A L E -AB 17 208A 31 181,-2.7 181,-2.5 -2,-0.3 2,-0.4 -0.995 39.9-178.7-109.1 118.2 11.2 32.0 37.1 28 28 A S E -AB 16 207A 1 -12,-2.4 -12,-2.6 -2,-0.5 2,-0.3 -0.967 28.0-171.0-135.1 148.1 14.7 32.5 35.7 29 29 A I E - B 0 206A 13 177,-2.6 177,-2.2 -2,-0.4 2,-0.5 -0.772 22.9-134.1-113.8 166.9 18.0 34.1 36.3 30 30 A F E S+ B 0 205A 8 -2,-0.3 175,-0.2 1,-0.2 174,-0.1 -0.957 70.3 16.0-129.7 114.6 20.9 34.3 33.9 31 31 A G E + 0 0 3 173,-1.6 2,-0.3 -2,-0.5 -1,-0.2 0.500 62.2 160.0 97.4 120.6 24.4 33.5 34.9 32 32 A H E - B 0 203A 24 171,-0.9 171,-2.1 -3,-0.1 2,-0.3 -0.954 15.3-166.2-164.4 153.5 25.5 31.6 38.1 33 33 A Q E + B 0 202A 44 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.987 11.6 164.4-150.4 133.5 28.5 29.7 39.4 34 34 A M E - B 0 201A 14 167,-2.0 167,-2.9 -2,-0.3 2,-0.4 -0.958 19.2-142.3-143.7 164.3 29.0 27.3 42.3 35 35 A R E - B 0 200A 86 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.990 5.6-161.2-137.9 143.9 31.7 24.8 43.3 36 36 A F E - B 0 199A 7 163,-2.2 163,-2.4 -2,-0.4 2,-1.1 -0.972 15.1-146.8-124.3 111.3 31.8 21.4 44.9 37 37 A N E > - B 0 198A 54 -2,-0.5 3,-2.3 161,-0.2 4,-0.4 -0.706 14.2-154.8 -78.7 108.7 35.1 20.2 46.4 38 38 A L G > S+ 0 0 6 159,-1.9 3,-0.7 -2,-1.1 -1,-0.2 0.678 88.7 64.4 -62.0 -18.7 34.7 16.5 45.7 39 39 A Q G 3 S+ 0 0 99 158,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.708 92.3 65.9 -76.3 -15.9 37.0 15.5 48.6 40 40 A D G < S- 0 0 121 -3,-2.3 2,-0.2 1,-0.3 -1,-0.2 0.757 126.2 -69.9 -73.5 -21.9 34.4 17.0 51.0 41 41 A G < - 0 0 12 -3,-0.7 -1,-0.3 -4,-0.4 188,-0.2 -0.811 62.8 -59.6 145.7 162.1 32.0 14.3 49.9 42 42 A F - 0 0 2 186,-2.6 2,-2.4 -2,-0.2 137,-0.1 -0.709 52.7-125.7 -77.4 126.6 29.9 13.1 46.8 43 43 A P + 0 0 1 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.313 54.2 144.5 -77.5 70.2 27.5 15.9 45.9 44 44 A L - 0 0 1 -2,-2.4 132,-0.1 134,-0.1 -2,-0.1 -0.906 58.7-107.1-105.9 117.0 24.2 14.1 45.9 45 45 A V - 0 0 0 -2,-0.6 5,-0.4 130,-0.2 3,-0.1 -0.109 32.5-173.1 -43.5 132.8 21.4 16.4 47.1 46 46 A T + 0 0 0 179,-0.1 209,-2.9 1,-0.1 -1,-0.1 0.561 68.5 80.7-108.6 -10.0 20.2 15.4 50.6 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.566 108.4 20.8 -79.9 -2.4 17.2 17.7 51.1 48 48 A K S S- 0 0 17 207,-0.1 2,-0.4 -3,-0.1 209,-0.3 -0.956 98.9 -97.2-150.1 147.1 15.1 15.2 49.0 49 49 A R - 0 0 111 -2,-0.3 2,-0.4 206,-0.2 209,-0.3 -0.541 43.8-170.4 -67.0 122.9 15.8 11.5 48.4 50 50 A C - 0 0 10 -2,-0.4 2,-0.8 -5,-0.4 3,-0.1 -0.900 19.9-130.0-111.4 146.1 17.5 11.2 45.0 51 51 A H > - 0 0 119 -2,-0.4 4,-0.8 1,-0.2 3,-0.5 -0.838 15.6-170.9-100.5 115.5 18.1 7.9 43.3 52 52 A L H > S+ 0 0 20 -2,-0.8 4,-3.0 1,-0.2 3,-0.3 0.840 77.6 79.4 -70.4 -25.3 21.7 7.5 42.1 53 53 A R H > S+ 0 0 96 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.893 96.0 42.9 -45.5 -52.7 20.6 4.3 40.3 54 54 A S H > S+ 0 0 14 -3,-0.5 4,-2.2 2,-0.2 -1,-0.3 0.852 112.6 53.0 -66.4 -36.8 19.1 6.3 37.4 55 55 A I H X S+ 0 0 0 -4,-0.8 4,-2.1 -3,-0.3 -2,-0.2 0.929 110.1 48.5 -66.3 -43.4 22.1 8.8 37.3 56 56 A I H X S+ 0 0 7 -4,-3.0 4,-2.3 1,-0.2 5,-0.2 0.957 111.4 48.1 -63.6 -49.0 24.6 5.9 37.0 57 57 A H H X S+ 0 0 10 -4,-2.2 4,-1.9 -5,-0.2 -1,-0.2 0.886 111.1 51.7 -60.4 -40.8 22.7 4.1 34.2 58 58 A E H X S+ 0 0 9 -4,-2.2 4,-2.8 1,-0.2 -1,-0.2 0.901 110.2 48.4 -62.2 -42.7 22.4 7.4 32.3 59 59 A L H X S+ 0 0 2 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.896 110.4 49.5 -66.7 -38.6 26.1 8.1 32.5 60 60 A L H X S+ 0 0 20 -4,-2.3 4,-1.4 2,-0.2 -1,-0.2 0.875 112.6 50.2 -66.0 -34.9 27.2 4.6 31.4 61 61 A W H X>S+ 0 0 2 -4,-1.9 5,-1.5 -5,-0.2 4,-0.7 0.934 110.1 49.0 -66.4 -51.2 24.7 5.0 28.5 62 62 A F H ><5S+ 0 0 0 -4,-2.8 3,-2.3 1,-0.2 -2,-0.2 0.980 109.5 53.0 -50.9 -57.3 26.2 8.4 27.6 63 63 A L H 3<5S+ 0 0 2 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.787 104.6 55.0 -53.7 -28.2 29.7 6.9 27.7 64 64 A Q H 3<5S- 0 0 118 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.595 112.6-118.9 -78.7 -15.9 28.8 4.1 25.3 65 65 A G T <<5 + 0 0 20 -3,-2.3 2,-0.2 -4,-0.7 -3,-0.2 0.593 60.4 155.0 89.5 12.5 27.6 6.6 22.7 66 66 A D < + 0 0 55 -5,-1.5 29,-0.3 1,-0.1 -1,-0.3 -0.508 25.5 174.2 -78.4 140.1 24.1 5.2 22.9 67 67 A T + 0 0 28 -2,-0.2 23,-1.9 28,-0.1 2,-0.4 0.138 52.7 94.2-130.1 14.7 21.1 7.3 21.9 68 68 A N B S-F 89 0B 37 21,-0.2 3,-0.4 22,-0.1 4,-0.4 -0.866 70.1-137.9-105.8 142.5 18.3 4.7 22.1 69 69 A I S > S+ 0 0 20 19,-2.4 4,-3.7 -2,-0.4 5,-0.3 0.644 79.4 99.0 -77.8 -4.7 16.3 4.3 25.3 70 70 A A H > S+ 0 0 44 1,-0.3 4,-3.8 2,-0.2 5,-0.3 0.904 84.4 46.8 -44.5 -56.9 16.3 0.5 25.2 71 71 A Y H > S+ 0 0 61 -3,-0.4 4,-1.4 1,-0.2 -1,-0.3 0.914 117.6 42.9 -52.8 -48.3 19.2 0.2 27.7 72 72 A L H 4>S+ 0 0 0 -4,-0.4 5,-3.1 -3,-0.2 -2,-0.2 0.930 115.8 48.4 -65.3 -47.1 17.5 2.7 30.0 73 73 A H H ><5S+ 0 0 104 -4,-3.7 3,-2.1 1,-0.2 -2,-0.2 0.958 108.0 54.6 -58.4 -47.7 14.1 1.2 29.6 74 74 A E H 3<5S+ 0 0 143 -4,-3.8 -1,-0.2 -5,-0.3 -2,-0.2 0.833 111.7 45.9 -52.7 -39.0 15.4 -2.3 30.2 75 75 A N T 3<5S- 0 0 50 -4,-1.4 -1,-0.3 -5,-0.3 -2,-0.2 0.140 120.5-107.3 -94.4 18.6 16.9 -1.0 33.6 76 76 A N T < 5S+ 0 0 121 -3,-2.1 2,-0.7 1,-0.2 -3,-0.2 0.825 73.6 139.7 57.8 36.8 13.7 0.8 34.6 77 77 A V < + 0 0 0 -5,-3.1 3,-0.2 -8,-0.2 -1,-0.2 -0.936 19.0 168.7-107.3 111.5 15.2 4.3 33.9 78 78 A T > + 0 0 84 -2,-0.7 3,-1.5 1,-0.1 4,-0.5 0.396 39.8 108.2-108.5 5.0 12.4 6.3 32.3 79 79 A I T 3 S+ 0 0 65 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.666 87.5 41.1 -58.4 -25.0 13.6 9.9 32.4 80 80 A W T >> S+ 0 0 15 -3,-0.2 3,-1.6 1,-0.1 4,-0.7 0.488 87.1 99.0-100.5 -3.6 14.2 10.0 28.6 81 81 A D G X4 S+ 0 0 49 -3,-1.5 3,-1.1 1,-0.3 -2,-0.1 0.862 75.5 56.2 -54.5 -44.5 11.0 8.1 27.6 82 82 A E G 34 S+ 0 0 115 -4,-0.5 -1,-0.3 1,-0.3 -2,-0.1 0.653 108.0 49.3 -64.7 -17.1 8.9 11.1 26.7 83 83 A W G <4 S+ 0 0 72 -3,-1.6 -1,-0.3 5,-0.1 -2,-0.2 0.604 89.1 102.5 -96.7 -18.1 11.5 12.4 24.1 84 84 A A << - 0 0 24 -3,-1.1 6,-0.2 -4,-0.7 5,-0.1 -0.382 66.5-130.8 -73.2 148.5 12.0 9.1 22.3 85 85 A D > - 0 0 78 4,-1.7 3,-2.1 -2,-0.1 -1,-0.1 -0.243 46.8 -76.4 -83.2-170.9 10.4 8.4 18.9 86 86 A E T 3 S+ 0 0 185 1,-0.3 -2,-0.1 2,-0.1 -1,-0.1 0.696 134.4 47.0 -64.0 -20.7 8.4 5.1 18.2 87 87 A N T 3 S- 0 0 113 2,-0.1 -1,-0.3 -18,-0.0 -3,-0.0 0.314 121.7-103.2 -98.8 2.3 11.6 3.1 17.8 88 88 A G S < S+ 0 0 9 -3,-2.1 -19,-2.4 1,-0.3 2,-0.3 0.458 73.5 144.0 90.9 2.8 13.2 4.5 21.0 89 89 A D B -F 68 0B 64 -21,-0.2 -4,-1.7 1,-0.1 -1,-0.3 -0.565 34.0-175.3 -86.9 140.4 15.6 6.9 19.2 90 90 A L - 0 0 2 -23,-1.9 52,-2.9 1,-0.4 53,-0.3 0.368 44.0-118.5-105.2 -3.3 16.5 10.3 20.5 91 91 A G - 0 0 25 50,-0.2 2,-2.1 -24,-0.2 -1,-0.4 -0.369 66.2 -32.5 85.4-173.6 18.6 11.5 17.5 92 92 A P S S+ 0 0 22 0, 0.0 5,-0.2 0, 0.0 49,-0.2 -0.364 88.2 155.4 -83.3 61.0 22.3 12.3 18.0 93 93 A V >> - 0 0 1 -2,-2.1 3,-2.5 47,-0.1 4,-1.0 -0.119 59.2 -44.3 -78.3-178.3 22.1 13.6 21.5 94 94 A Y H 3> S+ 0 0 9 1,-0.3 4,-2.4 2,-0.2 3,-0.4 0.576 132.2 47.3 -7.2 -77.9 24.7 13.8 24.2 95 95 A G H 3> S+ 0 0 0 -29,-0.3 4,-1.7 1,-0.2 -1,-0.3 0.798 110.8 51.7 -49.6 -39.3 26.3 10.3 24.0 96 96 A K H <> S+ 0 0 54 -3,-2.5 4,-2.8 2,-0.2 -1,-0.2 0.925 113.0 45.2 -68.1 -42.0 26.7 10.4 20.2 97 97 A Q H X S+ 0 0 0 -4,-1.0 4,-0.5 -3,-0.4 14,-0.4 0.858 111.5 52.8 -68.1 -37.3 28.4 13.8 20.3 98 98 A W H < S+ 0 0 1 -4,-2.4 13,-1.3 -5,-0.2 14,-1.1 0.898 123.2 26.8 -63.1 -45.4 30.7 12.8 23.1 99 99 A R H < S+ 0 0 55 -4,-1.7 -2,-0.2 11,-0.2 -1,-0.2 0.687 135.2 18.5 -97.8 -22.4 31.9 9.6 21.3 100 100 A A H < + 0 0 24 -4,-2.8 10,-0.2 -5,-0.2 -2,-0.2 -0.371 61.4 177.4-153.8 67.4 31.6 10.4 17.6 101 101 A W E < -G 109 0C 2 8,-2.1 8,-2.2 -4,-0.5 2,-0.4 -0.622 33.1-128.6 -68.9 120.9 31.3 14.0 16.6 102 102 A P E -G 108 0C 15 0, 0.0 6,-0.2 0, 0.0 297,-0.2 -0.589 20.9-153.5 -79.9 125.9 31.1 14.0 12.8 103 103 A T > - 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