==== 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 06-FEB-02 1KZI . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR T.A.FRITZ,L.LIU,J.S.FINER-MOORE,R.M.STROUD . 528 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20853.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 371 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 82 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 . 4 0.8 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 . 52 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 131 24.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.7 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 2 0 2 2 0 0 2 1 3 0 0 0 0 0 2 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 4 2 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,-3.1 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 149.0 96.0 9.7 20.5 2 2 A K H > + 0 0 140 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.920 360.0 46.3 -49.7 -52.5 92.5 8.7 21.7 3 3 A Q H > S+ 0 0 53 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.881 114.5 48.3 -60.7 -39.9 90.9 9.1 18.2 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.921 112.5 46.8 -67.7 -45.8 93.8 7.1 16.6 5 5 A L H X S+ 0 0 18 -4,-3.1 4,-2.5 1,-0.2 -2,-0.2 0.889 110.3 53.7 -64.9 -37.6 93.7 4.3 19.1 6 6 A E H X S+ 0 0 117 -4,-2.5 4,-1.9 -5,-0.3 -1,-0.2 0.874 108.0 50.9 -65.3 -35.2 89.9 4.1 18.8 7 7 A L H X S+ 0 0 0 -4,-1.6 4,-2.6 2,-0.2 5,-0.2 0.936 108.9 50.6 -66.7 -45.6 90.3 3.7 15.0 8 8 A M H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.946 112.2 47.5 -55.3 -48.1 92.9 0.9 15.5 9 9 A Q H X S+ 0 0 75 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.843 109.7 54.0 -62.4 -33.5 90.4 -0.8 17.8 10 10 A K H X S+ 0 0 47 -4,-1.9 4,-2.9 2,-0.2 5,-0.4 0.922 108.0 48.3 -67.4 -44.5 87.6 -0.3 15.3 11 11 A V H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.925 114.1 47.8 -61.1 -43.1 89.5 -1.9 12.5 12 12 A L H < S+ 0 0 34 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.893 116.5 43.2 -64.8 -39.7 90.4 -4.8 14.8 13 13 A D H < S+ 0 0 116 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.862 131.6 17.7 -75.7 -37.7 86.8 -5.2 16.0 14 14 A E H < S+ 0 0 118 -4,-2.9 -3,-0.2 -5,-0.1 -2,-0.2 0.494 93.1 119.9-115.2 -5.1 84.9 -4.8 12.6 15 15 A G < - 0 0 22 -4,-2.3 2,-0.4 -5,-0.4 14,-0.2 -0.103 49.6-140.9 -64.7 158.3 87.5 -5.4 9.9 16 16 A T E -A 28 0A 40 12,-2.3 12,-2.6 0, 0.0 2,-0.2 -0.920 25.9-106.3-117.6 146.1 87.5 -8.1 7.3 17 17 A Q E +A 27 0A 176 -2,-0.4 2,-0.3 10,-0.2 10,-0.2 -0.487 48.5 174.8 -68.1 139.9 90.4 -10.1 6.1 18 18 A K E -A 26 0A 13 8,-2.6 8,-3.3 -2,-0.2 2,-0.1 -0.998 29.9-129.8-150.2 143.7 91.4 -9.0 2.6 19 19 A N - 0 0 118 -2,-0.3 2,-0.3 6,-0.2 3,-0.0 -0.450 34.4-163.3 -83.6 166.9 94.2 -9.7 0.1 20 20 A D > - 0 0 17 -2,-0.1 3,-1.8 1,-0.1 370,-0.1 -0.953 34.9 -94.3-150.0 170.3 96.0 -6.7 -1.4 21 21 A R T 3 S+ 0 0 120 -2,-0.3 -1,-0.1 1,-0.3 369,-0.1 0.824 121.2 52.8 -51.7 -40.3 98.2 -5.4 -4.1 22 22 A T T 3 S- 0 0 30 1,-0.1 -1,-0.3 241,-0.1 242,-0.2 0.603 107.5-126.0 -75.9 -11.1 101.4 -5.8 -2.0 23 23 A G S < S+ 0 0 69 -3,-1.8 -2,-0.1 240,-0.1 -1,-0.1 0.705 81.0 112.8 73.4 19.5 100.5 -9.4 -1.4 24 24 A T S S- 0 0 40 240,-0.1 -5,-0.1 186,-0.0 -3,-0.1 0.831 71.5-130.8 -90.4 -38.8 100.8 -8.8 2.4 25 25 A G - 0 0 14 185,-0.1 185,-2.7 184,-0.1 186,-0.3 0.285 23.3-151.6 93.3 137.2 97.1 -9.2 3.4 26 26 A T E -AB 18 209A 9 -8,-3.3 -8,-2.6 183,-0.3 2,-0.5 -0.849 21.1-129.2-138.1 173.0 95.1 -6.8 5.5 27 27 A L E +AB 17 208A 30 181,-2.0 181,-2.3 -2,-0.3 2,-0.3 -0.999 47.4 179.3-120.1 118.5 92.3 -6.5 8.0 28 28 A S E -AB 16 207A 0 -12,-2.6 -12,-2.3 -2,-0.5 2,-0.3 -0.942 30.4-169.8-137.0 152.9 90.1 -3.6 6.7 29 29 A I E - B 0 206A 9 177,-2.5 177,-2.3 -2,-0.3 2,-0.5 -0.803 24.5-132.3-121.6 165.7 87.0 -1.5 7.2 30 30 A F E S+ B 0 205A 9 -2,-0.3 175,-0.2 1,-0.2 174,-0.2 -0.971 70.6 16.4-127.5 116.8 85.5 0.9 4.7 31 31 A G E + 0 0 0 173,-1.8 2,-0.3 -2,-0.5 -1,-0.2 0.578 61.1 160.1 93.1 117.5 84.5 4.4 5.8 32 32 A H E - B 0 203A 22 171,-1.0 171,-2.2 -3,-0.1 2,-0.3 -0.968 14.9-166.1-161.3 154.5 85.5 6.2 9.0 33 33 A Q E + B 0 202A 38 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.988 11.9 163.2-150.4 139.5 85.7 9.7 10.2 34 34 A M E - B 0 201A 15 167,-1.8 167,-3.0 -2,-0.3 2,-0.4 -0.973 20.9-139.2-151.0 158.9 87.4 11.4 13.2 35 35 A R E - B 0 200A 84 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.952 5.7-162.1-129.2 146.8 88.3 15.0 14.2 36 36 A F E - B 0 199A 6 163,-2.1 163,-2.2 -2,-0.4 2,-0.9 -0.974 15.8-146.2-126.4 113.7 91.3 16.7 15.8 37 37 A N E > - B 0 198A 67 -2,-0.5 3,-2.0 161,-0.2 4,-0.5 -0.728 13.1-153.8 -79.0 110.8 90.7 20.1 17.3 38 38 A L G > S+ 0 0 4 159,-2.3 3,-0.5 -2,-0.9 -1,-0.2 0.680 89.0 65.6 -62.7 -18.1 94.1 21.7 16.6 39 39 A Q G 3 S+ 0 0 108 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.619 91.3 64.8 -79.7 -9.3 93.8 24.1 19.4 40 40 A D G < S- 0 0 104 -3,-2.0 2,-0.2 1,-0.4 -1,-0.2 0.750 125.6 -69.4 -79.4 -24.8 93.8 21.1 21.8 41 41 A G < - 0 0 6 -3,-0.5 -1,-0.4 -4,-0.5 188,-0.2 -0.781 63.4 -57.4 150.7 167.1 97.4 20.4 20.7 42 42 A F - 0 0 1 186,-2.5 2,-2.5 -2,-0.2 137,-0.1 -0.626 52.1-126.2 -77.1 123.1 99.4 19.2 17.7 43 43 A P + 0 0 1 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.309 55.1 143.2 -70.4 64.3 98.1 15.7 16.7 44 44 A L - 0 0 1 -2,-2.5 132,-0.1 184,-0.1 -2,-0.1 -0.920 58.9-107.8-106.2 115.8 101.4 13.8 16.7 45 45 A V - 0 0 0 -2,-0.6 5,-0.4 130,-0.2 3,-0.1 -0.065 33.5-175.9 -43.1 130.9 100.9 10.2 18.0 46 46 A T + 0 0 0 179,-0.1 209,-3.0 1,-0.1 -1,-0.1 0.551 68.2 80.3-108.1 -13.3 102.4 9.8 21.5 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.441 110.6 18.2 -76.9 4.3 101.9 6.0 22.0 48 48 A K S S- 0 0 17 -3,-0.1 2,-0.4 207,-0.1 209,-0.3 -0.910 98.6 -94.9-163.9 144.9 105.0 5.4 19.9 49 49 A R - 0 0 146 206,-0.4 2,-0.4 -2,-0.3 209,-0.3 -0.544 42.9-157.3 -70.7 124.0 107.8 7.8 19.0 50 50 A C - 0 0 10 -5,-0.4 2,-1.3 -2,-0.4 3,-0.1 -0.855 18.7-121.1-106.6 140.3 107.1 9.4 15.6 51 51 A H >> + 0 0 96 -2,-0.4 4,-1.4 1,-0.2 3,-0.5 -0.600 30.3 175.8 -80.8 87.2 109.7 10.9 13.3 52 52 A L H 3> S+ 0 0 25 -2,-1.3 4,-2.8 1,-0.2 5,-0.3 0.789 73.4 70.4 -63.0 -27.6 108.6 14.6 12.8 53 53 A R H 3> S+ 0 0 136 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.936 102.8 40.3 -55.3 -50.5 111.8 15.2 10.8 54 54 A S H <> S+ 0 0 8 -3,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.871 113.3 55.6 -67.9 -37.2 110.6 13.2 7.8 55 55 A I H X S+ 0 0 0 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.941 110.3 44.5 -61.2 -48.5 107.0 14.5 8.1 56 56 A I H X S+ 0 0 6 -4,-2.8 4,-2.4 1,-0.2 5,-0.2 0.950 115.0 47.2 -62.2 -49.9 108.1 18.1 7.9 57 57 A H H X S+ 0 0 5 -4,-2.1 4,-2.3 -5,-0.3 -1,-0.2 0.885 109.3 54.1 -61.6 -38.5 110.5 17.5 5.0 58 58 A E H X S+ 0 0 10 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.927 110.8 47.0 -61.5 -42.5 107.9 15.5 3.1 59 59 A L H X S+ 0 0 2 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.895 111.5 48.6 -66.9 -40.7 105.5 18.4 3.3 60 60 A L H X S+ 0 0 13 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.882 112.1 52.2 -64.5 -35.0 108.0 21.0 2.3 61 61 A W H X>S+ 0 0 1 -4,-2.3 5,-1.7 -5,-0.2 4,-0.6 0.920 108.7 48.4 -65.3 -47.3 108.8 18.7 -0.6 62 62 A F H ><5S+ 0 0 0 -4,-2.5 3,-1.5 1,-0.2 -2,-0.2 0.937 110.3 53.0 -58.1 -48.0 105.1 18.4 -1.6 63 63 A L H 3<5S+ 0 0 3 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.758 102.9 56.1 -61.9 -27.4 104.8 22.2 -1.4 64 64 A Q H 3<5S- 0 0 117 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.624 113.9-119.6 -78.0 -12.9 107.8 22.8 -3.7 65 65 A G T <<5 + 0 0 21 -3,-1.5 -3,-0.2 -4,-0.6 2,-0.2 0.647 61.2 154.2 82.6 17.2 106.0 20.6 -6.3 66 66 A D < + 0 0 53 -5,-1.7 29,-0.4 29,-0.1 -1,-0.3 -0.497 27.2 174.4 -81.5 145.6 108.9 18.1 -6.2 67 67 A T + 0 0 27 -2,-0.2 23,-2.0 28,-0.1 2,-0.4 0.142 54.2 90.3-135.6 16.9 108.5 14.4 -7.1 68 68 A N B > S-F 89 0B 35 21,-0.2 3,-0.7 22,-0.1 4,-0.4 -0.945 72.2-135.2-115.1 138.1 112.1 13.2 -7.0 69 69 A I T 3> S+ 0 0 12 19,-2.6 4,-2.7 -2,-0.4 5,-0.2 0.498 81.3 99.1 -73.4 -1.6 113.5 11.8 -3.8 70 70 A A H 3> S+ 0 0 50 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.904 84.0 48.5 -49.8 -48.7 116.8 13.7 -4.1 71 71 A Y H <> S+ 0 0 57 -3,-0.7 4,-0.8 1,-0.2 -1,-0.2 0.892 110.9 50.7 -60.6 -41.1 115.6 16.4 -1.8 72 72 A L H >4>S+ 0 0 0 -4,-0.4 5,-3.1 1,-0.2 3,-0.7 0.921 110.2 49.9 -64.3 -42.0 114.5 13.8 0.8 73 73 A H H ><5S+ 0 0 81 -4,-2.7 3,-1.7 1,-0.3 -1,-0.2 0.850 102.7 59.6 -65.1 -35.1 117.9 12.1 0.6 74 74 A E H 3<5S+ 0 0 151 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.767 113.3 40.5 -63.8 -23.6 119.7 15.3 1.1 75 75 A N T <<5S- 0 0 50 -4,-0.8 -1,-0.3 -3,-0.7 -2,-0.2 0.088 120.3-108.4-112.0 22.4 117.8 15.5 4.4 76 76 A N T < 5 + 0 0 142 -3,-1.7 2,-0.6 1,-0.2 -3,-0.2 0.820 68.3 145.9 55.8 38.4 118.1 11.8 5.3 77 77 A V < + 0 0 0 -5,-3.1 -1,-0.2 -8,-0.2 3,-0.2 -0.931 17.3 169.7-108.0 121.1 114.4 11.0 4.6 78 78 A T > + 0 0 83 -2,-0.6 3,-1.6 1,-0.1 4,-0.4 0.323 40.9 110.1-112.9 6.1 114.0 7.5 3.2 79 79 A I T 3 S+ 0 0 48 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.659 84.8 43.5 -59.9 -18.0 110.2 7.0 3.4 80 80 A W T >> S+ 0 0 21 -3,-0.2 3,-1.4 1,-0.1 4,-0.8 0.405 82.6 100.5-107.7 2.6 109.8 7.1 -0.4 81 81 A D G X4 S+ 0 0 57 -3,-1.6 3,-0.9 1,-0.2 -2,-0.1 0.873 71.1 64.7 -53.9 -45.4 112.8 5.0 -1.5 82 82 A E G 34 S+ 0 0 93 -4,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.661 110.5 35.6 -56.7 -19.0 110.8 1.8 -2.1 83 83 A W G <4 S+ 0 0 46 -3,-1.4 -1,-0.2 5,-0.1 -2,-0.2 0.524 89.5 104.3-115.8 -6.4 108.9 3.3 -5.0 84 84 A A << - 0 0 23 -3,-0.9 6,-0.2 -4,-0.8 -16,-0.1 -0.452 66.6-123.7 -77.2 148.0 111.3 5.6 -6.8 85 85 A D > - 0 0 83 4,-2.3 3,-2.1 -2,-0.1 -1,-0.1 -0.126 44.1 -79.1 -79.2-175.0 112.9 4.5 -10.1 86 86 A E T 3 S+ 0 0 188 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.633 134.1 50.6 -63.5 -11.4 116.7 4.4 -10.7 87 87 A N T 3 S- 0 0 108 2,-0.1 -1,-0.3 0, 0.0 -17,-0.2 0.414 121.3-105.8-102.6 -2.2 116.7 8.1 -11.2 88 88 A G S < S+ 0 0 10 -3,-2.1 -19,-2.6 1,-0.3 2,-0.3 0.513 72.9 143.4 90.3 6.8 114.8 8.8 -8.0 89 89 A D B -F 68 0B 63 -21,-0.2 -4,-2.3 1,-0.1 -1,-0.3 -0.585 33.9-178.2 -87.8 143.1 111.6 9.7 -9.7 90 90 A L - 0 0 4 -23,-2.0 52,-2.6 1,-0.4 53,-0.3 0.440 44.6-120.8-111.1 -7.0 108.1 8.9 -8.5 91 91 A G - 0 0 21 -24,-0.3 2,-2.5 50,-0.2 -1,-0.4 -0.382 63.4 -28.4 90.3-176.9 106.2 10.3 -11.5 92 92 A P S S+ 0 0 22 0, 0.0 49,-0.2 0, 0.0 -1,-0.1 -0.320 89.3 147.3 -74.5 63.0 103.5 13.1 -11.1 93 93 A V >> - 0 0 2 -2,-2.5 4,-1.8 47,-0.1 3,-1.1 0.034 63.9 -41.1 -81.9-164.4 102.5 12.3 -7.6 94 94 A Y H 3> S+ 0 0 7 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.732 132.4 49.0 -24.1 -69.4 101.3 14.7 -4.8 95 95 A G H 3> S+ 0 0 1 -29,-0.4 4,-2.1 1,-0.2 -1,-0.3 0.865 113.3 46.3 -47.2 -48.1 103.7 17.6 -5.3 96 96 A K H <> S+ 0 0 52 -3,-1.1 4,-2.7 -5,-0.2 -1,-0.2 0.922 115.0 45.7 -65.2 -44.3 103.2 17.8 -9.0 97 97 A Q H X S+ 0 0 0 -4,-1.8 4,-0.5 1,-0.2 14,-0.4 0.888 112.6 52.2 -67.6 -36.8 99.4 17.7 -8.8 98 98 A W H < S+ 0 0 0 -4,-2.9 14,-1.3 -5,-0.3 13,-1.2 0.908 124.0 25.4 -63.6 -44.9 99.3 20.2 -5.9 99 99 A R H < S+ 0 0 58 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.672 136.3 19.8 -97.5 -19.5 101.4 22.8 -7.7 100 100 A A H < + 0 0 25 -4,-2.7 10,-0.2 -5,-0.2 -1,-0.2 -0.329 61.3 178.5-153.6 65.8 100.8 22.1 -11.4 101 101 A W E < -G 109 0C 1 8,-2.5 8,-2.6 -4,-0.5 2,-0.3 -0.569 32.8-130.3 -69.4 117.8 97.7 20.1 -12.3 102 102 A P E -G 108 0C 10 0, 0.0 6,-0.2 0, 0.0 299,-0.2 -0.566 18.6-151.0 -77.2 130.3 97.8 19.9 -16.1 103 103 A T > - 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