==== 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 24-JAN-06 2FTO . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR S.A.ROBERTS,W.R.MONTFORT . 265 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12537.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 69.8 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 . 25 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 24.9 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 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 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 X X > 0 0 5 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 154.4 60.2 -14.9 30.3 2 2 X K H > + 0 0 136 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.905 360.0 45.1 -56.6 -52.2 62.7 -12.6 31.9 3 3 X Q H > S+ 0 0 61 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.894 114.8 51.8 -61.0 -37.5 60.2 -10.1 33.5 4 4 X Y H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.913 110.2 44.2 -70.2 -42.7 58.2 -13.1 34.7 5 5 X L H X S+ 0 0 20 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.881 109.6 58.2 -70.2 -34.7 61.0 -15.0 36.4 6 6 X E H X S+ 0 0 114 -4,-2.2 4,-2.0 -5,-0.3 -1,-0.2 0.880 107.2 48.4 -58.0 -39.9 62.3 -11.7 38.0 7 7 X L H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.934 108.5 52.9 -65.4 -49.3 58.8 -11.4 39.6 8 8 X M H X S+ 0 0 0 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.913 112.4 45.2 -47.3 -47.9 58.9 -15.0 40.8 9 9 X Q H X S+ 0 0 79 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.869 110.0 54.4 -69.4 -39.2 62.2 -14.4 42.5 10 10 X K H X S+ 0 0 52 -4,-2.0 4,-2.7 2,-0.2 5,-0.4 0.893 107.9 50.1 -58.9 -44.6 61.1 -11.0 44.0 11 11 X V H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.914 112.5 47.2 -63.1 -42.8 58.1 -12.7 45.6 12 12 X L H < S+ 0 0 35 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.898 120.0 38.6 -63.1 -41.8 60.4 -15.4 47.1 13 13 X D H < S+ 0 0 114 -4,-2.5 -2,-0.2 1,-0.1 -1,-0.2 0.798 133.4 20.3 -76.6 -33.9 62.9 -12.9 48.4 14 14 X E H < S+ 0 0 129 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.455 91.6 114.5-121.0 -8.5 60.6 -10.1 49.6 15 15 X G < - 0 0 16 -4,-2.0 2,-0.3 -5,-0.4 14,-0.2 -0.400 53.4-143.5 -69.7 142.4 57.2 -11.7 50.1 16 16 X T E -A 28 0A 92 12,-2.2 12,-2.2 -2,-0.1 2,-0.2 -0.813 28.0-100.8-102.4 149.3 55.7 -11.9 53.5 17 17 X Q E +A 27 0A 177 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.517 49.0 176.5 -70.1 132.0 53.7 -14.9 54.7 18 18 X K E -A 26 0A 104 8,-2.5 8,-2.4 -2,-0.2 2,-0.1 -0.998 29.0-127.4-138.9 135.1 50.1 -14.1 54.6 19 19 X N - 0 0 143 -2,-0.4 2,-0.3 6,-0.2 3,-0.0 -0.456 34.4-159.3 -68.4 161.5 47.0 -16.2 55.2 20 20 X D > - 0 0 35 -2,-0.1 3,-1.9 1,-0.1 5,-0.0 -0.950 32.6 -97.7-144.5 162.6 44.4 -16.2 52.4 21 21 X R T 3 S+ 0 0 164 -2,-0.3 -1,-0.1 1,-0.3 243,-0.0 0.826 118.9 54.4 -40.0 -48.6 40.7 -16.9 51.6 22 22 X T T 3 S- 0 0 29 1,-0.1 -1,-0.3 241,-0.1 242,-0.2 0.570 106.7-122.7 -72.1 -13.1 41.5 -20.4 50.4 23 23 X G S < S+ 0 0 61 -3,-1.9 -2,-0.1 240,-0.1 -1,-0.1 0.615 84.4 107.6 78.6 13.4 43.3 -21.5 53.6 24 24 X T S S- 0 0 41 -4,-0.0 -3,-0.1 186,-0.0 -5,-0.1 0.843 73.7-130.5 -90.4 -38.4 46.4 -22.4 51.7 25 25 X G - 0 0 16 185,-0.1 185,-2.6 184,-0.1 186,-0.3 0.222 22.4-152.3 90.4 142.8 48.8 -19.6 52.7 26 26 X T E -AB 18 209A 10 -8,-2.4 -8,-2.5 183,-0.3 2,-0.5 -0.917 22.5-123.7-138.6 160.9 50.9 -17.5 50.4 27 27 X L E -AB 17 208A 30 181,-2.3 181,-2.7 -2,-0.3 2,-0.4 -0.978 48.7-171.8 -99.1 131.0 54.0 -15.4 50.1 28 28 X S E -AB 16 207A 10 -12,-2.2 -12,-2.2 -2,-0.5 2,-0.3 -0.950 26.5-176.7-135.1 136.7 52.8 -12.0 49.0 29 29 X I E - B 0 206A 14 177,-2.5 177,-2.8 -2,-0.4 2,-0.5 -0.888 23.6-133.5-120.7 165.4 54.0 -8.6 47.9 30 30 X F E + B 0 205A 162 -2,-0.3 175,-0.2 1,-0.2 174,-0.1 -0.960 68.6 12.0-124.5 118.2 51.8 -5.6 47.2 31 31 X G E + 0 0 38 173,-2.0 2,-0.3 -2,-0.5 -1,-0.2 0.748 62.5 162.3 89.4 106.8 52.2 -3.4 44.1 32 32 X H E - B 0 203A 39 171,-1.4 171,-2.8 -3,-0.1 2,-0.4 -0.989 14.6-165.2-150.7 153.2 54.3 -4.4 41.1 33 33 X Q E + B 0 202A 107 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.999 8.3 172.9-143.0 137.5 54.5 -3.4 37.5 34 34 X M E - B 0 201A 13 167,-2.0 167,-2.7 -2,-0.4 2,-0.4 -0.978 17.1-144.4-139.9 160.3 56.0 -4.8 34.4 35 35 X R E - B 0 200A 130 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.961 5.2-164.4-128.4 135.0 56.0 -3.9 30.7 36 36 X F E - B 0 199A 6 163,-2.8 163,-2.8 -2,-0.4 2,-0.8 -0.979 15.2-145.5-120.2 117.1 56.0 -6.1 27.6 37 37 X N E > - B 0 198A 63 -2,-0.5 3,-2.0 161,-0.2 4,-0.3 -0.748 11.4-154.5 -80.2 111.8 56.8 -4.5 24.3 38 38 X L G > S+ 0 0 5 159,-2.4 3,-0.7 -2,-0.8 -1,-0.2 0.669 88.9 66.0 -66.5 -19.0 54.5 -6.5 21.9 39 39 X Q G 3 S+ 0 0 98 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.644 92.5 63.6 -70.8 -17.2 56.8 -5.8 18.9 40 40 X D G < S- 0 0 108 -3,-2.0 -1,-0.2 1,-0.3 2,-0.2 0.613 124.0 -70.7 -81.3 -16.7 59.5 -7.9 20.7 41 41 X G < - 0 0 6 -3,-0.7 -1,-0.3 -4,-0.3 188,-0.2 -0.691 62.0 -56.8 141.1 167.0 57.3 -11.0 20.5 42 42 X F - 0 0 5 186,-2.7 2,-2.4 -2,-0.2 137,-0.1 -0.663 52.2-128.0 -81.5 121.5 54.2 -12.6 22.0 43 43 X P + 0 0 1 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.371 54.4 142.8 -77.1 71.6 54.6 -12.7 25.8 44 44 X L - 0 0 0 -2,-2.4 132,-0.1 184,-0.1 -2,-0.0 -0.924 57.7-109.6-107.9 127.3 53.8 -16.4 26.3 45 45 X V - 0 0 0 -2,-0.5 5,-0.4 130,-0.2 134,-0.0 -0.323 31.8-176.2 -63.8 140.2 55.9 -18.0 29.0 46 46 X T + 0 0 0 179,-0.1 209,-2.9 3,-0.1 -1,-0.1 0.523 68.9 79.7-112.1 -12.0 58.4 -20.6 27.7 47 47 X T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.499 110.4 21.1 -83.6 -1.8 59.9 -21.9 30.9 48 48 X K S S- 0 0 15 207,-0.1 2,-0.4 209,-0.0 209,-0.3 -0.937 96.3 -99.6-150.9 152.1 56.9 -24.1 31.2 49 49 X R - 0 0 145 206,-0.5 2,-0.4 -2,-0.3 209,-0.3 -0.536 37.0-155.3 -71.0 122.3 54.4 -25.2 28.5 50 50 X C - 0 0 6 -5,-0.4 2,-1.3 -2,-0.4 3,-0.1 -0.806 19.4-121.1 -96.4 139.0 51.2 -23.1 28.6 51 51 X H >> - 0 0 103 -2,-0.4 4,-1.6 1,-0.2 3,-0.7 -0.633 28.8-176.5 -82.0 90.9 47.9 -24.5 27.3 52 52 X L H 3> S+ 0 0 35 -2,-1.3 4,-3.1 1,-0.2 5,-0.3 0.785 76.4 65.3 -57.9 -35.5 47.0 -22.0 24.5 53 53 X R H 3> S+ 0 0 78 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.920 105.4 43.7 -53.9 -47.0 43.7 -23.7 23.7 54 54 X S H <> S+ 0 0 8 -3,-0.7 4,-1.8 2,-0.2 -1,-0.2 0.892 114.5 51.5 -66.2 -41.9 42.4 -22.7 27.2 55 55 X I H X S+ 0 0 2 -4,-1.6 4,-1.5 1,-0.2 -2,-0.2 0.955 113.1 41.9 -61.0 -52.5 43.8 -19.2 26.9 56 56 X I H X S+ 0 0 5 -4,-3.1 4,-1.9 1,-0.2 -2,-0.2 0.910 115.4 48.4 -64.6 -46.6 42.3 -18.4 23.5 57 57 X H H X S+ 0 0 5 -4,-2.2 4,-2.2 -5,-0.3 -1,-0.2 0.828 106.1 57.7 -65.3 -33.4 38.8 -19.9 24.2 58 58 X E H X S+ 0 0 3 -4,-1.8 4,-2.3 -5,-0.2 -1,-0.2 0.914 109.2 46.0 -61.8 -40.6 38.5 -18.1 27.6 59 59 X L H X S+ 0 0 1 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.924 111.2 49.9 -69.4 -42.1 39.0 -14.8 25.8 60 60 X L H X S+ 0 0 10 -4,-1.9 4,-1.1 1,-0.2 -1,-0.2 0.861 111.0 52.7 -61.0 -38.4 36.5 -15.6 22.9 61 61 X W H >X>S+ 0 0 1 -4,-2.2 5,-1.5 2,-0.2 4,-0.7 0.922 107.4 49.6 -62.3 -49.6 34.1 -16.6 25.7 62 62 X F H ><5S+ 0 0 1 -4,-2.3 3,-1.4 1,-0.2 -2,-0.2 0.943 110.1 53.1 -52.5 -48.6 34.6 -13.2 27.5 63 63 X L H 3<5S+ 0 0 5 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.719 102.3 56.6 -65.1 -26.4 34.0 -11.4 24.2 64 64 X Q H <<5S- 0 0 96 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.606 112.4-120.0 -73.4 -19.8 30.7 -13.2 23.6 65 65 X G T <<5 + 0 0 23 -3,-1.4 2,-0.2 -4,-0.7 -3,-0.2 0.679 62.3 150.4 87.6 19.3 29.4 -11.9 26.9 66 66 X D < + 0 0 47 -5,-1.5 29,-0.4 29,-0.1 -1,-0.3 -0.582 28.0 172.3 -91.6 141.6 28.9 -15.4 28.2 67 67 X T + 0 0 24 -2,-0.2 23,-1.5 28,-0.1 2,-0.4 0.222 55.2 93.5-129.9 7.9 29.2 -16.4 31.8 68 68 X N B > S-F 89 0B 35 21,-0.2 3,-0.6 22,-0.1 4,-0.3 -0.848 72.3-137.3-102.2 141.3 28.1 -20.0 31.6 69 69 X I T 3> S+ 0 0 9 19,-2.7 4,-2.5 -2,-0.4 5,-0.2 0.485 80.5 97.3 -83.4 1.4 30.8 -22.6 31.2 70 70 X A H 3> S+ 0 0 48 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.895 82.6 52.6 -55.0 -47.2 29.0 -24.7 28.5 71 71 X Y H <> S+ 0 0 35 -3,-0.6 4,-0.7 2,-0.2 -1,-0.2 0.901 109.8 48.9 -53.0 -46.8 30.8 -23.0 25.7 72 72 X L H >4>S+ 0 0 1 -4,-0.3 5,-2.2 1,-0.2 3,-1.0 0.941 111.5 49.4 -59.1 -47.9 34.2 -23.8 27.4 73 73 X H H ><5S+ 0 0 80 -4,-2.5 3,-2.4 1,-0.3 -2,-0.2 0.896 103.6 59.2 -57.0 -45.9 33.1 -27.5 27.9 74 74 X E H 3<5S+ 0 0 151 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.730 112.7 41.9 -52.1 -25.4 32.1 -27.7 24.2 75 75 X N T <<5S- 0 0 37 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.131 119.6-109.8-113.6 19.0 35.7 -26.9 23.5 76 76 X N T < 5 + 0 0 127 -3,-2.4 2,-0.5 1,-0.2 -3,-0.2 0.848 69.9 141.5 52.7 45.6 37.2 -29.1 26.2 77 77 X V < + 0 0 0 -5,-2.2 -1,-0.2 -8,-0.2 3,-0.2 -0.976 20.3 171.1-116.8 121.0 38.3 -26.2 28.4 78 78 X T > + 0 0 83 -2,-0.5 3,-1.5 1,-0.1 4,-0.3 0.269 40.0 112.0-118.3 14.3 37.9 -27.0 32.1 79 79 X I T 3 S+ 0 0 12 1,-0.3 3,-0.1 2,-0.1 -1,-0.1 0.624 83.3 44.4 -68.8 -19.4 39.7 -24.1 33.9 80 80 X W T >> S+ 0 0 8 -3,-0.2 3,-1.0 1,-0.1 4,-0.7 0.343 81.2 103.0-105.8 5.2 36.4 -22.6 35.3 81 81 X D G X4 S+ 0 0 62 -3,-1.5 3,-0.7 1,-0.2 -2,-0.1 0.821 71.8 61.8 -59.1 -37.5 34.7 -25.8 36.5 82 82 X E G 34 S+ 0 0 93 -4,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.762 108.4 40.0 -65.7 -24.1 35.5 -25.4 40.2 83 83 X W G <4 S+ 0 0 27 -3,-1.0 -1,-0.2 5,-0.1 -2,-0.2 0.510 90.7 102.9-106.3 -6.9 33.5 -22.2 40.6 84 84 X A << - 0 0 21 -3,-0.7 6,-0.2 -4,-0.7 -16,-0.1 -0.441 66.5-126.3 -79.2 147.4 30.4 -22.9 38.5 85 85 X D > - 0 0 66 4,-2.5 3,-1.4 -2,-0.1 -1,-0.1 -0.029 44.0 -78.8 -77.5-166.6 27.1 -23.8 40.1 86 86 X E T 3 S+ 0 0 179 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.775 133.4 51.3 -70.4 -27.8 25.1 -26.9 39.2 87 87 X N T 3 S- 0 0 123 2,-0.1 -1,-0.3 -18,-0.0 -3,-0.0 0.335 121.9-106.3 -86.5 4.3 23.7 -25.2 36.0 88 88 X G S < S+ 0 0 12 -3,-1.4 -19,-2.7 1,-0.3 2,-0.3 0.595 74.1 143.7 79.4 14.1 27.3 -24.3 34.9 89 89 X D B -F 68 0B 60 -21,-0.2 -4,-2.5 1,-0.1 -1,-0.3 -0.626 36.9-176.2 -92.5 147.1 26.8 -20.6 35.8 90 90 X L - 0 0 5 -23,-1.5 52,-2.7 1,-0.3 53,-0.3 0.452 45.4-119.2-110.5 -9.2 29.3 -18.1 37.4 91 91 X G - 0 0 21 50,-0.2 2,-3.1 -24,-0.2 -1,-0.3 -0.346 64.4 -28.5 86.8-175.5 27.0 -15.1 37.8 92 92 X P S S+ 0 0 8 0, 0.0 49,-0.1 0, 0.0 -1,-0.1 -0.274 90.2 146.5 -79.8 64.1 27.6 -11.8 36.1 93 93 X V >> - 0 0 4 -2,-3.1 4,-1.5 47,-0.1 3,-1.0 0.132 62.4 -38.2 -79.9-162.0 31.4 -12.1 35.9 94 94 X F H 3> S+ 0 0 4 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.724 131.7 45.8 -27.8 -65.7 33.8 -10.7 33.1 95 95 X G H 3> S+ 0 0 1 -29,-0.4 4,-2.2 1,-0.2 -1,-0.3 0.853 113.1 50.1 -58.9 -41.2 31.9 -11.3 29.9 96 96 X K H <> S+ 0 0 48 -3,-1.0 4,-2.4 -5,-0.2 -1,-0.2 0.890 114.0 44.3 -64.7 -41.8 28.6 -9.9 31.3 97 97 X Q H X S+ 0 0 0 -4,-1.5 4,-0.6 -3,-0.2 14,-0.4 0.866 115.0 49.6 -72.1 -37.0 30.2 -6.7 32.6 98 98 X W H < S+ 0 0 2 -4,-2.8 13,-1.4 -5,-0.3 14,-1.2 0.889 125.7 25.3 -66.0 -40.7 32.2 -6.2 29.4 99 99 X R H < S+ 0 0 58 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.720 137.6 15.9 -99.3 -22.6 29.3 -6.7 27.1 100 100 X A H < - 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