==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 16-SEP-99 1D1G . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR T.DAMS,G.AUERBACH,G.BADER,T.PLOOM,R.HUBER,R.JAENICKE . 330 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15656.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 235 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 16.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 14.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 35 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 62 18.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 0 0 2 0 4 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 4 2 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 PARALLEL BRIDGES PER LADDER . 0 2 2 0 0 2 2 0 0 0 0 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 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 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 A 0 0 51 0, 0.0 2,-0.4 0, 0.0 95,-0.3 0.000 360.0 360.0 360.0 159.2 9.6 39.1 68.8 2 2 A K E -a 96 0A 82 93,-2.4 95,-2.2 114,-0.0 2,-0.5 -0.830 360.0-128.8-101.7 139.8 9.3 36.9 65.7 3 3 A V E -a 97 0A 1 -2,-0.4 113,-2.9 93,-0.2 114,-1.9 -0.728 21.9-168.2 -88.7 122.8 11.5 37.6 62.7 4 4 A I E -ab 98 117A 0 93,-3.3 95,-3.1 -2,-0.5 2,-0.4 -0.944 9.1-151.8-114.4 124.5 9.7 37.8 59.3 5 5 A F E -ab 99 118A 0 112,-2.6 114,-3.0 -2,-0.5 2,-0.4 -0.741 11.1-168.5 -88.6 140.2 11.7 37.9 56.0 6 6 A V E + b 0 119A 3 93,-2.3 2,-0.3 -2,-0.4 114,-0.2 -0.971 23.0 145.8-130.9 114.3 9.9 39.7 53.2 7 7 A L E - b 0 120A 1 112,-2.0 114,-2.8 -2,-0.4 2,-0.4 -0.989 37.4-144.7-149.0 158.9 11.4 39.3 49.7 8 8 A A E + b 0 121A 7 -2,-0.3 2,-0.3 112,-0.2 114,-0.2 -0.940 29.7 163.5-120.5 143.8 10.5 39.0 46.1 9 9 A M E - b 0 122A 5 112,-2.3 114,-3.0 -2,-0.4 6,-0.2 -0.955 36.0-108.6-151.6 169.0 12.5 36.7 43.7 10 10 A D > - 0 0 0 4,-1.2 3,-1.8 -2,-0.3 116,-0.2 -0.331 54.0 -87.1 -89.4-179.5 12.3 35.1 40.3 11 11 A V T 3 S+ 0 0 4 114,-2.7 115,-0.2 112,-0.4 -1,-0.0 0.802 127.3 58.3 -63.7 -25.5 11.8 31.3 40.0 12 12 A S T 3 S- 0 0 10 113,-0.3 -1,-0.3 2,-0.1 286,-0.2 0.414 120.2-102.9 -86.4 4.1 15.5 30.7 40.3 13 13 A G S < S+ 0 0 3 -3,-1.8 120,-1.8 1,-0.3 2,-0.4 0.759 70.9 141.2 87.3 24.1 15.9 32.4 43.7 14 14 A K E -H 132 0B 29 118,-0.2 -4,-1.2 119,-0.1 -1,-0.3 -0.792 36.3-165.0-101.7 141.9 17.4 35.8 42.8 15 15 A I E S+ 0 0 35 116,-2.7 2,-0.3 -2,-0.4 -7,-0.1 0.408 74.9 29.3-104.0 1.0 16.4 39.0 44.4 16 16 A A E +H 131 0B 32 115,-0.8 115,-1.8 111,-0.0 2,-0.3 -0.979 60.8 154.0-158.1 147.7 17.9 41.4 41.9 17 17 A S - 0 0 32 -2,-0.3 113,-0.1 113,-0.2 5,-0.1 -0.952 53.3 -99.0-159.7 176.0 18.8 41.5 38.2 18 18 A S S S+ 0 0 126 111,-0.3 2,-0.5 -2,-0.3 112,-0.1 0.160 80.8 118.9 -91.2 18.3 19.3 43.8 35.2 19 19 A V S > S- 0 0 18 285,-0.1 3,-0.6 1,-0.0 -2,-0.2 -0.775 70.2-118.8 -88.4 125.2 15.8 43.2 34.0 20 20 A E T 3 S- 0 0 167 -2,-0.5 -2,-0.1 1,-0.2 -1,-0.0 -0.415 79.4 -15.7 -67.9 132.8 13.8 46.4 34.0 21 21 A S T 3 S+ 0 0 95 -2,-0.2 -1,-0.2 1,-0.1 0, 0.0 0.879 73.9 151.1 38.0 65.9 10.7 46.6 36.2 22 22 A W < + 0 0 33 -3,-0.6 2,-0.5 -5,-0.1 -1,-0.1 0.559 46.7 96.6 -94.5 -11.4 10.3 42.9 36.9 23 23 A S S S- 0 0 28 1,-0.1 2,-0.1 100,-0.1 -15,-0.0 -0.678 78.0-126.5 -80.7 124.0 8.7 43.8 40.3 24 24 A S > - 0 0 17 -2,-0.5 4,-2.1 1,-0.1 5,-0.1 -0.302 8.9-126.1 -76.2 156.3 4.9 43.8 40.0 25 25 A F H > S+ 0 0 137 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.933 114.0 52.2 -59.3 -46.1 2.5 46.5 40.9 26 26 A E H > S+ 0 0 70 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.888 106.6 50.3 -61.0 -43.3 0.6 44.0 43.0 27 27 A D H > S+ 0 0 1 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.908 109.2 53.9 -62.6 -38.2 3.7 42.8 44.9 28 28 A R H X S+ 0 0 83 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.918 111.8 42.4 -62.7 -44.0 4.6 46.5 45.7 29 29 A K H X S+ 0 0 117 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.890 114.5 51.1 -70.0 -37.2 1.1 47.2 47.2 30 30 A N H X S+ 0 0 16 -4,-2.4 4,-2.7 -5,-0.2 -2,-0.2 0.906 109.2 53.3 -65.6 -37.7 1.2 43.9 49.1 31 31 A F H X S+ 0 0 1 -4,-2.7 4,-2.4 -5,-0.2 5,-0.3 0.926 109.1 46.5 -62.4 -47.3 4.6 44.8 50.4 32 32 A R H X S+ 0 0 97 -4,-2.1 4,-2.1 2,-0.2 5,-0.3 0.946 112.8 50.9 -63.0 -43.5 3.5 48.2 51.7 33 33 A K H X S+ 0 0 140 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.955 113.4 44.3 -58.4 -49.6 0.4 46.5 53.3 34 34 A I H X S+ 0 0 17 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.917 115.9 44.2 -61.9 -48.2 2.5 43.8 55.1 35 35 A T H X>S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 5,-0.5 0.801 111.2 52.6 -71.5 -29.0 5.3 46.0 56.4 36 36 A T H <5S+ 0 0 41 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.901 107.6 53.6 -72.4 -36.9 3.1 48.8 57.6 37 37 A E H <5S+ 0 0 130 -4,-1.7 -2,-0.2 -5,-0.3 -1,-0.2 0.945 111.9 44.0 -59.8 -46.3 1.1 46.2 59.6 38 38 A I H <5S- 0 0 12 -4,-1.9 58,-0.3 -5,-0.2 -1,-0.2 0.880 104.2-144.2 -66.7 -34.3 4.3 45.0 61.2 39 39 A G T <5 + 0 0 13 -4,-2.1 20,-2.3 -5,-0.1 2,-0.3 0.413 64.9 59.4 88.3 -3.4 5.3 48.7 61.6 40 40 A N E < -c 59 0A 0 -5,-0.5 2,-0.3 18,-0.3 58,-0.3 -0.980 56.2-159.0-152.3 158.9 9.0 48.4 61.0 41 41 A V E -c 60 0A 0 18,-2.3 20,-3.1 -2,-0.3 2,-0.5 -0.995 6.1-156.6-142.4 135.5 11.5 47.4 58.4 42 42 A V E +cd 61 99A 0 56,-2.5 58,-2.3 -2,-0.3 59,-0.8 -0.966 26.9 161.7-114.6 125.8 15.2 46.4 58.8 43 43 A M E -cd 62 101A 0 18,-2.8 20,-3.0 -2,-0.5 59,-0.2 -0.936 38.9-103.1-142.0 163.9 17.4 46.8 55.8 44 44 A G E > -c 63 0A 9 57,-1.9 4,-2.3 -2,-0.3 3,-0.3 -0.464 40.3-109.1 -82.0 159.2 21.0 47.0 54.7 45 45 A R H > S+ 0 0 76 18,-1.2 4,-2.5 1,-0.2 5,-0.2 0.902 117.0 53.9 -56.1 -43.3 22.5 50.4 53.8 46 46 A I H > S+ 0 0 116 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.880 109.2 47.8 -62.2 -38.6 22.7 49.6 50.1 47 47 A T H > S+ 0 0 20 -3,-0.3 4,-2.1 2,-0.2 3,-0.3 0.903 110.2 53.5 -68.2 -40.5 19.0 48.6 49.9 48 48 A F H X S+ 0 0 26 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.926 107.0 51.6 -59.3 -43.5 18.2 51.8 51.8 49 49 A E H < S+ 0 0 116 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.802 108.1 51.8 -66.4 -26.2 20.1 53.9 49.2 50 50 A E H < S+ 0 0 138 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.879 110.6 46.3 -77.6 -37.5 18.2 52.3 46.4 51 51 A I H < S- 0 0 12 -4,-2.1 -2,-0.2 1,-0.1 -1,-0.2 0.901 98.7-154.5 -69.0 -36.2 14.8 53.0 48.0 52 52 A G < + 0 0 53 -4,-2.5 -1,-0.1 -5,-0.2 -3,-0.1 0.021 58.6 35.0 90.7 -28.5 16.2 56.5 48.5 53 53 A R S S- 0 0 107 -5,-0.1 2,-0.0 3,-0.0 -3,-0.0 -0.965 93.8 -77.2-152.1 165.4 14.1 57.6 51.5 54 54 A P - 0 0 33 0, 0.0 21,-0.1 0, 0.0 5,-0.1 -0.358 50.9-113.4 -64.9 145.2 12.5 56.2 54.7 55 55 A L > - 0 0 1 19,-0.2 3,-1.0 1,-0.1 -14,-0.1 -0.689 38.5-109.3 -82.7 130.5 9.3 54.3 54.0 56 56 A P T 3 S+ 0 0 56 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.189 93.0 16.1 -61.2 147.1 6.2 56.1 55.5 57 57 A E T 3 S+ 0 0 162 1,-0.2 2,-0.3 -18,-0.0 -2,-0.0 0.649 109.7 91.1 66.0 20.1 4.3 54.8 58.6 58 58 A R S < S- 0 0 7 -3,-1.0 2,-0.7 16,-0.1 -18,-0.3 -0.990 81.1-115.4-143.3 147.8 7.1 52.5 59.6 59 59 A L E -c 40 0A 20 -20,-2.3 -18,-2.3 -2,-0.3 2,-0.6 -0.765 36.1-148.8 -81.8 119.1 10.2 52.7 61.7 60 60 A N E -ce 41 75A 0 14,-3.6 16,-2.8 -2,-0.7 2,-0.6 -0.838 12.8-169.3 -95.9 117.1 13.1 52.3 59.3 61 61 A V E -ce 42 76A 0 -20,-3.1 -18,-2.8 -2,-0.6 2,-0.6 -0.932 4.7-168.5-108.2 117.7 16.2 50.5 60.7 62 62 A V E -ce 43 77A 0 14,-2.7 16,-3.1 -2,-0.6 2,-0.3 -0.931 13.5-141.3-112.3 119.5 19.2 50.8 58.4 63 63 A L E +ce 44 78A 30 -20,-3.0 -18,-1.2 -2,-0.6 2,-0.3 -0.619 38.6 142.9 -80.2 131.2 22.2 48.6 59.2 64 64 A T - 0 0 14 14,-2.2 -2,-0.0 -2,-0.3 4,-0.0 -0.933 50.9-138.1-165.1 143.8 25.6 50.3 58.6 65 65 A R S S+ 0 0 190 -2,-0.3 14,-0.1 1,-0.2 -2,-0.0 0.488 103.0 61.9 -85.8 -2.1 29.0 50.3 60.3 66 66 A R S S- 0 0 159 12,-0.1 -1,-0.2 2,-0.0 12,-0.0 -0.589 85.3-158.9-119.4 66.3 29.2 54.0 59.8 67 67 A P - 0 0 71 0, 0.0 2,-0.4 0, 0.0 11,-0.1 -0.107 4.3-152.7 -47.7 142.0 26.1 55.2 61.8 68 68 A K - 0 0 119 -4,-0.0 9,-0.5 0, 0.0 2,-0.0 -0.947 20.3-109.1-121.5 139.9 24.9 58.6 60.8 69 69 A T - 0 0 131 -2,-0.4 2,-0.4 7,-0.1 7,-0.0 -0.388 38.5-150.3 -64.4 146.0 23.0 61.0 63.1 70 70 A S - 0 0 44 1,-0.1 -1,-0.0 7,-0.1 6,-0.0 -0.960 26.5-167.8-126.3 142.8 19.3 61.3 62.1 71 71 A N S S+ 0 0 167 -2,-0.4 -1,-0.1 1,-0.0 -2,-0.0 0.638 73.7 84.2 -95.6 -19.2 16.9 64.1 62.4 72 72 A N > - 0 0 66 1,-0.1 3,-1.8 3,-0.1 -1,-0.0 -0.760 68.6-150.3 -92.9 122.4 13.9 61.8 61.5 73 73 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.707 97.6 53.5 -59.7 -23.6 12.4 59.8 64.4 74 74 A S T 3 S+ 0 0 42 -15,-0.1 -14,-3.6 1,-0.1 2,-0.5 0.299 99.1 72.5 -98.0 9.2 11.3 57.0 62.0 75 75 A L E < +e 60 0A 18 -3,-1.8 2,-0.4 -16,-0.2 -14,-0.2 -0.986 57.6 175.7-126.6 123.7 14.8 56.6 60.6 76 76 A V E -e 61 0A 37 -16,-2.8 -14,-2.7 -2,-0.5 2,-0.6 -0.966 21.6-150.7-132.5 120.4 17.6 54.9 62.6 77 77 A F E -e 62 0A 27 -9,-0.5 2,-0.4 -2,-0.4 -14,-0.2 -0.786 29.4-169.1 -88.4 121.8 21.1 54.1 61.4 78 78 A F E -e 63 0A 29 -16,-3.1 -14,-2.2 -2,-0.6 2,-0.6 -0.921 24.9-164.0-123.9 137.4 22.2 51.1 63.4 79 79 A N + 0 0 89 -2,-0.4 2,-0.3 -16,-0.2 -14,-0.1 -0.884 50.9 95.6-117.6 96.6 25.5 49.3 63.9 80 80 A G - 0 0 27 -2,-0.6 -2,-0.1 4,-0.0 -16,-0.0 -0.986 69.1 -81.7-168.0 175.4 24.8 45.9 65.4 81 81 A S > - 0 0 45 -2,-0.3 4,-2.8 1,-0.1 5,-0.2 -0.355 50.0 -99.7 -85.1 166.9 24.3 42.2 65.0 82 82 A P H > S+ 0 0 9 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.895 127.0 51.3 -52.1 -41.1 21.0 40.5 64.0 83 83 A A H > S+ 0 0 47 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.928 109.0 49.6 -62.5 -45.8 20.5 39.7 67.7 84 84 A D H > S+ 0 0 73 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.921 108.7 54.1 -59.5 -44.6 21.1 43.3 68.7 85 85 A V H X S+ 0 0 0 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.909 108.9 47.3 -55.9 -45.5 18.7 44.5 66.1 86 86 A V H X S+ 0 0 11 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.909 111.1 51.7 -64.5 -41.3 15.9 42.2 67.4 87 87 A K H X S+ 0 0 110 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.937 108.1 52.0 -59.8 -48.1 16.6 43.3 71.0 88 88 A F H < S+ 0 0 52 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.886 113.9 42.3 -56.9 -43.8 16.4 47.0 70.0 89 89 A L H ><>S+ 0 0 0 -4,-1.8 5,-1.8 2,-0.2 3,-1.4 0.867 110.6 55.6 -74.2 -36.2 13.0 46.6 68.3 90 90 A E H ><5S+ 0 0 91 -4,-2.6 3,-2.5 1,-0.3 -2,-0.2 0.940 103.3 56.8 -59.6 -42.9 11.7 44.4 71.1 91 91 A G T 3<5S+ 0 0 71 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.612 102.0 57.3 -63.1 -11.4 12.5 47.2 73.5 92 92 A K T < 5S- 0 0 125 -3,-1.4 -1,-0.3 -4,-0.2 -2,-0.2 0.437 123.6-104.0 -97.3 -3.1 10.3 49.4 71.3 93 93 A G T < 5 + 0 0 61 -3,-2.5 2,-0.4 1,-0.3 -3,-0.2 0.491 69.3 148.1 94.8 3.9 7.3 47.1 71.8 94 94 A Y < - 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