==== 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 01-SEP-99 1CZ3 . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR T.DAMS,G.AUERBACH,G.BADER,T.PLOOM,R.HUBER,R.JAENICKE . 332 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16668.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 243 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 16.3 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 . 48 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 19.0 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 3 1 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 45 0, 0.0 2,-0.4 0, 0.0 95,-0.3 0.000 360.0 360.0 360.0 153.6 6.4 0.7 27.1 2 2 A K E -a 96 0A 81 93,-2.5 95,-2.1 114,-0.0 2,-0.6 -0.795 360.0-133.4 -97.2 140.2 10.1 0.1 26.8 3 3 A V E -a 97 0A 1 -2,-0.4 113,-2.9 93,-0.2 114,-1.9 -0.826 22.7-171.0 -94.1 120.3 11.8 1.6 23.8 4 4 A I E -ab 98 117A 0 93,-3.1 95,-2.4 -2,-0.6 2,-0.4 -0.933 13.8-148.9-116.8 124.3 14.1 -0.8 21.9 5 5 A F E -ab 99 118A 0 112,-2.4 114,-3.4 -2,-0.5 2,-0.5 -0.751 14.2-167.4 -84.9 134.8 16.5 0.3 19.1 6 6 A V E + b 0 119A 7 93,-2.4 2,-0.3 -2,-0.4 114,-0.2 -0.971 24.7 143.0-125.4 114.0 16.9 -2.5 16.5 7 7 A L E - b 0 120A 10 112,-2.1 114,-2.7 -2,-0.5 2,-0.4 -0.978 40.2-139.9-149.7 161.7 19.8 -1.9 14.1 8 8 A A E + b 0 121A 20 -2,-0.3 2,-0.3 112,-0.2 114,-0.2 -0.911 30.6 167.2-120.0 147.7 22.6 -3.6 12.1 9 9 A M E - b 0 122A 5 112,-2.5 114,-3.2 -2,-0.4 6,-0.2 -0.975 34.7-112.1-155.5 163.0 26.0 -2.0 11.8 10 10 A D > - 0 0 0 4,-1.4 3,-1.5 -2,-0.3 116,-0.2 -0.266 54.3 -87.5 -85.4-176.1 29.6 -2.7 10.7 11 11 A V T 3 S+ 0 0 14 114,-2.8 115,-0.1 112,-0.4 -1,-0.0 0.740 126.9 57.9 -71.4 -16.5 32.3 -2.8 13.4 12 12 A S T 3 S- 0 0 10 113,-0.3 -1,-0.3 2,-0.1 286,-0.2 0.379 120.5-104.4 -92.5 5.9 32.9 1.0 13.1 13 13 A G < + 0 0 3 -3,-1.5 120,-1.6 1,-0.3 2,-0.4 0.704 68.3 147.2 85.4 22.0 29.3 1.7 13.9 14 14 A K E -H 132 0B 29 118,-0.2 -4,-1.4 1,-0.1 -1,-0.3 -0.758 33.2-163.8 -92.1 134.7 27.8 2.7 10.6 15 15 A I E S+ 0 0 30 116,-2.7 2,-0.3 -2,-0.4 -7,-0.2 0.503 75.5 25.2 -93.7 -3.1 24.2 1.8 9.9 16 16 A A E +H 131 0B 25 115,-0.9 115,-2.3 111,-0.0 2,-0.3 -0.984 62.2 157.8-157.7 148.6 24.4 2.2 6.2 17 17 A S - 0 0 29 -2,-0.3 113,-0.2 113,-0.3 5,-0.1 -0.942 51.2-101.8-159.4 173.9 27.1 2.1 3.4 18 18 A S S S+ 0 0 124 111,-0.3 2,-0.4 -2,-0.3 112,-0.1 0.210 78.0 121.3 -92.4 16.2 27.4 1.5 -0.3 19 19 A V > - 0 0 25 285,-0.1 3,-0.8 1,-0.1 2,-0.3 -0.676 68.5-119.4 -79.9 131.0 28.5 -2.1 0.1 20 20 A E T 3 S- 0 0 173 -2,-0.4 -2,-0.1 1,-0.2 -1,-0.1 -0.536 83.5 -8.7 -75.1 133.1 26.1 -4.4 -1.7 21 21 A S T 3 S+ 0 0 90 -2,-0.3 -1,-0.2 1,-0.1 4,-0.1 0.842 77.5 145.7 50.5 44.5 24.3 -7.0 0.5 22 22 A W < + 0 0 31 -3,-0.8 2,-0.7 -5,-0.1 -1,-0.1 0.801 51.0 88.7 -77.1 -25.8 26.3 -6.3 3.6 23 23 A S S S- 0 0 41 1,-0.1 2,-0.0 100,-0.1 -15,-0.0 -0.612 85.1-132.9 -71.8 111.4 23.1 -7.1 5.5 24 24 A S > - 0 0 18 -2,-0.7 4,-2.7 1,-0.1 5,-0.2 -0.275 11.0-116.8 -72.1 154.8 23.4 -10.9 6.0 25 25 A F H > S+ 0 0 121 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.918 117.5 46.2 -52.3 -50.9 20.6 -13.4 5.4 26 26 A E H > S+ 0 0 69 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.882 108.8 55.7 -62.1 -39.6 20.5 -14.4 9.0 27 27 A D H > S+ 0 0 7 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.961 109.5 47.9 -56.7 -50.8 20.5 -10.8 10.2 28 28 A R H X S+ 0 0 131 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.852 111.9 48.3 -59.8 -38.9 17.5 -10.2 8.0 29 29 A K H X S+ 0 0 127 -4,-1.9 4,-2.1 -5,-0.2 -1,-0.2 0.916 111.7 48.9 -70.5 -42.8 15.6 -13.2 9.3 30 30 A N H X S+ 0 0 18 -4,-2.8 4,-2.3 1,-0.2 5,-0.2 0.882 109.4 54.8 -63.4 -35.9 16.4 -12.4 13.0 31 31 A F H X S+ 0 0 52 -4,-2.2 4,-2.8 -5,-0.2 5,-0.3 0.928 107.3 48.5 -63.3 -46.5 15.1 -8.8 12.3 32 32 A R H X S+ 0 0 130 -4,-1.8 4,-2.7 1,-0.2 5,-0.3 0.949 112.3 49.3 -58.6 -49.2 11.8 -10.0 11.0 33 33 A K H X S+ 0 0 120 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.905 114.4 44.0 -57.8 -46.7 11.3 -12.3 13.9 34 34 A I H X S+ 0 0 15 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.945 116.6 43.8 -67.7 -49.6 12.1 -9.7 16.5 35 35 A T H X>S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 5,-0.6 0.877 113.1 51.3 -68.2 -33.5 10.1 -6.8 15.0 36 36 A T H <5S+ 0 0 42 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.859 109.7 50.6 -72.0 -30.5 7.0 -9.0 14.3 37 37 A E H <5S+ 0 0 106 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.931 112.1 47.0 -69.7 -41.1 7.0 -10.2 17.8 38 38 A I H <5S- 0 0 9 -4,-2.1 58,-0.3 -5,-0.2 -2,-0.2 0.876 104.7-143.7 -66.5 -32.6 7.2 -6.7 19.0 39 39 A G T <5 + 0 0 15 -4,-2.3 20,-2.5 -5,-0.2 2,-0.3 0.415 63.0 58.2 88.6 -5.2 4.4 -5.9 16.5 40 40 A N E < -c 59 0A 0 -5,-0.6 2,-0.3 18,-0.2 20,-0.2 -0.981 53.7-159.3-152.4 164.4 5.6 -2.5 15.4 41 41 A V E -c 60 0A 0 18,-2.0 20,-2.8 -2,-0.3 2,-0.4 -0.986 7.4-158.2-145.1 142.2 8.4 -0.4 13.9 42 42 A V E +cd 61 99A 0 56,-2.1 58,-2.3 -2,-0.3 59,-0.7 -0.984 25.7 157.2-122.6 132.3 9.1 3.3 14.0 43 43 A M E -cd 62 101A 0 18,-2.3 20,-3.1 -2,-0.4 2,-0.2 -0.946 38.0-104.3-150.5 168.0 11.2 4.9 11.4 44 44 A G E > -c 63 0A 10 57,-1.2 4,-1.8 -2,-0.3 5,-0.2 -0.491 42.7-100.6 -91.8 167.1 12.0 8.2 9.6 45 45 A R H > S+ 0 0 105 18,-0.8 4,-2.6 1,-0.2 5,-0.2 0.889 119.6 54.2 -54.5 -45.7 10.9 9.1 6.1 46 46 A I H > S+ 0 0 125 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.912 107.9 47.9 -57.4 -48.2 14.2 8.3 4.5 47 47 A T H > S+ 0 0 25 1,-0.2 4,-2.0 54,-0.2 -1,-0.2 0.865 112.9 50.5 -62.1 -36.0 14.3 4.8 5.9 48 48 A F H X S+ 0 0 26 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.900 108.5 50.3 -70.0 -40.1 10.8 4.2 4.8 49 49 A E H < S+ 0 0 114 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.850 111.9 48.7 -67.3 -32.4 11.4 5.5 1.2 50 50 A E H < S+ 0 0 159 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.890 113.7 45.9 -72.7 -37.4 14.4 3.2 1.0 51 51 A I H < S- 0 0 52 -4,-2.0 2,-2.2 -5,-0.2 -2,-0.2 0.730 92.9-163.8 -75.6 -21.6 12.3 0.3 2.3 52 52 A G < + 0 0 50 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.1 -0.400 58.4 41.7 77.2 -67.1 9.6 1.3 -0.1 53 53 A R S S- 0 0 172 -2,-2.2 2,-0.2 -3,-0.1 -3,-0.0 -0.651 95.0 -85.8-112.1 168.0 6.6 -0.5 1.3 54 54 A P - 0 0 29 0, 0.0 21,-0.1 0, 0.0 -1,-0.1 -0.486 48.7-104.4 -73.3 141.2 5.3 -1.2 4.8 55 55 A L > - 0 0 26 -2,-0.2 3,-1.2 19,-0.1 -14,-0.1 -0.519 45.1-113.7 -67.1 123.2 6.8 -4.2 6.7 56 56 A P T 3 S+ 0 0 63 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.241 93.0 15.6 -61.3 145.8 4.1 -6.9 6.6 57 57 A E T 3 S+ 0 0 168 1,-0.1 2,-0.3 -3,-0.1 -2,-0.1 0.657 109.0 95.4 65.9 19.7 2.5 -8.0 9.9 58 58 A R S < S- 0 0 12 -3,-1.2 2,-0.5 16,-0.1 -18,-0.2 -0.999 80.2-116.9-141.1 137.2 3.7 -4.9 11.7 59 59 A L E -c 40 0A 15 -20,-2.5 -18,-2.0 -2,-0.3 2,-0.6 -0.628 38.0-151.5 -69.6 119.8 2.2 -1.5 12.5 60 60 A N E -ce 41 75A 0 14,-3.1 16,-2.8 -2,-0.5 2,-0.6 -0.872 12.9-170.3 -99.0 124.5 4.5 0.8 10.6 61 61 A V E -ce 42 76A 0 -20,-2.8 -18,-2.3 -2,-0.6 2,-0.6 -0.962 2.2-166.6-118.6 114.7 4.9 4.3 12.1 62 62 A V E -ce 43 77A 0 14,-2.7 16,-2.5 -2,-0.6 2,-0.5 -0.897 16.4-137.2-104.3 120.7 6.7 6.8 9.9 63 63 A L E +ce 44 78A 19 -20,-3.1 -18,-0.8 -2,-0.6 2,-0.3 -0.676 39.8 150.7 -79.8 122.7 7.8 10.0 11.6 64 64 A T - 0 0 19 14,-1.9 4,-0.1 -2,-0.5 -2,-0.0 -0.975 45.9-146.3-152.8 139.6 7.2 13.0 9.3 65 65 A R S S+ 0 0 220 -2,-0.3 14,-0.1 14,-0.1 -1,-0.1 0.762 85.2 81.9 -76.3 -23.9 6.4 16.6 9.9 66 66 A R S S- 0 0 179 12,-0.1 2,-0.2 1,-0.1 -1,-0.1 -0.720 90.6-121.0 -87.5 111.8 4.2 16.7 6.8 67 67 A P - 0 0 115 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 -0.303 40.5-177.2 -52.2 113.8 0.7 15.4 7.4 68 68 A K - 0 0 87 9,-0.2 9,-0.4 -2,-0.2 2,-0.3 -0.953 19.1-131.9-120.3 139.6 0.5 12.5 4.9 69 69 A T - 0 0 127 -2,-0.4 2,-0.4 7,-0.1 7,-0.1 -0.673 18.6-164.7 -92.6 144.1 -2.5 10.3 4.4 70 70 A S - 0 0 36 -2,-0.3 7,-0.0 1,-0.1 5,-0.0 -0.981 21.7-167.7-128.8 140.2 -2.4 6.5 4.3 71 71 A N S S+ 0 0 161 -2,-0.4 -1,-0.1 3,-0.0 -2,-0.0 0.693 72.0 91.5 -92.7 -23.2 -5.0 4.0 3.0 72 72 A N > - 0 0 66 1,-0.1 3,-2.1 2,-0.1 -2,-0.0 -0.620 67.9-152.0 -80.1 117.4 -3.1 1.2 4.7 73 73 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 0.618 98.2 52.1 -61.7 -15.9 -4.3 0.4 8.2 74 74 A S T 3 S+ 0 0 41 -15,-0.1 -14,-3.1 1,-0.1 2,-0.5 0.214 99.8 74.5-106.9 15.4 -0.9 -0.8 9.2 75 75 A L E < +e 60 0A 19 -3,-2.1 2,-0.4 -16,-0.2 -14,-0.2 -0.983 58.1 175.9-128.6 118.9 0.8 2.3 7.9 76 76 A V E -e 61 0A 42 -16,-2.8 -14,-2.7 -2,-0.5 2,-0.8 -0.990 22.4-151.6-127.2 129.8 0.6 5.5 9.9 77 77 A F E -e 62 0A 35 -2,-0.4 2,-0.5 -9,-0.4 -9,-0.2 -0.906 26.2-163.2 -99.4 109.7 2.4 8.7 9.0 78 78 A F E -e 63 0A 37 -16,-2.5 -14,-1.9 -2,-0.8 2,-0.8 -0.870 16.4-163.2-105.9 120.5 2.8 10.3 12.4 79 79 A N + 0 0 86 -2,-0.5 2,-0.3 -16,-0.2 -14,-0.1 -0.879 54.3 85.8-101.4 105.4 3.6 13.9 12.9 80 80 A G S S- 0 0 30 -2,-0.8 -2,-0.1 -16,-0.0 -16,-0.1 -0.955 76.3 -81.6 178.8 174.7 4.9 14.2 16.5 81 81 A S > - 0 0 49 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.361 51.5 -92.3 -89.7 173.5 8.0 13.9 18.6 82 82 A P H > S+ 0 0 7 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.897 126.5 51.9 -51.7 -45.5 9.5 10.7 20.0 83 83 A A H > S+ 0 0 47 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.905 109.0 50.6 -60.5 -42.8 7.6 11.0 23.2 84 84 A D H > S+ 0 0 66 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.921 108.1 52.7 -58.9 -48.7 4.3 11.4 21.3 85 85 A V H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.898 110.6 46.9 -55.0 -45.4 5.0 8.4 19.3 86 86 A V H X S+ 0 0 9 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.923 111.8 49.5 -66.3 -44.2 5.6 6.2 22.3 87 87 A K H X S+ 0 0 135 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.840 110.3 53.7 -62.5 -33.3 2.5 7.5 24.1 88 88 A F H X S+ 0 0 53 -4,-2.4 4,-0.7 -5,-0.2 -2,-0.2 0.916 111.5 43.0 -67.6 -45.0 0.6 6.7 20.9 89 89 A L H ><>S+ 0 0 0 -4,-2.1 5,-1.8 2,-0.2 3,-0.6 0.879 111.0 54.5 -70.6 -37.8 1.8 3.1 20.7 90 90 A E H ><5S+ 0 0 89 -4,-2.7 3,-2.6 1,-0.3 -1,-0.2 0.928 102.6 58.7 -60.5 -42.4 1.3 2.6 24.5 91 91 A G H 3<5S+ 0 0 71 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.800 102.4 54.7 -56.6 -27.9 -2.3 3.7 24.0 92 92 A K T <<5S- 0 0 120 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.311 127.3 -98.6 -90.0 9.6 -2.7 0.9 21.5 93 93 A G T < 5S+ 0 0 55 -3,-2.6 2,-0.2 1,-0.3 -3,-0.2 0.332 70.7 150.7 94.0 -7.0 -1.6 -1.7 24.0 94 94 A Y < - 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