==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 10-APR-12 4ELB . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR C.R.BOURNE,W.W.BARROW . 1328 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 70116.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 954 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 212 16.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 184 13.9 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 . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 17 1.3 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 . 195 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 123 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 196 14.8 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+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 23 0 0 3 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 13 17 1 5 3 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 . 8 8 0 0 0 0 16 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 . 8 0 0 0 0 0 7 1 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 M 0 0 92 0, 0.0 2,-0.5 0, 0.0 91,-0.2 0.000 360.0 360.0 360.0 116.7 20.9 -37.9 -23.4 2 2 A I E -a 92 0A 55 89,-3.3 91,-2.3 108,-0.1 2,-0.7 -0.655 360.0-154.0 -77.3 120.9 19.1 -39.1 -20.2 3 3 A V E -a 93 0A 6 -2,-0.5 107,-3.2 105,-0.4 108,-1.5 -0.871 20.1-174.3 -96.2 112.3 16.7 -36.4 -18.9 4 4 A S E -ab 94 111A 0 89,-2.3 91,-3.4 -2,-0.7 2,-0.4 -0.918 21.9-144.7-116.8 130.0 16.4 -37.0 -15.2 5 5 A F E -ab 95 112A 0 106,-2.3 108,-2.6 -2,-0.5 2,-0.5 -0.744 15.3-159.9 -80.1 133.4 14.1 -35.3 -12.6 6 6 A M E + b 0 113A 4 89,-3.1 2,-0.3 -2,-0.4 108,-0.2 -0.976 25.8 159.6-118.2 121.1 15.8 -35.0 -9.2 7 7 A V E - b 0 114A 5 106,-2.5 108,-3.8 -2,-0.5 2,-0.4 -0.994 34.8-166.2-150.7 140.0 13.3 -34.5 -6.4 8 8 A A E + b 0 115A 18 -2,-0.3 2,-0.3 106,-0.2 108,-0.2 -0.992 30.8 160.7-125.1 121.1 12.7 -34.8 -2.7 9 9 A M E - b 0 116A 14 106,-3.2 108,-2.8 -2,-0.4 6,-0.2 -0.947 31.8-121.7-140.7 158.9 9.1 -34.5 -1.6 10 10 A D E > - b 0 117A 3 4,-1.4 3,-2.6 -2,-0.3 108,-0.2 -0.208 51.1 -77.1 -92.5-172.0 6.9 -35.4 1.3 11 11 A E T 3 S+ 0 0 124 108,-1.6 109,-0.1 106,-0.7 107,-0.1 0.578 135.0 44.6 -69.9 -7.5 3.9 -37.6 1.5 12 12 A N T 3 S- 0 0 94 107,-0.3 -1,-0.3 2,-0.1 108,-0.1 0.070 122.5-102.6-117.4 20.2 1.8 -34.9 -0.1 13 13 A R < + 0 0 40 -3,-2.6 114,-3.0 1,-0.2 2,-0.2 0.584 63.6 163.6 70.3 10.9 4.4 -34.0 -2.8 14 14 A V E +H 126 0B 4 112,-0.2 -4,-1.4 1,-0.2 112,-0.3 -0.429 12.5 167.1 -60.1 128.9 5.5 -30.9 -0.9 15 15 A I E + 0 0 25 110,-2.5 2,-0.3 1,-0.3 111,-0.2 0.393 61.0 15.7-119.8 -3.1 8.9 -29.7 -2.3 16 16 A G E -H 125 0B 3 109,-1.2 108,-2.0 5,-0.1 109,-1.1 -0.996 46.2-158.5-164.9 159.9 9.0 -26.3 -0.7 17 17 A K B > S-I 20 0C 43 3,-2.7 3,-1.9 -2,-0.3 106,-0.1 -0.915 89.6 -17.8-145.7 116.9 7.7 -23.8 1.9 18 18 A D T 3 S- 0 0 15 -2,-0.3 3,-0.1 1,-0.3 105,-0.0 0.907 129.6 -54.1 50.3 44.6 8.3 -20.1 1.4 19 19 A N T 3 S+ 0 0 63 1,-0.2 2,-0.3 532,-0.0 -1,-0.3 0.537 123.5 91.5 68.8 11.3 10.9 -21.0 -1.1 20 20 A N B < S-I 17 0C 48 -3,-1.9 -3,-2.7 31,-0.0 -1,-0.2 -0.871 84.4 -91.5-131.1 165.2 12.8 -23.3 1.3 21 21 A L - 0 0 86 -2,-0.3 -5,-0.1 29,-0.2 -6,-0.0 -0.587 23.5-149.9 -72.9 128.3 13.0 -26.9 2.4 22 22 A P S S+ 0 0 37 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.589 81.6 54.4 -75.1 -5.5 10.7 -27.6 5.3 23 23 A W S S- 0 0 13 98,-0.0 2,-0.5 2,-0.0 -2,-0.1 -0.854 70.2-144.3-123.0 161.0 13.1 -30.3 6.3 24 24 A R + 0 0 119 -2,-0.3 127,-0.1 124,-0.0 3,-0.1 -0.894 31.2 156.0-125.3 102.3 16.9 -30.6 7.0 25 25 A L >> + 0 0 4 -2,-0.5 4,-1.6 1,-0.1 3,-0.8 -0.759 12.9 177.2-128.9 83.5 18.3 -33.9 5.9 26 26 A P H 3> S+ 0 0 51 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.832 83.8 58.2 -55.9 -35.3 22.1 -33.5 5.2 27 27 A S H 3> S+ 0 0 30 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.871 103.6 53.2 -63.2 -36.4 22.3 -37.2 4.4 28 28 A E H <> S+ 0 0 5 -3,-0.8 4,-1.9 1,-0.2 -1,-0.2 0.906 108.8 48.1 -63.7 -42.7 19.8 -36.7 1.7 29 29 A L H X S+ 0 0 88 -4,-1.6 4,-2.2 1,-0.2 -1,-0.2 0.793 106.0 57.9 -70.3 -28.9 21.8 -33.9 0.1 30 30 A Q H X S+ 0 0 116 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.858 106.7 50.7 -65.4 -34.9 24.9 -36.1 0.3 31 31 A Y H X S+ 0 0 34 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.905 108.1 50.1 -68.6 -43.6 22.9 -38.5 -1.8 32 32 A V H X S+ 0 0 11 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.920 112.3 49.2 -57.5 -44.2 22.0 -35.8 -4.3 33 33 A K H X S+ 0 0 96 -4,-2.2 4,-1.0 1,-0.2 -2,-0.2 0.936 112.9 45.2 -63.9 -48.6 25.7 -34.8 -4.6 34 34 A K H < S+ 0 0 170 -4,-2.3 3,-0.3 1,-0.2 -1,-0.2 0.899 116.0 47.2 -59.9 -42.8 26.9 -38.4 -5.1 35 35 A T H < S+ 0 0 31 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.817 116.7 40.7 -72.6 -32.6 24.2 -39.1 -7.6 36 36 A T H >< S+ 0 0 0 -4,-2.1 3,-2.0 -5,-0.2 -1,-0.2 0.472 80.3 136.5 -98.6 -5.9 24.6 -36.0 -9.7 37 37 A M T 3< S+ 0 0 129 -4,-1.0 21,-0.1 -3,-0.3 20,-0.1 -0.145 76.9 11.1 -45.3 129.7 28.4 -35.8 -9.7 38 38 A G T 3 S+ 0 0 55 19,-1.3 -1,-0.3 1,-0.2 20,-0.1 0.627 111.2 102.7 74.2 14.9 29.8 -35.0 -13.1 39 39 A H S < S- 0 0 30 -3,-2.0 20,-0.4 18,-0.2 -1,-0.2 -0.953 78.0 -98.4-129.9 149.6 26.4 -34.1 -14.5 40 40 A P - 0 0 0 0, 0.0 54,-2.9 0, 0.0 2,-0.5 -0.357 29.7-144.9 -62.4 138.7 24.7 -30.8 -15.2 41 41 A L E -cd 60 94A 0 18,-3.4 20,-2.6 52,-0.2 2,-0.5 -0.950 12.1-160.7-105.3 124.3 22.2 -29.5 -12.6 42 42 A I E +cd 61 95A 0 52,-3.8 54,-5.0 -2,-0.5 55,-0.6 -0.917 22.9 152.7-110.2 121.3 19.2 -27.7 -14.1 43 43 A M E -cd 62 97A 0 18,-2.0 20,-2.6 -2,-0.5 55,-0.2 -0.993 40.3-108.4-148.2 151.6 17.1 -25.4 -11.8 44 44 A G E > -c 63 0A 5 53,-2.0 4,-3.1 -2,-0.3 5,-0.2 -0.306 36.9-109.1 -73.9 162.3 14.9 -22.3 -11.8 45 45 A R H > S+ 0 0 92 18,-1.1 4,-3.2 1,-0.2 5,-0.3 0.920 118.8 50.3 -57.4 -48.3 16.0 -18.9 -10.5 46 46 A K H > S+ 0 0 95 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.902 114.0 46.2 -60.1 -43.4 13.7 -19.1 -7.5 47 47 A N H 4 S+ 0 0 49 50,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.939 112.5 49.3 -60.9 -52.7 15.1 -22.6 -6.7 48 48 A Y H >X S+ 0 0 15 -4,-3.1 3,-1.6 1,-0.2 4,-1.2 0.932 111.2 48.9 -54.2 -51.8 18.7 -21.5 -7.2 49 49 A E H 3< S+ 0 0 97 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.793 97.2 70.7 -61.5 -29.4 18.3 -18.4 -5.0 50 50 A A T 3< S+ 0 0 30 -4,-1.5 -1,-0.3 -5,-0.3 -29,-0.2 0.403 103.8 45.1 -68.5 4.5 16.7 -20.5 -2.3 51 51 A I T <4 S- 0 0 69 -3,-1.6 -1,-0.2 -5,-0.1 -2,-0.2 0.656 90.5-147.0-119.8 -34.7 20.2 -22.0 -1.9 52 52 A G S < S+ 0 0 65 -4,-1.2 -3,-0.1 1,-0.1 -2,-0.1 0.172 71.9 43.2 95.7 -26.6 22.4 -19.0 -1.9 53 53 A R S S- 0 0 171 -5,-0.3 2,-0.3 0, 0.0 -1,-0.1 -0.895 78.7-105.8-147.4 174.4 25.2 -20.8 -3.6 54 54 A P - 0 0 48 0, 0.0 20,-0.0 0, 0.0 -6,-0.0 -0.820 35.0-112.7-107.2 147.6 26.2 -23.3 -6.3 55 55 A L > - 0 0 31 -2,-0.3 3,-0.8 1,-0.1 5,-0.1 -0.676 33.1-127.2 -81.7 124.3 27.3 -26.9 -5.8 56 56 A P T 3 S+ 0 0 91 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.141 90.8 33.1 -61.6 164.0 31.0 -27.5 -6.6 57 57 A G T 3 S+ 0 0 61 1,-0.1 -19,-1.3 -20,-0.1 2,-0.4 0.651 105.1 96.4 63.3 14.3 31.9 -30.3 -9.0 58 58 A R S < S- 0 0 29 -3,-0.8 2,-1.0 -21,-0.1 -1,-0.1 -0.998 78.6-120.0-141.3 137.6 28.6 -29.7 -10.9 59 59 A R - 0 0 71 -20,-0.4 -18,-3.4 -2,-0.4 2,-0.6 -0.645 34.2-156.4 -72.5 104.6 27.6 -27.7 -14.0 60 60 A N E -c 41 0A 8 -2,-1.0 15,-2.8 13,-0.4 2,-0.5 -0.753 13.3-177.6 -89.2 121.9 25.0 -25.3 -12.6 61 61 A I E -ce 42 75A 0 -20,-2.6 -18,-2.0 -2,-0.6 2,-0.5 -0.967 11.4-155.1-123.4 116.4 22.6 -24.0 -15.2 62 62 A I E -ce 43 76A 0 13,-3.7 15,-3.1 -2,-0.5 2,-0.7 -0.785 6.1-150.1 -96.7 128.9 20.0 -21.5 -14.2 63 63 A V E +ce 44 77A 11 -20,-2.6 -18,-1.1 -2,-0.5 2,-0.3 -0.872 33.6 142.9-101.0 112.8 16.8 -21.3 -16.1 64 64 A T - 0 0 21 13,-2.0 5,-0.0 -2,-0.7 -2,-0.0 -0.995 52.7-136.5-144.4 151.2 15.1 -17.9 -16.3 65 65 A R S S+ 0 0 229 -2,-0.3 2,-0.6 3,-0.0 13,-0.1 0.651 78.4 107.7 -72.3 -16.4 13.2 -15.9 -18.9 66 66 A N > - 0 0 60 1,-0.2 3,-1.0 2,-0.1 -2,-0.1 -0.520 55.7-164.1 -70.2 111.6 15.2 -12.9 -17.7 67 67 A E T 3 S+ 0 0 134 -2,-0.6 -1,-0.2 1,-0.3 9,-0.1 0.674 89.4 50.8 -73.2 -15.7 17.7 -12.2 -20.5 68 68 A G T 3 S+ 0 0 52 2,-0.0 2,-0.3 -3,-0.0 -1,-0.3 0.495 81.0 117.8 -97.9 -7.0 19.8 -10.0 -18.2 69 69 A Y < + 0 0 41 -3,-1.0 2,-0.3 -5,-0.0 -5,-0.1 -0.478 37.0 162.2 -65.1 122.1 20.0 -12.6 -15.4 70 70 A H - 0 0 149 -2,-0.3 2,-0.4 5,-0.0 5,-0.1 -0.997 18.5-175.5-137.6 144.8 23.6 -13.6 -14.7 71 71 A V > - 0 0 43 -2,-0.3 3,-1.6 3,-0.3 2,-0.1 -0.995 32.1-113.0-136.1 139.5 25.4 -15.3 -11.8 72 72 A E T 3 S+ 0 0 190 -2,-0.4 3,-0.1 1,-0.3 -2,-0.0 -0.412 103.0 20.0 -65.8 137.5 29.1 -15.9 -11.5 73 73 A G T 3 S+ 0 0 74 1,-0.2 -13,-0.4 -2,-0.1 2,-0.3 0.586 113.8 88.5 80.3 9.5 30.1 -19.6 -11.6 74 74 A C < - 0 0 25 -3,-1.6 2,-0.3 -15,-0.1 -3,-0.3 -0.965 67.8-134.0-136.2 154.6 26.8 -20.5 -13.3 75 75 A E E -e 61 0A 67 -15,-2.8 -13,-3.7 -2,-0.3 2,-0.4 -0.818 21.2-146.9 -99.8 149.4 25.4 -20.7 -16.8 76 76 A V E -e 62 0A 21 -2,-0.3 2,-0.3 -15,-0.2 -13,-0.2 -0.966 14.3-176.1-119.9 135.8 22.0 -19.2 -17.6 77 77 A A E -e 63 0A 0 -15,-3.1 -13,-2.0 -2,-0.4 3,-0.1 -0.955 14.1-160.8-131.0 147.7 19.5 -20.6 -20.1 78 78 A H + 0 0 39 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.346 69.2 19.3-115.4 4.4 16.2 -19.1 -21.1 79 79 A S S > S- 0 0 39 1,-0.1 4,-1.4 -14,-0.0 5,-0.1 -0.967 78.4-103.2-162.0 164.9 14.2 -22.0 -22.7 80 80 A V H > S+ 0 0 24 -2,-0.3 4,-2.2 1,-0.2 3,-0.3 0.923 121.0 54.6 -58.7 -44.4 14.1 -25.8 -22.8 81 81 A E H > S+ 0 0 156 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.847 105.2 52.5 -61.9 -35.5 15.6 -25.7 -26.3 82 82 A E H > S+ 0 0 68 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.846 108.1 51.2 -71.0 -34.1 18.6 -23.6 -25.0 83 83 A V H X S+ 0 0 0 -4,-1.4 4,-2.3 -3,-0.3 -2,-0.2 0.934 109.0 49.9 -65.8 -48.3 19.3 -26.1 -22.2 84 84 A F H < S+ 0 0 49 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.859 112.6 47.3 -59.8 -37.6 19.3 -29.1 -24.6 85 85 A E H >< S+ 0 0 109 -4,-1.7 3,-1.4 -5,-0.2 -1,-0.2 0.923 112.5 49.1 -67.1 -46.5 21.7 -27.3 -26.9 86 86 A L H 3< S+ 0 0 53 -4,-2.0 3,-0.3 1,-0.3 -2,-0.2 0.850 118.0 40.6 -58.1 -38.4 24.0 -26.3 -24.0 87 87 A C T >< S+ 0 0 0 -4,-2.3 3,-2.2 1,-0.2 -1,-0.3 0.114 79.3 130.3 -99.0 19.7 23.9 -29.9 -22.7 88 88 A K T < S+ 0 0 117 -3,-1.4 -1,-0.2 1,-0.3 -2,-0.1 0.726 74.6 38.4 -48.8 -34.4 24.2 -31.4 -26.2 89 89 A N T 3 S+ 0 0 152 -3,-0.3 -1,-0.3 -4,-0.1 2,-0.2 0.400 90.7 115.7-100.2 3.2 27.1 -33.8 -25.4 90 90 A E < - 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