==== 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 4ELF . 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) . 70437.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 940 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 206 15.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 186 14.0 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 . 16 1.2 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 . 200 15.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 113 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 14.4 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 1 0 0 23 0 0 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 12 17 0 6 2 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 . 9 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 1 0 0 1 0 7 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 M 0 0 94 0, 0.0 2,-0.5 0, 0.0 91,-0.3 0.000 360.0 360.0 360.0 117.9 20.9 -38.0 -23.3 2 2 A I E -a 92 0A 64 89,-2.5 91,-2.5 88,-0.1 2,-0.7 -0.738 360.0-152.3 -82.9 123.0 19.1 -39.2 -20.3 3 3 A V E -a 93 0A 5 -2,-0.5 107,-3.4 105,-0.4 108,-1.6 -0.886 21.4-174.6 -97.1 114.0 16.7 -36.7 -18.8 4 4 A S E -ab 94 111A 0 89,-2.5 91,-3.1 -2,-0.7 2,-0.5 -0.918 22.7-139.7-118.2 131.2 16.3 -37.4 -15.1 5 5 A F E -ab 95 112A 1 106,-2.8 108,-3.0 -2,-0.4 2,-0.5 -0.750 16.0-164.4 -80.7 128.0 14.0 -35.8 -12.4 6 6 A M E + b 0 113A 4 89,-3.1 2,-0.3 -2,-0.5 108,-0.2 -0.964 25.7 156.1-113.0 116.0 15.8 -35.4 -9.1 7 7 A V E - b 0 114A 5 106,-2.7 108,-3.7 -2,-0.5 2,-0.4 -0.996 35.2-163.5-147.8 143.5 13.3 -34.7 -6.3 8 8 A A E + b 0 115A 15 -2,-0.3 2,-0.3 106,-0.2 108,-0.2 -0.997 30.3 160.8-122.2 126.9 12.7 -34.9 -2.5 9 9 A M E - b 0 116A 8 106,-2.8 108,-3.2 -2,-0.4 6,-0.2 -0.982 32.6-122.2-147.0 155.6 9.1 -34.7 -1.4 10 10 A D E > - b 0 117A 1 4,-1.4 3,-2.4 -2,-0.3 108,-0.2 -0.195 53.0 -76.9 -86.0-173.0 6.9 -35.5 1.6 11 11 A E T 3 S+ 0 0 127 108,-1.7 109,-0.1 106,-0.7 107,-0.1 0.600 134.2 45.2 -66.5 -14.0 3.8 -37.7 1.6 12 12 A N T 3 S- 0 0 89 107,-0.3 -1,-0.3 2,-0.1 108,-0.1 0.087 122.4-103.6-113.0 21.7 1.7 -35.0 -0.0 13 13 A R < + 0 0 48 -3,-2.4 114,-3.4 1,-0.2 -2,-0.1 0.506 62.5 164.7 71.4 8.0 4.3 -34.2 -2.6 14 14 A V E +H 126 0B 4 112,-0.2 -4,-1.4 1,-0.2 112,-0.3 -0.301 12.4 170.2 -49.9 129.9 5.4 -31.0 -0.9 15 15 A I E + 0 0 21 110,-3.0 2,-0.3 1,-0.3 111,-0.2 0.450 59.7 13.5-119.6 -3.9 8.8 -29.8 -2.2 16 16 A G E -H 125 0B 4 109,-1.2 108,-2.7 5,-0.1 109,-1.5 -0.993 45.0-155.1-167.4 158.0 9.0 -26.4 -0.6 17 17 A K S S- 0 0 68 3,-2.2 106,-0.1 -2,-0.3 105,-0.0 -0.931 90.3 -22.8-140.3 110.0 7.7 -23.9 1.9 18 18 A D S S- 0 0 26 -2,-0.4 3,-0.1 1,-0.2 -1,-0.0 0.927 129.6 -47.7 51.5 51.1 8.3 -20.2 1.1 19 19 A N S S+ 0 0 62 1,-0.2 2,-0.3 32,-0.0 -1,-0.2 0.960 122.3 95.7 55.5 58.5 11.2 -21.2 -1.2 20 20 A N S S- 0 0 60 31,-0.0 -3,-2.2 0, 0.0 -1,-0.2 -0.974 81.6 -98.4-165.5 154.1 12.8 -23.5 1.3 21 21 A L - 0 0 79 -2,-0.3 -5,-0.1 -5,-0.2 -6,-0.0 -0.726 25.8-148.2 -78.1 131.7 13.1 -27.2 2.2 22 22 A P S S+ 0 0 34 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.623 80.9 51.6 -74.3 -12.7 10.7 -27.8 5.2 23 23 A W S S- 0 0 12 98,-0.1 2,-0.4 2,-0.0 -2,-0.1 -0.758 71.0-141.9-121.7 165.9 13.1 -30.5 6.4 24 24 A R + 0 0 120 -2,-0.3 127,-0.2 124,-0.0 398,-0.0 -0.929 32.5 153.9-131.6 106.4 16.9 -30.7 7.1 25 25 A L >> - 0 0 4 -2,-0.4 4,-1.8 124,-0.1 3,-0.5 -0.761 15.6-179.4-134.5 83.1 18.4 -34.1 6.1 26 26 A P H 3> S+ 0 0 62 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.860 84.4 58.5 -56.1 -37.3 22.1 -33.7 5.3 27 27 A S H 3> S+ 0 0 31 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.893 104.2 51.9 -58.3 -43.3 22.3 -37.4 4.5 28 28 A E H <> S+ 0 0 5 -3,-0.5 4,-2.3 1,-0.2 3,-0.5 0.959 108.9 49.5 -55.9 -52.1 19.7 -36.9 1.7 29 29 A L H X S+ 0 0 90 -4,-1.8 4,-2.4 1,-0.3 -1,-0.2 0.827 108.0 54.3 -59.7 -29.6 21.7 -34.0 0.3 30 30 A Q H X S+ 0 0 112 -4,-1.9 4,-2.5 -5,-0.2 -1,-0.3 0.847 106.2 52.3 -73.8 -31.5 24.8 -36.1 0.3 31 31 A Y H X S+ 0 0 21 -4,-1.9 4,-2.8 -3,-0.5 -2,-0.2 0.940 109.8 48.7 -61.5 -49.5 22.9 -38.7 -1.7 32 32 A V H X S+ 0 0 11 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.932 111.6 50.4 -52.9 -48.6 21.9 -36.0 -4.2 33 33 A K H X S+ 0 0 115 -4,-2.4 4,-0.6 1,-0.2 -2,-0.2 0.928 113.2 44.1 -60.4 -47.1 25.6 -35.0 -4.3 34 34 A K H >< S+ 0 0 135 -4,-2.5 3,-0.6 1,-0.2 -1,-0.2 0.908 115.7 48.7 -60.9 -43.0 26.8 -38.5 -4.9 35 35 A T H 3< S+ 0 0 26 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.826 114.1 41.7 -71.6 -35.8 24.1 -39.2 -7.5 36 36 A T H >< S+ 0 0 1 -4,-2.3 3,-2.2 -5,-0.2 -1,-0.2 0.374 80.5 136.5 -96.1 1.7 24.5 -36.1 -9.7 37 37 A M T << S+ 0 0 120 -3,-0.6 21,-0.1 -4,-0.6 20,-0.1 -0.288 76.2 12.1 -55.5 125.7 28.3 -36.0 -9.7 38 38 A G T 3 S+ 0 0 55 19,-1.0 -1,-0.3 1,-0.2 20,-0.1 0.450 113.6 97.6 84.5 2.3 29.7 -35.3 -13.2 39 39 A H S < S- 0 0 30 -3,-2.2 -1,-0.2 18,-0.2 20,-0.2 -0.920 78.6 -97.8-128.9 148.0 26.3 -34.3 -14.5 40 40 A P - 0 0 1 0, 0.0 54,-2.9 0, 0.0 2,-0.5 -0.320 25.8-144.5 -62.5 140.4 24.4 -31.0 -15.0 41 41 A L E -cd 60 94A 1 18,-2.6 20,-2.7 52,-0.2 2,-0.6 -0.938 13.7-157.8-100.4 123.9 21.9 -29.8 -12.5 42 42 A I E +cd 61 95A 0 52,-3.9 54,-4.1 -2,-0.5 55,-0.6 -0.907 23.7 159.3-107.8 122.5 18.9 -28.0 -14.1 43 43 A M E -cd 62 97A 0 18,-2.3 20,-2.7 -2,-0.6 55,-0.2 -0.990 38.9-115.5-144.8 147.4 17.0 -25.6 -11.9 44 44 A G E > -c 63 0A 7 53,-1.9 4,-2.7 -2,-0.3 20,-0.2 -0.358 40.8-105.8 -70.7 160.4 14.7 -22.6 -12.1 45 45 A R H > S+ 0 0 73 18,-1.0 4,-2.6 1,-0.2 5,-0.2 0.898 119.9 50.1 -53.4 -48.3 15.9 -19.3 -10.7 46 46 A K H > S+ 0 0 86 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.878 110.2 50.1 -63.1 -39.8 13.8 -19.5 -7.5 47 47 A N H > S+ 0 0 42 50,-0.2 4,-1.8 1,-0.2 3,-0.2 0.960 112.2 50.0 -59.8 -47.6 15.1 -23.0 -6.8 48 48 A Y H X S+ 0 0 17 -4,-2.7 4,-2.2 1,-0.2 5,-0.3 0.872 110.8 46.3 -59.1 -44.7 18.6 -21.6 -7.3 49 49 A E H < S+ 0 0 100 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.785 110.3 54.5 -70.4 -28.0 18.1 -18.6 -5.0 50 50 A A H < S+ 0 0 39 -4,-1.8 -1,-0.2 -3,-0.2 -2,-0.2 0.820 109.0 48.6 -73.4 -32.3 16.5 -20.9 -2.3 51 51 A I H < S- 0 0 40 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.863 102.4-146.1 -73.8 -40.5 19.6 -23.1 -2.5 52 52 A G < + 0 0 57 -4,-2.2 -3,-0.1 -5,-0.2 -4,-0.1 0.120 56.0 21.2 106.8 -22.2 21.9 -20.0 -2.2 53 53 A R S S- 0 0 145 -5,-0.3 2,-0.1 20,-0.0 20,-0.1 -0.985 91.5 -66.4-170.2 159.9 25.0 -20.6 -4.3 54 54 A P - 0 0 48 0, 0.0 20,-0.1 0, 0.0 5,-0.0 -0.426 49.7-128.7 -58.7 129.8 26.6 -22.6 -7.2 55 55 A L > - 0 0 33 -2,-0.1 3,-0.5 1,-0.1 -14,-0.1 -0.772 32.4-124.6 -84.8 116.8 26.8 -26.3 -6.1 56 56 A P T 3 S+ 0 0 103 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.033 85.8 31.1 -65.5 161.7 30.4 -27.3 -6.8 57 57 A G T 3 S+ 0 0 63 1,-0.2 -19,-1.0 -20,-0.1 2,-0.3 0.620 108.8 93.5 69.9 17.6 31.6 -30.2 -9.0 58 58 A R S < S- 0 0 38 -3,-0.5 2,-1.1 -21,-0.1 -1,-0.2 -0.994 82.5-116.7-150.6 136.5 28.6 -29.6 -11.1 59 59 A R - 0 0 70 -2,-0.3 -18,-2.6 -20,-0.2 2,-0.7 -0.662 36.4-158.3 -74.8 102.3 27.3 -27.8 -14.2 60 60 A N E -c 41 0A 6 -2,-1.1 15,-2.5 13,-0.3 2,-0.5 -0.745 11.6-175.5 -86.2 115.8 24.8 -25.5 -12.6 61 61 A I E -ce 42 75A 0 -20,-2.7 -18,-2.3 -2,-0.7 2,-0.5 -0.941 9.6-155.3-119.4 120.3 22.3 -24.4 -15.3 62 62 A I E -ce 43 76A 0 13,-3.7 15,-3.4 -2,-0.5 2,-0.7 -0.777 3.2-152.1 -99.3 126.8 19.6 -21.8 -14.4 63 63 A V E +ce 44 77A 13 -20,-2.7 -18,-1.0 -2,-0.5 2,-0.3 -0.851 33.6 142.7-100.4 108.6 16.4 -21.7 -16.4 64 64 A T - 0 0 19 13,-2.0 5,-0.1 -2,-0.7 -2,-0.0 -0.995 53.1-136.5-140.6 149.0 14.7 -18.2 -16.5 65 65 A R S S+ 0 0 234 -2,-0.3 2,-0.6 2,-0.0 13,-0.1 0.729 79.9 105.6 -67.3 -24.7 12.8 -16.2 -19.1 66 66 A N > - 0 0 67 1,-0.2 3,-1.0 2,-0.1 -2,-0.1 -0.472 54.9-167.5 -65.4 107.6 14.9 -13.2 -17.9 67 67 A E T 3 S+ 0 0 127 -2,-0.6 -1,-0.2 1,-0.2 9,-0.0 0.554 85.6 52.6 -75.9 -10.2 17.5 -12.6 -20.7 68 68 A G T 3 S+ 0 0 54 2,-0.0 2,-0.4 0, 0.0 -1,-0.2 0.487 80.6 118.9 -99.3 -5.1 19.6 -10.2 -18.5 69 69 A Y < + 0 0 32 -3,-1.0 2,-0.4 -5,-0.1 -5,-0.1 -0.472 34.2 159.8 -68.0 115.4 19.9 -12.7 -15.7 70 70 A H - 0 0 149 -2,-0.4 2,-0.4 5,-0.0 5,-0.1 -0.997 15.0-179.7-136.7 132.4 23.5 -13.6 -15.1 71 71 A V > - 0 0 32 -2,-0.4 3,-1.1 3,-0.1 -9,-0.1 -0.995 35.3-105.3-127.3 144.1 25.1 -15.2 -12.0 72 72 A E T 3 S+ 0 0 187 -2,-0.4 3,-0.1 1,-0.2 -2,-0.0 -0.329 102.0 18.4 -65.6 141.0 28.8 -16.0 -11.6 73 73 A G T 3 S+ 0 0 66 1,-0.3 -13,-0.3 -20,-0.1 2,-0.3 0.721 112.1 91.5 73.2 21.4 29.8 -19.7 -11.7 74 74 A C < - 0 0 25 -3,-1.1 2,-0.4 -15,-0.1 -1,-0.3 -0.944 67.3-132.8-138.7 161.5 26.5 -20.6 -13.4 75 75 A E E -e 61 0A 62 -15,-2.5 -13,-3.7 -2,-0.3 2,-0.5 -0.917 20.8-146.9-109.2 146.8 25.1 -21.0 -16.9 76 76 A V E -e 62 0A 23 -2,-0.4 2,-0.4 -15,-0.2 -13,-0.2 -0.954 13.7-175.5-115.3 131.1 21.7 -19.5 -17.8 77 77 A A E -e 63 0A 0 -15,-3.4 -13,-2.0 -2,-0.5 3,-0.1 -0.948 14.3-160.4-122.3 147.2 19.2 -21.0 -20.2 78 78 A H S S+ 0 0 39 -2,-0.4 2,-0.3 -15,-0.2 -15,-0.1 0.415 71.3 11.6-108.8 1.5 16.0 -19.3 -21.3 79 79 A S S > S- 0 0 40 1,-0.1 4,-1.6 -14,-0.0 5,-0.1 -0.973 78.2 -99.7-163.6 170.3 14.0 -22.3 -22.6 80 80 A V H > S+ 0 0 31 -2,-0.3 4,-2.5 2,-0.2 5,-0.2 0.949 121.6 55.3 -65.1 -44.6 14.0 -26.1 -22.8 81 81 A E H > S+ 0 0 157 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.900 106.7 51.6 -52.5 -43.2 15.5 -26.0 -26.3 82 82 A E H > S+ 0 0 57 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.883 109.0 50.0 -63.4 -40.3 18.4 -23.9 -25.0 83 83 A V H X S+ 0 0 0 -4,-1.6 4,-2.7 -3,-0.2 -2,-0.2 0.952 109.3 50.3 -62.8 -50.7 19.1 -26.4 -22.2 84 84 A F H < S+ 0 0 47 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.865 112.3 48.6 -56.6 -36.7 19.1 -29.4 -24.6 85 85 A E H >< S+ 0 0 104 -4,-2.0 3,-1.4 -5,-0.2 -1,-0.2 0.929 111.4 48.3 -70.4 -44.6 21.5 -27.5 -26.9 86 86 A L H 3< S+ 0 0 48 -4,-2.4 3,-0.3 1,-0.3 -2,-0.2 0.857 118.3 42.0 -59.6 -36.2 23.8 -26.6 -23.9 87 87 A C T >< S+ 0 0 0 -4,-2.7 3,-2.8 1,-0.2 -1,-0.3 0.145 76.3 127.5 -99.0 20.7 23.7 -30.2 -22.8 88 88 A K T < S+ 0 0 118 -3,-1.4 -1,-0.2 1,-0.3 -2,-0.1 0.796 79.8 38.2 -48.1 -38.1 24.1 -31.6 -26.3 89 89 A N T 3 S+ 0 0 154 -3,-0.3 -1,-0.3 -4,-0.2 2,-0.3 0.295 91.4 120.8 -96.8 9.7 27.0 -33.8 -25.3 90 90 A E < - 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