==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 24-SEP-12 4H96 . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CANDIDA ALBICANS; . AUTHOR J.L.PAULSEN,A.C.ANDERSON . 378 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21538.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 255 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 17.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 57 15.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.6 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 . 49 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 61 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 2 0 1 3 2 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 5 3 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 PARALLEL BRIDGES PER LADDER . 4 5 2 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 1 1 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 4 A P 0 0 92 0, 0.0 2,-0.4 0, 0.0 104,-0.2 0.000 360.0 360.0 360.0 137.7 -29.5 8.7 -7.2 2 5 A N E -a 105 0A 87 102,-1.2 104,-3.4 122,-0.0 2,-0.6 -0.590 360.0-149.8 -76.1 121.9 -29.4 12.0 -5.2 3 6 A V E +ab 106 124A 5 120,-0.7 122,-1.8 -2,-0.4 123,-1.0 -0.834 24.2 170.1 -96.9 122.0 -26.4 14.2 -6.3 4 7 A A E -ab 107 126A 2 102,-2.8 104,-1.9 -2,-0.6 2,-0.5 -0.941 29.1-133.0-132.9 152.6 -25.1 16.4 -3.5 5 8 A I E -ab 108 127A 0 121,-2.0 123,-3.4 -2,-0.3 2,-0.5 -0.926 17.5-168.0-109.5 120.3 -22.1 18.7 -3.0 6 9 A I E + b 0 128A 4 102,-1.9 2,-0.3 -2,-0.5 123,-0.2 -0.934 21.1 153.4-109.3 126.0 -20.1 18.4 0.3 7 10 A V E - b 0 129A 7 121,-1.1 123,-3.0 -2,-0.5 2,-0.5 -0.994 37.8-139.8-151.3 149.1 -17.5 21.2 1.0 8 11 A A E + b 0 130A 15 -2,-0.3 2,-0.3 121,-0.2 123,-0.2 -0.969 33.2 174.0-114.1 117.5 -15.7 23.0 3.9 9 12 A A E - b 0 131A 0 121,-1.8 123,-3.3 -2,-0.5 2,-0.6 -0.932 29.9-129.0-129.5 147.9 -15.4 26.7 3.4 10 13 A L E >> -Cb 15 132A 9 5,-1.6 4,-1.6 -2,-0.3 5,-1.2 -0.848 48.1 -89.5 -98.1 120.2 -14.2 29.7 5.5 11 14 A K T 45S+ 0 0 69 121,-2.6 123,-0.3 -2,-0.6 -1,-0.0 -0.355 91.0 7.2 -71.5 151.3 -16.6 32.7 5.7 12 15 A P T 45S+ 0 0 112 0, 0.0 -1,-0.2 0, 0.0 121,-0.0 -0.992 132.2 38.1 -95.8 -5.9 -17.1 35.1 4.2 13 16 A A T 45S- 0 0 58 -3,-0.2 133,-0.4 1,-0.0 -2,-0.2 0.585 94.6-132.1 -78.9 -11.8 -14.9 34.6 1.1 14 17 A L T <5 + 0 0 24 -4,-1.6 132,-1.9 1,-0.1 -3,-0.2 0.889 37.9 180.0 58.9 45.8 -15.6 30.9 1.0 15 18 A G E < +CD 10 145A 2 -5,-1.2 -5,-1.6 130,-0.2 130,-0.2 -0.396 18.5 172.6 -74.0 153.2 -12.0 29.9 0.6 16 19 A I E + 0 0 24 128,-1.6 2,-0.3 1,-0.4 8,-0.2 0.601 55.0 13.1-132.3 -32.2 -11.0 26.2 0.4 17 20 A G E - D 0 144A 9 127,-0.7 127,-1.6 5,-0.2 126,-1.2 -0.974 46.0-149.5-151.6 162.3 -7.3 25.8 -0.4 18 21 A Y B > S-M 21 0B 88 3,-3.3 3,-1.4 -2,-0.3 124,-0.1 -0.984 83.4 -9.2-139.0 126.5 -3.8 27.4 -0.6 19 22 A K T 3 S- 0 0 169 -2,-0.4 3,-0.1 1,-0.2 -1,-0.1 0.778 131.6 -49.9 57.6 32.8 -1.1 26.4 -3.0 20 23 A G T 3 S+ 0 0 66 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.263 124.2 75.4 96.7 -10.4 -3.0 23.3 -4.2 21 24 A K B < S-M 18 0B 146 -3,-1.4 -3,-3.3 37,-0.0 -1,-0.2 -0.882 87.8 -84.4-134.2 164.0 -3.8 21.9 -0.7 22 25 A M - 0 0 123 -2,-0.3 -5,-0.2 -5,-0.2 -6,-0.0 -0.427 26.1-150.8 -68.4 133.3 -6.1 22.5 2.3 23 26 A P S S+ 0 0 45 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.247 76.3 52.7 -92.2 15.4 -4.9 25.2 4.8 24 27 A W - 0 0 18 -8,-0.2 2,-0.4 2,-0.0 -2,-0.1 -0.995 59.8-156.2-146.1 149.8 -6.6 23.5 7.8 25 28 A R - 0 0 174 -2,-0.3 2,-0.6 4,-0.0 0, 0.0 -0.862 17.1-179.0-127.8 96.1 -6.8 20.1 9.4 26 29 A L > - 0 0 8 -2,-0.4 4,-1.4 1,-0.1 5,-0.1 -0.868 12.8-162.2-101.8 117.9 -10.0 19.6 11.4 27 30 A R H > S+ 0 0 156 -2,-0.6 4,-1.2 1,-0.2 -1,-0.1 0.872 89.1 43.9 -68.4 -42.8 -10.3 16.2 13.1 28 31 A K H > S+ 0 0 78 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.727 110.0 57.5 -76.4 -23.4 -14.0 16.1 13.8 29 32 A E H > S+ 0 0 20 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.842 104.4 51.0 -75.2 -36.1 -14.8 17.4 10.3 30 33 A I H X S+ 0 0 88 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.865 108.6 52.6 -66.4 -38.1 -13.0 14.5 8.6 31 34 A R H X S+ 0 0 139 -4,-1.2 4,-1.4 2,-0.2 -2,-0.2 0.862 110.5 47.6 -64.3 -38.2 -15.0 12.1 10.9 32 35 A Y H X S+ 0 0 7 -4,-1.4 4,-2.0 2,-0.2 5,-0.3 0.874 110.3 52.9 -66.6 -40.6 -18.2 13.9 9.6 33 36 A F H X S+ 0 0 49 -4,-2.1 4,-1.1 1,-0.2 -2,-0.2 0.859 110.7 46.5 -62.7 -39.0 -16.9 13.6 6.0 34 37 A K H < S+ 0 0 108 -4,-2.0 4,-0.2 2,-0.1 -1,-0.2 0.813 113.6 48.0 -75.4 -32.7 -16.4 9.8 6.4 35 38 A D H >X S+ 0 0 71 -4,-1.4 4,-2.2 2,-0.1 3,-0.6 0.907 111.8 44.9 -77.1 -45.3 -19.7 9.1 8.0 36 39 A V H 3< S+ 0 0 0 -4,-2.0 -2,-0.1 1,-0.2 -3,-0.1 0.896 112.3 50.3 -68.8 -42.7 -22.1 11.0 5.7 37 40 A T T 3< S+ 0 0 0 -4,-1.1 -1,-0.2 -5,-0.3 10,-0.2 0.500 119.0 38.6 -76.7 -4.1 -20.6 9.8 2.4 38 41 A T T <4 S+ 0 0 34 -3,-0.6 9,-0.4 -4,-0.2 -2,-0.2 0.751 86.9 101.1-112.6 -40.7 -20.7 6.1 3.5 39 42 A R < - 0 0 63 -4,-2.2 2,-0.4 -5,-0.1 7,-0.0 -0.237 50.5-169.9 -58.3 130.4 -24.0 5.6 5.4 40 43 A T - 0 0 47 1,-0.1 4,-0.1 5,-0.1 -1,-0.0 -0.966 22.9-164.9-126.2 141.2 -26.7 4.0 3.4 41 44 A T S S+ 0 0 89 -2,-0.4 -1,-0.1 2,-0.1 -2,-0.0 0.820 73.8 71.6 -89.8 -37.7 -30.4 3.5 4.2 42 45 A K S > S- 0 0 132 1,-0.1 3,-0.8 2,-0.0 62,-0.1 -0.525 91.5-103.5 -81.0 146.7 -31.2 0.8 1.6 43 46 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.338 96.7 6.5 -68.7 153.3 -29.9 -2.8 1.9 44 47 A N T 3 S+ 0 0 140 1,-0.2 2,-0.3 -4,-0.1 -2,-0.0 0.781 102.3 121.7 39.7 44.0 -26.9 -4.0 -0.2 45 48 A T < - 0 0 30 -3,-0.8 2,-0.3 58,-0.0 -1,-0.2 -0.932 43.2-160.3-129.7 154.3 -26.2 -0.5 -1.6 46 49 A R E -e 103 0A 74 56,-0.7 58,-0.9 -2,-0.3 2,-0.2 -0.973 18.1-119.5-135.5 149.8 -23.3 1.9 -1.6 47 50 A N E - 0 0 0 21,-0.4 23,-2.0 -9,-0.4 2,-0.3 -0.562 24.1-137.0 -87.1 151.1 -22.7 5.6 -2.1 48 51 A A E -ef 106 70A 2 57,-2.9 59,-2.9 21,-0.2 2,-0.5 -0.840 7.1-154.1-110.6 145.4 -20.5 7.1 -4.8 49 52 A V E -ef 107 71A 0 21,-3.5 23,-3.1 -2,-0.3 2,-0.5 -0.977 5.3-159.3-121.1 123.7 -18.0 10.0 -4.7 50 53 A I E +ef 108 72A 3 57,-3.4 59,-1.9 -2,-0.5 60,-0.5 -0.889 21.2 166.1-104.0 126.7 -17.1 12.1 -7.7 51 54 A M E - f 0 73A 0 21,-3.2 23,-2.7 -2,-0.5 60,-0.2 -0.861 32.8-103.0-134.0 166.4 -13.8 14.1 -7.6 52 55 A G E > - f 0 74A 6 58,-0.8 4,-1.5 -2,-0.3 23,-0.1 -0.271 34.3-109.1 -81.3 173.8 -11.4 16.0 -9.9 53 56 A R H > S+ 0 0 112 21,-0.5 4,-1.3 2,-0.2 5,-0.1 0.859 118.1 49.7 -72.1 -37.7 -8.1 14.7 -11.2 54 57 A K H > S+ 0 0 142 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.788 109.2 51.9 -73.1 -30.2 -6.0 17.1 -9.0 55 58 A T H > S+ 0 0 28 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.888 106.5 53.9 -71.2 -41.5 -7.9 16.1 -5.9 56 59 A W H < S+ 0 0 34 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.850 110.4 47.2 -59.5 -38.1 -7.3 12.4 -6.6 57 60 A E H < S+ 0 0 113 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.793 110.2 51.9 -75.2 -31.0 -3.5 13.1 -6.8 58 61 A S H < S+ 0 0 54 -4,-1.2 -2,-0.2 -5,-0.1 -1,-0.2 0.770 91.6 90.0 -76.6 -28.6 -3.5 15.1 -3.6 59 62 A I S < S- 0 0 34 -4,-1.8 5,-0.1 1,-0.1 -4,-0.0 -0.571 103.5 -81.9 -69.6 128.9 -5.2 12.3 -1.7 60 63 A P - 0 0 80 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.037 35.1-137.1 -33.6 127.4 -2.6 9.9 -0.1 61 64 A Q S S+ 0 0 131 1,-0.2 3,-0.3 2,-0.2 -2,-0.1 0.678 102.7 45.0 -70.2 -20.9 -1.4 7.4 -2.7 62 65 A K S S+ 0 0 179 1,-0.2 -1,-0.2 0, 0.0 -3,-0.0 0.660 110.8 53.8 -93.5 -21.0 -1.6 4.4 -0.3 63 66 A F S S+ 0 0 164 -3,-0.3 -2,-0.2 3,-0.0 -1,-0.2 -0.044 90.9 138.6-103.7 29.5 -5.1 5.4 1.1 64 67 A R + 0 0 82 -3,-0.3 2,-0.2 2,-0.1 -8,-0.0 -0.980 43.0 39.3-127.0 142.5 -6.7 5.6 -2.3 65 68 A P S S- 0 0 33 0, 0.0 22,-0.1 0, 0.0 5,-0.1 0.571 95.9-109.8 -74.2 167.9 -9.4 4.7 -3.4 66 69 A L > - 0 0 25 -2,-0.2 3,-1.2 20,-0.1 5,-0.1 -0.517 39.2-114.8 -68.1 124.0 -11.6 5.7 -0.5 67 70 A P T 3 S+ 0 0 63 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.189 91.3 12.5 -63.1 150.3 -12.9 2.5 1.2 68 71 A D T 3 S+ 0 0 48 1,-0.1 -21,-0.4 -22,-0.0 2,-0.3 0.453 113.7 92.2 64.8 3.6 -16.6 1.5 1.2 69 72 A R S < S- 0 0 11 -3,-1.2 2,-0.7 -23,-0.1 -21,-0.2 -0.960 80.6-117.3-131.6 145.4 -17.2 4.2 -1.5 70 73 A L E -f 48 0A 2 -23,-2.0 -21,-3.5 -2,-0.3 2,-0.6 -0.726 32.2-148.6 -82.8 111.6 -17.3 4.2 -5.3 71 74 A N E -fg 49 87A 1 15,-1.9 17,-2.0 -2,-0.7 2,-0.5 -0.733 16.2-176.0 -89.8 116.4 -14.5 6.6 -6.4 72 75 A I E -fg 50 88A 6 -23,-3.1 -21,-3.2 -2,-0.6 2,-0.5 -0.956 6.9-162.0-115.1 124.0 -15.2 8.5 -9.7 73 76 A I E -fg 51 89A 2 15,-1.9 17,-1.9 -2,-0.5 2,-0.5 -0.918 12.3-140.1-109.3 124.7 -12.4 10.7 -11.2 74 77 A L E +fg 52 90A 22 -23,-2.7 -21,-0.5 -2,-0.5 2,-0.3 -0.728 34.7 153.1 -86.6 124.1 -13.4 13.3 -13.8 75 78 A S - 0 0 9 15,-2.1 -2,-0.0 -2,-0.5 17,-0.0 -0.971 40.1-154.0-151.9 135.5 -10.9 13.7 -16.7 76 79 A R S S+ 0 0 199 -2,-0.3 15,-0.1 1,-0.2 -1,-0.1 0.655 99.3 57.3 -79.9 -17.8 -11.3 14.9 -20.3 77 80 A S S S+ 0 0 98 2,-0.1 2,-0.2 14,-0.0 -1,-0.2 0.862 97.8 68.8 -79.1 -40.1 -8.2 12.8 -21.3 78 81 A Y S S- 0 0 117 12,-0.2 -3,-0.2 1,-0.1 2,-0.1 -0.563 80.3-127.7 -84.9 145.5 -9.6 9.5 -20.1 79 82 A E - 0 0 145 -2,-0.2 2,-1.6 1,-0.1 10,-0.1 -0.295 41.7 -79.7 -81.5 170.0 -12.6 7.7 -21.7 80 83 A N S S+ 0 0 63 10,-0.1 2,-0.3 -2,-0.1 10,-0.2 -0.579 80.0 144.6 -72.5 89.1 -15.7 6.4 -20.0 81 84 A E E -H 89 0A 82 8,-1.9 8,-1.5 -2,-1.6 2,-0.6 -0.918 50.6-133.8-134.1 154.0 -14.2 3.2 -18.6 82 85 A I E +H 88 0A 99 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.946 22.2 173.6-110.1 115.6 -14.3 0.9 -15.6 83 86 A I - 0 0 89 4,-1.2 2,-0.2 -2,-0.6 -1,-0.2 0.937 64.3 -22.1 -84.8 -55.6 -10.9 -0.1 -14.2 84 87 A D S S- 0 0 63 3,-1.7 -1,-0.2 0, 0.0 183,-0.0 -0.672 80.3 -74.4-139.8-165.0 -11.8 -1.9 -11.1 85 88 A D S S+ 0 0 74 -2,-0.2 3,-0.1 182,-0.2 183,-0.0 0.751 128.1 24.6 -70.6 -25.7 -14.7 -2.3 -8.5 86 89 A N S S+ 0 0 30 1,-0.1 -15,-1.9 -16,-0.1 2,-0.5 0.723 111.1 69.1-110.9 -31.8 -13.9 1.0 -6.8 87 90 A I E +g 71 0A 25 -17,-0.1 -3,-1.7 -22,-0.1 -4,-1.2 -0.839 52.7 168.4-102.4 122.8 -12.1 3.2 -9.4 88 91 A I E -gH 72 82A 6 -17,-2.0 -15,-1.9 -2,-0.5 2,-0.5 -0.994 20.4-150.8-134.0 126.3 -14.0 4.5 -12.5 89 92 A H E +gH 73 81A 26 -8,-1.5 -8,-1.9 -2,-0.4 2,-0.3 -0.837 23.9 169.5 -97.4 131.3 -12.8 7.2 -15.0 90 93 A A E -g 74 0A 0 -17,-1.9 -15,-2.1 -2,-0.5 -12,-0.2 -0.972 37.4-142.8-141.2 153.7 -15.4 9.4 -16.7 91 94 A S S S+ 0 0 61 -2,-0.3 2,-0.3 -17,-0.2 -1,-0.1 0.865 87.1 11.7 -81.7 -41.0 -15.5 12.5 -18.9 92 95 A S > - 0 0 43 -18,-0.1 4,-1.2 1,-0.1 -1,-0.2 -0.907 69.1-119.2-136.4 163.2 -18.7 14.0 -17.4 93 96 A I H > S+ 0 0 8 -2,-0.3 4,-0.9 1,-0.2 -1,-0.1 0.739 112.8 58.2 -73.3 -25.1 -21.0 13.5 -14.4 94 97 A E H > S+ 0 0 96 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.815 108.3 45.7 -72.4 -32.7 -24.0 12.7 -16.8 95 98 A S H > S+ 0 0 36 1,-0.2 4,-1.2 2,-0.2 -2,-0.2 0.767 107.2 58.0 -80.5 -29.0 -22.1 9.8 -18.4 96 99 A S H X S+ 0 0 3 -4,-1.2 4,-1.1 1,-0.2 -2,-0.2 0.768 102.8 53.8 -73.2 -28.1 -20.9 8.4 -15.0 97 100 A L H < S+ 0 0 48 -4,-0.9 -1,-0.2 2,-0.2 -2,-0.2 0.828 109.4 47.3 -74.6 -34.9 -24.5 8.0 -13.7 98 101 A N H < S+ 0 0 149 -4,-0.7 -2,-0.2 1,-0.2 -1,-0.2 0.779 108.9 55.6 -75.3 -29.3 -25.6 6.0 -16.8 99 102 A L H < S+ 0 0 70 -4,-1.2 2,-0.4 -18,-0.0 -2,-0.2 0.832 105.3 54.9 -74.1 -35.5 -22.5 3.7 -16.6 100 103 A V < - 0 0 36 -4,-1.1 2,-0.3 3,-0.0 3,-0.2 -0.814 68.0-161.7-107.2 142.0 -23.0 2.5 -13.0 101 104 A S + 0 0 93 -2,-0.4 -3,-0.0 1,-0.2 -2,-0.0 -0.788 61.7 32.8-117.8 162.4 -26.2 0.9 -11.5 102 105 A D S S+ 0 0 123 -2,-0.3 -56,-0.7 1,-0.2 2,-0.4 0.929 72.1 147.8 59.6 53.8 -27.5 0.4 -8.0 103 106 A V E - 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