==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 09-SEP-11 3TQ9 . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: COXIELLA BURNETII; . AUTHOR M.C.FRANKLIN,M.CASSIDY,B.HILLERICH,J.LOVE . 152 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8442.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 108 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 19.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 13.2 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 . 1 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.7 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 . 16 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 16.4 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 0 0 0 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 1 0 1 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 . 1 1 0 0 1 1 0 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 . 1 0 0 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 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 77 0, 0.0 2,-0.5 0, 0.0 91,-0.2 0.000 360.0 360.0 360.0 124.7 21.6 -13.0 5.7 2 2 A I E -a 92 0A 56 89,-1.9 91,-2.6 108,-0.0 2,-0.6 -0.852 360.0-145.6 -95.5 130.0 18.0 -11.8 6.4 3 3 A I E -a 93 0A 14 -2,-0.5 107,-2.8 105,-0.3 108,-2.1 -0.880 19.6-173.5-103.1 118.5 17.6 -8.0 6.1 4 4 A T E -ab 94 111A 0 89,-2.7 91,-3.5 -2,-0.6 2,-0.5 -0.931 15.3-154.7-118.9 129.5 15.1 -6.5 8.5 5 5 A L E -ab 95 112A 0 106,-2.4 108,-3.2 -2,-0.4 2,-0.5 -0.900 11.0-170.3 -97.8 128.8 13.7 -3.0 8.7 6 6 A I E + b 0 113A 0 89,-2.3 2,-0.3 -2,-0.5 108,-0.2 -0.989 17.9 159.7-117.5 124.7 12.6 -1.9 12.2 7 7 A A E - b 0 114A 2 106,-1.9 108,-2.7 -2,-0.5 2,-0.5 -0.997 34.5-146.3-145.7 145.6 10.7 1.4 12.3 8 8 A A E + b 0 115A 5 -2,-0.3 2,-0.3 106,-0.2 108,-0.2 -0.972 37.3 157.2-108.1 131.2 8.3 3.3 14.6 9 9 A M E - b 0 116A 2 106,-3.4 108,-3.2 -2,-0.5 6,-0.2 -0.981 34.9-123.6-151.7 154.6 5.8 5.5 12.6 10 10 A D E > - b 0 117A 2 4,-1.2 3,-2.0 -2,-0.3 108,-0.2 -0.186 52.3 -78.3 -89.7-171.2 2.4 7.1 12.9 11 11 A K T 3 S+ 0 0 128 108,-1.4 109,-0.1 106,-0.9 107,-0.1 0.664 134.5 48.8 -67.4 -17.1 -0.7 6.6 10.6 12 12 A N T 3 S- 0 0 84 107,-0.4 -1,-0.3 2,-0.1 108,-0.1 0.248 120.6-108.8 -99.4 10.5 0.9 9.0 8.0 13 13 A R < + 0 0 79 -3,-2.0 114,-3.0 1,-0.2 2,-0.3 0.642 61.4 162.6 69.0 20.9 4.3 7.1 8.2 14 14 A L E +H 126 0B 0 112,-0.2 -4,-1.2 1,-0.2 112,-0.2 -0.520 11.4 163.7 -70.6 131.0 5.9 10.0 10.0 15 15 A I E + 0 0 17 110,-1.9 2,-0.3 -2,-0.3 111,-0.2 0.605 55.7 20.3-119.1 -21.5 9.2 8.9 11.7 16 16 A G E -H 125 0B 6 109,-1.4 109,-1.1 5,-0.2 108,-1.0 -0.885 43.4-168.0-147.8 171.9 11.0 12.2 12.5 17 17 A R B > S-I 20 0C 100 3,-2.0 3,-2.4 -2,-0.3 106,-0.1 -0.830 82.1 -11.9-165.5 122.6 11.0 16.0 13.0 18 18 A N T 3 S- 0 0 118 1,-0.3 3,-0.1 -2,-0.2 105,-0.0 0.864 127.6 -58.0 48.7 39.7 14.0 18.4 13.2 19 19 A N T 3 S+ 0 0 56 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.649 124.5 90.6 62.4 21.8 16.2 15.3 13.5 20 20 A E B < S-I 17 0C 107 -3,-2.4 -3,-2.0 31,-0.0 -1,-0.3 -0.667 86.7 -89.3-121.7-176.6 14.4 14.0 16.6 21 21 A L - 0 0 40 -5,-0.2 -5,-0.2 -2,-0.2 -6,-0.1 -0.687 27.4-131.0 -89.2 152.5 11.4 11.7 17.1 22 22 A P S S+ 0 0 18 0, 0.0 2,-0.2 0, 0.0 100,-0.2 0.403 87.2 18.7 -82.7 3.8 8.0 13.3 17.1 23 23 A W - 0 0 31 98,-0.1 2,-0.3 2,-0.0 -2,-0.2 -0.819 67.9-126.3-147.3-176.5 7.1 11.4 20.3 24 24 A H + 0 0 135 -2,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.868 29.2 172.2-141.1 114.5 8.5 9.4 23.2 25 25 A L >> - 0 0 39 -2,-0.3 4,-1.6 1,-0.1 3,-1.4 -0.849 12.9-171.3-127.7 89.3 7.0 6.0 23.5 26 26 A P H 3> S+ 0 0 83 0, 0.0 4,-1.7 0, 0.0 5,-0.2 0.789 86.7 59.5 -55.4 -34.0 8.9 3.9 26.2 27 27 A A H 3> S+ 0 0 52 1,-0.2 4,-1.0 2,-0.2 5,-0.1 0.834 106.4 48.5 -61.1 -35.2 7.0 0.8 25.2 28 28 A D H <> S+ 0 0 2 -3,-1.4 4,-3.2 2,-0.2 -1,-0.2 0.887 108.1 53.1 -71.4 -39.6 8.4 1.1 21.7 29 29 A L H X S+ 0 0 32 -4,-1.6 4,-1.3 1,-0.2 -2,-0.2 0.847 109.6 47.4 -68.6 -34.7 12.0 1.7 22.9 30 30 A A H X S+ 0 0 64 -4,-1.7 4,-1.6 2,-0.2 -1,-0.2 0.753 112.9 50.6 -74.8 -27.7 12.0 -1.5 25.0 31 31 A H H X S+ 0 0 25 -4,-1.0 4,-2.2 -5,-0.2 -2,-0.2 0.947 110.7 48.6 -68.0 -52.9 10.5 -3.3 22.0 32 32 A F H X S+ 0 0 0 -4,-3.2 4,-1.5 1,-0.2 -2,-0.2 0.780 110.8 53.4 -52.0 -34.6 13.3 -1.9 19.8 33 33 A K H X S+ 0 0 91 -4,-1.3 4,-1.8 2,-0.2 -1,-0.2 0.943 109.7 42.9 -73.6 -51.1 15.9 -3.0 22.4 34 34 A S H < S+ 0 0 75 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.899 115.9 50.7 -61.4 -42.7 15.0 -6.7 22.8 35 35 A I H < S+ 0 0 34 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.871 119.5 35.1 -62.3 -38.0 14.6 -7.0 19.0 36 36 A T H >< S+ 0 0 0 -4,-1.5 3,-1.8 -5,-0.2 -2,-0.2 0.564 84.4 123.6 -98.8 -10.8 18.0 -5.4 18.3 37 37 A L T 3< S+ 0 0 71 -4,-1.8 21,-0.2 1,-0.2 20,-0.1 -0.307 84.3 4.0 -56.8 126.8 20.1 -6.7 21.2 38 38 A G T 3 S+ 0 0 68 19,-2.2 -1,-0.2 1,-0.3 20,-0.2 0.528 110.0 104.3 79.4 9.0 23.2 -8.6 20.1 39 39 A K S < S- 0 0 71 -3,-1.8 20,-1.0 18,-0.2 2,-0.4 -0.800 80.5 -93.9-120.4 157.8 22.8 -8.0 16.4 40 40 A P E -c 59 0A 7 0, 0.0 54,-2.5 0, 0.0 2,-0.5 -0.634 40.0-162.6 -66.9 121.7 24.3 -5.7 13.8 41 41 A I E -cd 60 94A 0 18,-2.5 20,-2.5 -2,-0.4 2,-0.5 -0.949 2.2-155.9-108.4 130.2 22.2 -2.5 13.5 42 42 A V E +cd 61 95A 0 52,-2.8 54,-2.7 -2,-0.5 55,-0.7 -0.920 22.1 164.0-108.1 126.4 22.7 -0.3 10.4 43 43 A M E -cd 62 97A 0 18,-2.5 20,-2.3 -2,-0.5 55,-0.3 -0.935 35.8-109.4-137.6 158.1 21.8 3.4 10.6 44 44 A G E > -c 63 0A 9 53,-1.8 4,-1.8 -2,-0.3 20,-0.2 -0.431 36.5-109.2 -79.3 165.1 22.4 6.6 8.7 45 45 A R H > S+ 0 0 74 18,-1.3 4,-2.0 1,-0.2 5,-0.2 0.876 119.0 53.4 -65.8 -38.1 24.7 9.3 10.1 46 46 A R H > S+ 0 0 148 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.920 108.1 50.6 -63.5 -41.8 21.8 11.6 10.8 47 47 A T H > S+ 0 0 20 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.875 107.7 54.2 -64.2 -34.7 20.1 8.9 12.8 48 48 A F H X S+ 0 0 17 -4,-1.8 4,-2.7 1,-0.2 5,-0.3 0.924 107.5 49.1 -63.7 -45.2 23.3 8.3 14.8 49 49 A D H < S+ 0 0 81 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.818 108.4 55.6 -60.0 -33.7 23.4 12.0 15.8 50 50 A S H < S+ 0 0 40 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.867 110.1 43.9 -67.0 -40.4 19.8 11.8 16.8 51 51 A I H < S- 0 0 27 -4,-1.7 -2,-0.2 -5,-0.1 -1,-0.2 0.936 98.2-149.0 -71.5 -48.6 20.5 8.9 19.2 52 52 A G < + 0 0 55 -4,-2.7 -3,-0.1 -5,-0.2 -4,-0.1 0.187 63.3 30.3 104.1 -13.6 23.6 10.7 20.5 53 53 A K S S- 0 0 144 -5,-0.3 20,-0.1 20,-0.0 -2,-0.0 -0.978 96.0 -73.2-165.9 158.9 25.7 7.6 21.3 54 54 A P - 0 0 45 0, 0.0 20,-0.1 0, 0.0 5,-0.0 -0.354 52.7-116.1 -57.0 136.9 26.4 4.0 20.4 55 55 A L > - 0 0 5 1,-0.1 3,-0.8 18,-0.0 5,-0.1 -0.674 39.8-113.2 -74.7 129.6 23.5 1.8 21.5 56 56 A P T 3 S+ 0 0 71 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.240 90.7 18.8 -68.1 153.0 25.0 -0.6 24.1 57 57 A H T 3 S+ 0 0 142 1,-0.2 -19,-2.2 -20,-0.1 2,-0.3 0.737 107.7 91.8 63.9 28.1 25.4 -4.3 23.5 58 58 A R S < S- 0 0 22 -3,-0.8 2,-1.0 -21,-0.2 -1,-0.2 -0.982 83.3-110.2-145.2 151.7 25.0 -4.0 19.7 59 59 A R E -c 40 0A 91 -20,-1.0 -18,-2.5 -2,-0.3 2,-0.5 -0.778 37.6-151.1 -83.3 105.9 27.3 -3.6 16.8 60 60 A N E -ce 41 74A 2 -2,-1.0 15,-2.7 13,-0.5 2,-0.5 -0.728 14.3-172.6 -82.5 122.8 26.6 -0.1 15.7 61 61 A I E -ce 42 75A 0 -20,-2.5 -18,-2.5 -2,-0.5 2,-0.4 -0.982 2.9-165.2-120.2 122.3 27.1 0.4 12.0 62 62 A V E -ce 43 76A 0 13,-3.3 15,-2.5 -2,-0.5 2,-0.6 -0.911 9.0-149.5-114.6 132.8 26.9 3.9 10.5 63 63 A I E +ce 44 77A 18 -20,-2.3 -18,-1.3 -2,-0.4 2,-0.3 -0.877 31.4 150.6-102.6 121.6 26.6 4.9 6.8 64 64 A T - 0 0 11 13,-2.0 -2,-0.0 -2,-0.6 -20,-0.0 -0.925 47.0-143.0-139.7 163.2 28.2 8.2 5.8 65 65 A Q S S+ 0 0 127 -2,-0.3 2,-0.7 14,-0.0 13,-0.1 0.484 74.6 106.3 -99.2 -8.9 29.7 9.8 2.7 66 66 A Q > - 0 0 93 1,-0.2 3,-0.7 2,-0.1 -2,-0.1 -0.604 53.4-167.4 -75.3 113.5 32.2 11.6 4.9 67 67 A K T 3 S+ 0 0 120 -2,-0.7 -1,-0.2 1,-0.2 11,-0.0 0.820 84.7 47.2 -76.9 -32.9 35.5 9.8 4.4 68 68 A N T 3 S+ 0 0 171 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 0.469 86.4 118.2 -82.0 -3.2 37.4 11.5 7.3 69 69 A L < - 0 0 46 -3,-0.7 2,-0.4 2,-0.0 -5,-0.1 -0.505 39.2-179.0 -75.3 127.0 34.5 10.9 9.7 70 70 A I - 0 0 134 -2,-0.3 2,-0.5 5,-0.0 5,-0.1 -0.995 7.4-168.5-122.4 130.4 35.3 8.7 12.7 71 71 A I > - 0 0 18 -2,-0.4 3,-1.1 3,-0.3 2,-0.2 -0.992 25.7-123.8-117.6 125.2 32.6 7.9 15.3 72 72 A E T 3 S+ 0 0 183 -2,-0.5 3,-0.1 1,-0.2 -2,-0.0 -0.511 93.1 16.1 -70.8 131.0 33.8 6.2 18.5 73 73 A G T 3 S+ 0 0 61 -2,-0.2 -13,-0.5 1,-0.2 2,-0.3 0.166 111.9 87.6 95.7 -14.4 32.1 2.9 19.2 74 74 A C E < S-e 60 0A 11 -3,-1.1 2,-0.4 -15,-0.1 -3,-0.3 -0.804 72.5-124.1-120.1 153.7 30.7 2.4 15.7 75 75 A D E -e 61 0A 64 -15,-2.7 -13,-3.3 -2,-0.3 2,-0.4 -0.842 28.8-145.3 -92.8 134.9 31.8 0.9 12.4 76 76 A I E +e 62 0A 34 -2,-0.4 2,-0.3 -15,-0.2 -13,-0.2 -0.860 18.6 179.2-102.6 133.1 31.7 3.3 9.4 77 77 A F E -e 63 0A 38 -15,-2.5 -13,-2.0 -2,-0.4 3,-0.1 -0.957 27.4-139.6-128.6 154.2 30.8 2.2 5.9 78 78 A Y S S+ 0 0 98 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.417 84.3 15.7 -98.5 2.3 30.5 4.4 2.9 79 79 A S S > S- 0 0 35 1,-0.1 4,-1.5 -14,-0.0 -1,-0.1 -0.956 73.8-115.7-159.8 160.1 27.4 2.8 1.3 80 80 A L H > S+ 0 0 1 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.850 118.1 57.6 -62.6 -33.9 24.7 0.5 2.5 81 81 A D H > S+ 0 0 76 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.870 103.2 50.0 -68.4 -38.7 26.1 -2.0 -0.1 82 82 A D H > S+ 0 0 85 2,-0.2 4,-1.4 3,-0.2 -1,-0.2 0.889 113.2 49.5 -62.8 -37.1 29.6 -2.0 1.5 83 83 A A H >X S+ 0 0 0 -4,-1.5 4,-1.3 2,-0.2 3,-0.7 0.978 112.9 43.4 -64.4 -57.2 27.9 -2.6 4.9 84 84 A L H 3< S+ 0 0 17 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.794 113.1 53.9 -59.9 -32.9 25.7 -5.5 3.7 85 85 A S H >< S+ 0 0 84 -4,-1.8 3,-0.7 -5,-0.2 -1,-0.3 0.809 109.1 48.4 -69.8 -32.5 28.6 -6.9 1.8 86 86 A A H << S+ 0 0 57 -4,-1.4 3,-0.3 -3,-0.7 -2,-0.2 0.668 110.1 52.1 -81.1 -20.0 30.7 -6.9 5.0 87 87 A L T >< S+ 0 0 1 -4,-1.3 3,-1.8 1,-0.2 -1,-0.2 0.069 71.9 122.6-102.6 22.3 28.0 -8.6 7.0 88 88 A T T < S+ 0 0 92 -3,-0.7 -1,-0.2 1,-0.3 -2,-0.1 0.865 74.0 49.8 -51.0 -44.8 27.6 -11.5 4.5 89 89 A K T 3 S+ 0 0 205 -3,-0.3 -1,-0.3 -4,-0.1 -2,-0.1 0.500 89.3 104.1 -79.7 -4.2 28.3 -14.1 7.2 90 90 A E < - 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