==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 02-JUN-11 3S9U . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR A.C.ANDERSON,J.M.BEIERLEIN . 330 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18064.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 228 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 15.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 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 . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 41 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 50 15.2 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+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 6 0 0 0 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 2 4 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 PARALLEL BRIDGES PER LADDER . 2 2 0 0 0 0 4 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 . 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 -2 A H 0 0 222 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -31.1 -10.2 16.8 -24.2 2 -1 A H - 0 0 59 1,-0.1 89,-0.1 2,-0.1 86,-0.1 -0.535 360.0-162.6 -82.9 150.6 -11.2 17.4 -20.6 3 0 A H + 0 0 169 -2,-0.2 -1,-0.1 84,-0.2 2,-0.1 0.622 57.4 91.2-111.8 -19.5 -12.6 20.8 -19.5 4 1 A M S S- 0 0 5 83,-0.1 2,-0.4 1,-0.1 91,-0.2 -0.417 82.9-106.0 -76.3 152.5 -12.2 20.8 -15.7 5 2 A R E -a 95 0A 106 89,-2.9 91,-2.6 -2,-0.1 2,-0.8 -0.698 30.9-145.3 -74.1 127.4 -9.1 22.1 -13.8 6 3 A V E -a 96 0A 0 -2,-0.4 107,-3.4 105,-0.3 108,-1.5 -0.874 24.6-180.0-100.2 106.9 -7.2 19.1 -12.5 7 4 A S E -ab 97 114A 0 89,-2.6 91,-3.4 -2,-0.8 2,-0.4 -0.873 20.5-142.4-109.3 139.6 -5.6 20.1 -9.2 8 5 A F E -ab 98 115A 0 106,-2.6 108,-3.0 -2,-0.4 2,-0.5 -0.833 9.8-164.7 -93.9 138.0 -3.5 17.9 -6.9 9 6 A M E + b 0 116A 4 89,-2.7 2,-0.3 -2,-0.4 108,-0.2 -0.981 29.2 146.6-121.0 115.3 -3.9 18.3 -3.1 10 7 A V E - b 0 117A 6 106,-2.4 108,-2.7 -2,-0.5 2,-0.4 -0.995 38.0-154.0-150.7 147.3 -1.0 16.8 -1.2 11 8 A A E + b 0 118A 18 -2,-0.3 2,-0.3 106,-0.2 108,-0.2 -0.999 29.2 166.8-121.6 127.3 1.2 17.1 1.9 12 9 A M E - b 0 119A 12 106,-2.7 108,-3.1 -2,-0.4 6,-0.2 -0.935 26.8-124.8-137.4 160.5 4.7 15.6 1.8 13 10 A D E > - b 0 120A 4 4,-1.6 3,-2.1 -2,-0.3 108,-0.2 -0.213 49.8 -75.9 -93.9-172.2 7.9 15.7 3.8 14 11 A E T 3 S+ 0 0 113 108,-1.7 109,-0.1 106,-0.6 107,-0.1 0.725 134.3 42.0 -58.1 -25.7 11.5 16.6 2.7 15 12 A N T 3 S- 0 0 98 107,-0.3 -1,-0.3 109,-0.1 108,-0.1 0.093 122.4-101.2-110.8 20.5 11.9 13.3 1.0 16 13 A R < + 0 0 47 -3,-2.1 114,-2.9 1,-0.2 2,-0.2 0.575 66.6 159.2 71.5 12.8 8.4 13.2 -0.7 17 14 A V E +P 129 0B 4 112,-0.2 -4,-1.6 1,-0.2 112,-0.3 -0.493 12.2 163.3 -66.2 131.2 7.0 10.8 1.9 18 15 A I E + 0 0 16 110,-2.9 2,-0.3 1,-0.3 111,-0.2 0.518 59.4 25.6-119.3 -17.2 3.2 11.0 2.1 19 16 A G E -P 128 0B 8 109,-1.5 108,-2.5 5,-0.2 109,-1.9 -0.993 46.2-169.3-153.0 151.8 2.4 7.8 4.0 20 17 A K B > S-Q 23 0C 86 3,-2.7 3,-1.1 -2,-0.3 106,-0.1 -0.969 81.2 -10.1-143.2 129.9 3.5 5.1 6.4 21 18 A D T 3 S- 0 0 130 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.869 128.0 -55.0 50.4 44.4 1.7 1.8 7.1 22 19 A N T 3 S+ 0 0 101 1,-0.2 -1,-0.3 0, 0.0 2,-0.3 0.750 125.3 80.9 62.9 29.9 -1.4 2.9 5.2 23 20 A N B < S-Q 20 0C 111 -3,-1.1 -3,-2.7 31,-0.0 -1,-0.2 -0.871 90.2 -77.7-147.1 176.0 -1.7 6.1 7.3 24 21 A L - 0 0 112 -2,-0.3 -5,-0.2 -5,-0.2 -6,-0.0 -0.654 29.8-143.8 -80.5 139.5 -0.3 9.6 7.6 25 22 A P S S+ 0 0 24 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.654 80.4 38.5 -76.6 -14.9 3.1 9.8 9.3 26 23 A W - 0 0 19 98,-0.1 2,-0.5 2,-0.0 -2,-0.1 -0.844 68.9-135.1-131.5 164.9 2.2 13.1 11.0 27 24 A R + 0 0 169 -2,-0.3 0, 0.0 124,-0.0 0, 0.0 -0.973 30.3 160.1-123.8 112.8 -0.7 14.9 12.8 28 25 A L > - 0 0 11 -2,-0.5 4,-2.0 124,-0.1 3,-0.4 -0.777 12.5-179.3-132.3 87.5 -1.2 18.5 11.8 29 26 A P H > S+ 0 0 35 0, 0.0 4,-1.7 0, 0.0 -1,-0.1 0.860 85.1 54.3 -56.2 -36.9 -4.7 19.7 12.6 30 27 A S H > S+ 0 0 30 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.873 107.1 50.8 -65.4 -37.0 -4.1 23.2 11.2 31 28 A E H > S+ 0 0 16 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.897 107.4 53.7 -65.8 -40.9 -2.9 21.7 7.9 32 29 A L H X S+ 0 0 84 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.874 105.5 54.4 -60.6 -37.3 -6.2 19.6 7.8 33 30 A Q H X S+ 0 0 106 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.874 106.6 50.8 -66.8 -35.9 -8.1 22.9 8.2 34 31 A Y H X S+ 0 0 34 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.897 110.1 50.5 -63.5 -42.3 -6.3 24.3 5.2 35 32 A V H X S+ 0 0 15 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.939 111.2 47.7 -59.3 -49.5 -7.3 21.2 3.2 36 33 A K H X S+ 0 0 73 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.924 113.9 47.1 -59.3 -47.8 -10.9 21.5 4.2 37 34 A K H < S+ 0 0 173 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.901 115.6 44.9 -59.5 -45.4 -11.1 25.2 3.4 38 35 A T H < S+ 0 0 31 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.849 121.5 36.0 -71.4 -35.5 -9.4 24.8 -0.0 39 36 A T H >< S+ 0 0 1 -4,-2.4 3,-1.7 -5,-0.2 -1,-0.2 0.588 81.0 121.5 -98.2 -14.6 -11.4 21.7 -1.2 40 37 A M T 3< S+ 0 0 91 -4,-1.8 21,-0.1 1,-0.3 20,-0.1 -0.264 80.0 20.5 -60.4 136.4 -14.9 22.3 0.2 41 38 A G T 3 S+ 0 0 57 19,-1.2 -1,-0.3 1,-0.3 20,-0.1 0.535 109.6 96.5 82.0 10.4 -17.6 22.4 -2.5 42 39 A H S < S- 0 0 44 -3,-1.7 -1,-0.3 18,-0.1 54,-0.1 -0.955 81.9 -95.6-131.5 148.8 -15.3 20.5 -5.0 43 40 A P - 0 0 2 0, 0.0 54,-2.6 0, 0.0 2,-0.5 -0.341 30.5-148.5 -63.4 139.3 -15.0 16.8 -5.9 44 41 A L E -cd 63 97A 2 18,-2.8 20,-2.8 52,-0.2 2,-0.6 -0.965 5.4-156.4-107.4 124.7 -12.3 14.7 -4.2 45 42 A I E -cd 64 98A 0 52,-3.1 54,-3.1 -2,-0.5 55,-0.4 -0.911 20.9-179.7-103.4 117.6 -10.8 12.0 -6.3 46 43 A M E -c 65 0A 0 18,-2.9 20,-3.0 -2,-0.6 55,-0.2 -0.954 29.5-122.0-126.4 136.1 -9.3 9.3 -4.0 47 44 A G E > -c 66 0A 4 53,-3.0 4,-2.7 -2,-0.4 5,-0.2 -0.389 39.1-108.8 -63.5 151.8 -7.5 6.0 -4.6 48 45 A R H > S+ 0 0 92 18,-1.7 4,-2.1 1,-0.2 5,-0.2 0.868 119.1 49.2 -54.3 -41.1 -9.3 3.0 -3.0 49 46 A K H > S+ 0 0 106 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.930 110.9 48.9 -66.1 -46.5 -6.6 2.7 -0.3 50 47 A N H > S+ 0 0 37 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.942 111.1 51.2 -53.7 -51.8 -6.7 6.4 0.6 51 48 A Y H X S+ 0 0 14 -4,-2.7 4,-3.1 1,-0.2 5,-0.3 0.921 109.8 48.2 -54.2 -48.6 -10.5 6.3 0.9 52 49 A E H < S+ 0 0 93 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.814 110.1 52.4 -68.0 -29.4 -10.6 3.3 3.2 53 50 A A H < S+ 0 0 50 -4,-1.9 -1,-0.2 -3,-0.2 -2,-0.2 0.848 109.7 48.6 -70.1 -37.3 -7.9 4.9 5.4 54 51 A I H < S- 0 0 40 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.943 96.5-162.3 -65.0 -48.9 -10.1 8.0 5.6 55 52 A G < + 0 0 51 -4,-3.1 -3,-0.1 -5,-0.2 -1,-0.1 0.257 52.3 52.5 94.3 -9.9 -13.0 5.7 6.4 56 53 A R S S- 0 0 145 -5,-0.3 2,-0.2 20,-0.0 20,-0.1 -0.986 88.6 -92.0-151.8 153.8 -16.0 7.9 5.7 57 54 A P - 0 0 53 0, 0.0 20,-0.1 0, 0.0 5,-0.0 -0.553 44.3-123.8 -66.9 135.1 -17.5 10.1 3.0 58 55 A L > - 0 0 20 -2,-0.2 3,-0.8 1,-0.1 -14,-0.1 -0.729 31.0-118.5 -84.0 125.7 -16.4 13.7 3.5 59 56 A P T 3 S+ 0 0 95 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.200 88.2 23.7 -69.0 153.4 -19.4 16.0 3.7 60 57 A G T 3 S+ 0 0 60 1,-0.2 -19,-1.2 -20,-0.1 2,-0.3 0.626 108.9 84.7 72.4 16.5 -20.2 18.8 1.3 61 58 A R S < S- 0 0 33 -3,-0.8 2,-0.6 -20,-0.1 -1,-0.2 -0.985 83.9-107.9-144.9 150.4 -18.2 17.3 -1.5 62 59 A R - 0 0 72 -2,-0.3 -18,-2.8 -3,-0.1 2,-0.7 -0.756 36.6-152.2 -74.7 117.5 -18.5 14.7 -4.3 63 60 A N E -c 44 0A 4 -2,-0.6 15,-3.3 13,-0.4 2,-0.6 -0.872 14.1-174.2 -95.7 115.6 -16.5 11.7 -3.1 64 61 A I E -ce 45 78A 0 -20,-2.8 -18,-2.9 -2,-0.7 2,-0.5 -0.947 7.2-159.0-116.7 117.1 -15.1 9.7 -6.0 65 62 A I E -ce 46 79A 0 13,-3.1 15,-3.1 -2,-0.6 2,-0.6 -0.807 6.9-147.4 -98.6 129.9 -13.3 6.5 -5.3 66 63 A V E +ce 47 80A 10 -20,-3.0 -18,-1.7 -2,-0.5 2,-0.3 -0.865 34.8 143.5-101.4 122.1 -10.9 5.0 -7.9 67 64 A T - 0 0 15 13,-2.2 5,-0.0 -2,-0.6 -2,-0.0 -0.979 53.3-136.5-151.9 155.1 -10.6 1.2 -8.0 68 65 A R S S+ 0 0 213 -2,-0.3 2,-0.8 3,-0.0 13,-0.1 0.565 78.5 106.2 -87.4 -11.8 -10.2 -1.6 -10.5 69 66 A N > - 0 0 88 1,-0.2 3,-1.4 2,-0.1 -2,-0.1 -0.602 54.4-166.7 -73.7 106.8 -13.0 -3.5 -8.6 70 67 A E T 3 S+ 0 0 142 -2,-0.8 -1,-0.2 1,-0.3 11,-0.0 0.482 87.7 52.7 -76.5 -3.8 -16.1 -3.4 -10.9 71 68 A G T 3 S+ 0 0 48 2,-0.0 2,-0.4 0, 0.0 -1,-0.3 0.192 80.3 124.8-111.3 12.9 -18.2 -4.6 -7.9 72 69 A Y < + 0 0 28 -3,-1.4 2,-0.3 -5,-0.0 -5,-0.1 -0.617 32.7 170.9 -80.4 126.7 -17.0 -2.0 -5.4 73 70 A H + 0 0 159 -2,-0.4 2,-0.4 5,-0.0 5,-0.1 -1.000 15.0 178.7-138.1 139.4 -19.8 0.2 -3.8 74 71 A V > - 0 0 37 -2,-0.3 3,-1.7 3,-0.3 2,-0.1 -0.978 34.2-116.8-137.8 126.0 -19.8 2.7 -0.9 75 72 A E T 3 S+ 0 0 185 -2,-0.4 3,-0.1 1,-0.3 -2,-0.0 -0.375 101.7 17.6 -59.6 132.1 -23.0 4.5 0.2 76 73 A G T 3 S+ 0 0 63 1,-0.3 -13,-0.4 -2,-0.1 2,-0.3 0.557 113.5 92.9 81.0 10.3 -22.7 8.3 -0.3 77 74 A C < - 0 0 21 -3,-1.7 -3,-0.3 -15,-0.1 2,-0.3 -0.947 66.8-134.6-133.4 152.6 -19.8 7.9 -2.7 78 75 A E E -e 64 0A 61 -15,-3.3 -13,-3.1 -2,-0.3 2,-0.4 -0.827 20.8-143.8-104.0 147.5 -19.3 7.5 -6.4 79 76 A V E -e 65 0A 25 -2,-0.3 2,-0.3 -15,-0.2 -13,-0.2 -0.945 16.6-178.7-118.7 130.6 -17.0 4.9 -7.9 80 77 A A E -e 66 0A 0 -15,-3.1 -13,-2.2 -2,-0.4 3,-0.1 -0.924 15.8-164.1-124.1 153.3 -14.8 5.2 -11.0 81 78 A H S S+ 0 0 39 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.354 71.0 16.0-121.3 4.1 -12.5 2.6 -12.5 82 79 A S S > S- 0 0 52 1,-0.1 4,-1.9 -14,-0.0 -1,-0.2 -0.971 79.6 -99.2-165.4 165.9 -10.2 4.7 -14.8 83 80 A V H > S+ 0 0 14 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.912 121.8 53.7 -57.2 -45.2 -9.1 8.3 -15.5 84 81 A E H > S+ 0 0 130 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.853 106.2 51.2 -63.5 -36.5 -11.6 8.5 -18.3 85 82 A E H > S+ 0 0 68 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.894 109.3 51.0 -66.6 -39.4 -14.5 7.5 -16.1 86 83 A V H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.927 110.2 50.4 -60.1 -44.3 -13.5 10.2 -13.6 87 84 A F H < S+ 0 0 17 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.839 110.8 48.5 -64.6 -35.7 -13.4 12.7 -16.5 88 85 A E H >< S+ 0 0 115 -4,-1.9 3,-1.2 2,-0.2 -2,-0.2 0.942 112.6 47.8 -67.0 -48.1 -16.9 11.6 -17.6 89 86 A L H 3< S+ 0 0 48 -4,-2.9 3,-0.3 1,-0.2 -2,-0.2 0.837 121.7 36.7 -57.9 -35.0 -18.2 11.9 -14.0 90 87 A C T >< S+ 0 0 0 -4,-2.2 3,-1.9 -5,-0.2 -1,-0.2 0.155 77.5 121.7-107.0 18.3 -16.6 15.3 -13.6 91 88 A K T < S+ 0 0 107 -3,-1.2 -88,-0.2 1,-0.3 -1,-0.2 0.742 82.1 39.1 -58.6 -27.2 -17.2 16.7 -17.2 92 89 A N T 3 S+ 0 0 150 -3,-0.3 -1,-0.3 -4,-0.2 2,-0.1 0.330 92.5 111.5-105.2 6.0 -19.2 19.7 -16.0 93 90 A E < - 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