==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 17-SEP-09 3JW5 . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR A.C.ANDERSON,J.M.BEIERLEIN,N.G.KARRI . 330 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17813.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 241 73.0 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 . 52 15.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 49 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 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 0 4 4 0 2 0 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 2 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 -2 A H 0 0 240 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -66.5 21.9 -47.9 -21.3 2 -1 A H - 0 0 59 1,-0.1 4,-0.1 2,-0.0 89,-0.1 -0.075 360.0-152.8 -48.1 133.1 21.8 -49.6 -17.9 3 0 A H S S+ 0 0 170 88,-0.2 2,-0.2 84,-0.1 -1,-0.1 0.698 71.0 82.3 -85.8 -22.1 18.7 -51.7 -17.1 4 1 A M S S- 0 0 5 83,-0.1 2,-0.6 86,-0.1 91,-0.2 -0.602 88.0-111.9 -83.6 144.3 18.8 -51.3 -13.3 5 2 A R E -a 95 0A 83 89,-2.5 91,-2.6 -2,-0.2 2,-0.8 -0.687 28.0-139.6 -79.1 119.4 17.2 -48.2 -11.7 6 3 A V E -a 96 0A 0 -2,-0.6 107,-3.0 105,-0.4 108,-1.3 -0.718 27.3-176.0 -84.7 109.9 20.0 -46.1 -10.2 7 4 A S E -ab 97 114A 0 89,-3.0 91,-3.0 -2,-0.8 2,-0.5 -0.806 19.2-137.7-109.6 148.5 18.8 -44.8 -6.8 8 5 A F E -ab 98 115A 2 106,-1.9 108,-2.9 -2,-0.3 2,-0.5 -0.906 11.4-166.3-104.5 130.8 20.4 -42.4 -4.4 9 6 A M E + b 0 116A 5 89,-2.6 2,-0.3 -2,-0.5 108,-0.2 -0.974 28.8 144.6-114.1 119.5 20.3 -43.0 -0.6 10 7 A V E - b 0 117A 11 106,-2.3 108,-3.1 -2,-0.5 2,-0.4 -0.997 37.9-157.8-156.8 146.4 21.3 -40.0 1.5 11 8 A A E + b 0 118A 18 -2,-0.3 2,-0.3 106,-0.2 108,-0.2 -0.996 29.1 164.5-120.6 134.9 20.8 -38.0 4.7 12 9 A M E - b 0 119A 12 106,-2.9 108,-2.2 -2,-0.4 6,-0.2 -0.976 27.2-124.3-147.2 159.0 21.9 -34.4 4.7 13 10 A D > - 0 0 3 4,-1.6 3,-1.3 -2,-0.3 110,-0.2 0.041 51.0 -72.9 -89.5-162.3 21.4 -31.2 6.8 14 11 A E T 3 S+ 0 0 102 108,-1.7 109,-0.1 1,-0.3 107,-0.1 0.642 135.3 41.2 -69.0 -16.2 20.2 -27.7 5.9 15 12 A N T 3 S- 0 0 93 107,-0.3 -1,-0.3 2,-0.1 108,-0.1 0.090 121.6-101.6-118.6 19.8 23.5 -27.0 4.2 16 13 A R < + 0 0 48 -3,-1.3 114,-3.0 1,-0.2 2,-0.2 0.656 65.5 160.3 67.4 19.5 23.9 -30.4 2.5 17 14 A V E +H 129 0B 5 112,-0.2 -4,-1.6 1,-0.2 112,-0.3 -0.515 10.5 159.5 -69.7 138.4 26.4 -31.7 5.1 18 15 A I E + 0 0 19 110,-3.0 2,-0.3 1,-0.3 111,-0.2 0.448 57.9 43.6-131.6 -17.5 26.6 -35.5 5.0 19 16 A G E -H 128 0B 8 109,-2.2 109,-2.5 5,-0.1 108,-1.7 -0.990 45.8-177.5-142.4 143.6 30.0 -36.1 6.7 20 17 A K B > S-I 23 0C 78 3,-3.3 3,-0.6 -2,-0.3 106,-0.1 -0.967 80.6 -23.5-137.0 118.2 32.2 -35.0 9.6 21 18 A D T 3 S- 0 0 118 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.911 124.4 -51.9 44.9 57.3 35.7 -36.4 10.1 22 19 A N T 3 S+ 0 0 90 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.819 126.4 88.5 51.0 40.4 34.9 -39.6 8.2 23 20 A N B < S-I 20 0C 110 -3,-0.6 -3,-3.3 31,-0.0 -1,-0.2 -0.983 87.9 -87.9-158.5 153.1 31.9 -40.1 10.3 24 21 A L - 0 0 99 -2,-0.3 -5,-0.1 -5,-0.2 -6,-0.0 -0.497 30.6-140.3 -65.7 134.3 28.1 -39.2 10.5 25 22 A P S S+ 0 0 28 0, 0.0 2,-0.3 0, 0.0 100,-0.1 0.453 79.8 36.9 -76.3 0.7 27.5 -35.8 12.3 26 23 A W S S- 0 0 19 98,-0.1 2,-0.6 2,-0.0 -2,-0.1 -0.968 71.1-127.5-150.1 157.9 24.4 -37.2 14.1 27 24 A R + 0 0 159 -2,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.944 38.2 150.7-116.2 112.8 22.9 -40.2 15.7 28 25 A L >> + 0 0 3 -2,-0.6 4,-1.5 124,-0.1 3,-1.0 -0.645 14.2 176.4-140.7 75.2 19.5 -41.2 14.4 29 26 A P H 3> S+ 0 0 45 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.765 82.2 59.3 -52.4 -29.8 18.8 -45.0 14.6 30 27 A S H 3> S+ 0 0 31 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.841 103.5 51.1 -69.4 -35.1 15.2 -44.6 13.3 31 28 A E H <> S+ 0 0 9 -3,-1.0 4,-2.2 2,-0.2 -1,-0.2 0.875 109.7 50.4 -66.7 -39.4 16.5 -43.0 10.1 32 29 A L H X S+ 0 0 87 -4,-1.5 4,-2.9 2,-0.2 -2,-0.2 0.809 106.2 55.4 -68.0 -30.8 18.8 -46.0 9.8 33 30 A Q H X S+ 0 0 106 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.873 108.5 48.2 -67.5 -36.8 15.8 -48.3 10.3 34 31 A Y H X S+ 0 0 23 -4,-1.7 4,-3.0 2,-0.2 -2,-0.2 0.912 112.3 48.7 -65.7 -43.1 14.1 -46.5 7.4 35 32 A V H X S+ 0 0 14 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.943 112.4 47.8 -61.1 -48.5 17.3 -47.0 5.3 36 33 A K H X S+ 0 0 78 -4,-2.9 4,-0.8 1,-0.2 -1,-0.2 0.875 114.6 48.1 -58.3 -39.8 17.5 -50.6 6.3 37 34 A K H < S+ 0 0 141 -4,-2.1 3,-0.5 1,-0.2 -2,-0.2 0.928 114.5 43.3 -67.5 -49.0 13.7 -51.0 5.4 38 35 A T H < S+ 0 0 32 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.835 119.3 42.9 -67.0 -35.1 14.0 -49.2 2.0 39 36 A T H >< S+ 0 0 0 -4,-2.4 3,-1.3 -5,-0.2 -1,-0.2 0.483 77.8 134.7 -94.7 -4.5 17.2 -51.0 0.9 40 37 A M T 3< S+ 0 0 83 -4,-0.8 21,-0.2 -3,-0.5 20,-0.1 -0.180 77.8 9.5 -54.3 131.2 16.5 -54.5 2.0 41 38 A G T 3 S+ 0 0 55 19,-2.0 -1,-0.3 1,-0.2 20,-0.2 0.781 109.4 106.7 70.4 28.9 17.3 -57.1 -0.6 42 39 A H S < S- 0 0 40 -3,-1.3 -1,-0.2 18,-0.2 20,-0.2 -0.960 75.8 -92.7-135.7 153.9 19.1 -54.6 -2.9 43 40 A P - 0 0 0 0, 0.0 54,-2.4 0, 0.0 2,-0.5 -0.384 31.5-151.6 -60.6 136.8 22.7 -53.7 -3.8 44 41 A L E -cd 63 97A 0 18,-3.4 20,-2.5 52,-0.2 2,-0.6 -0.978 5.7-155.9-111.2 125.7 24.5 -51.1 -1.8 45 42 A I E +cd 64 98A 0 52,-3.5 54,-3.3 -2,-0.5 55,-0.7 -0.900 19.9 177.3-106.7 116.5 27.1 -49.1 -3.6 46 43 A M E -cd 65 100A 0 18,-3.1 20,-3.1 -2,-0.6 55,-0.3 -0.959 31.7-124.8-129.1 132.7 29.7 -47.6 -1.3 47 44 A G E >> -c 66 0A 5 53,-4.0 4,-2.5 -2,-0.4 3,-0.6 -0.439 40.2-110.5 -62.6 143.0 32.9 -45.6 -1.8 48 45 A R H 3> S+ 0 0 90 18,-2.4 4,-2.6 1,-0.3 5,-0.2 0.839 119.4 50.9 -47.2 -42.5 35.8 -47.3 -0.0 49 46 A K H 3> S+ 0 0 108 2,-0.2 4,-1.5 1,-0.2 -1,-0.3 0.886 110.3 50.2 -66.3 -39.4 36.0 -44.6 2.7 50 47 A N H <> S+ 0 0 32 -3,-0.6 4,-1.8 2,-0.2 3,-0.3 0.954 112.1 46.9 -60.4 -51.0 32.2 -44.9 3.3 51 48 A Y H X S+ 0 0 14 -4,-2.5 4,-2.0 1,-0.2 3,-0.2 0.932 110.3 51.3 -58.8 -47.9 32.5 -48.7 3.7 52 49 A E H < S+ 0 0 93 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.793 107.1 53.8 -64.4 -29.3 35.5 -48.6 6.0 53 50 A A H < S+ 0 0 46 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.873 109.3 48.4 -65.9 -41.0 33.7 -46.1 8.3 54 51 A I H < S- 0 0 55 -4,-1.8 2,-0.7 -3,-0.2 -2,-0.2 0.780 98.1-160.4 -69.1 -29.2 30.8 -48.6 8.4 55 52 A G < + 0 0 52 -4,-2.0 -3,-0.1 -5,-0.2 -1,-0.1 0.014 54.7 41.0 82.2 -31.2 33.5 -51.2 9.2 56 53 A R S S- 0 0 174 -2,-0.7 18,-0.0 -5,-0.2 -3,-0.0 -0.965 90.8 -80.1-146.5 163.0 31.6 -54.4 8.2 57 54 A P - 0 0 48 0, 0.0 20,-0.1 0, 0.0 5,-0.1 -0.284 42.5-128.0 -58.2 147.1 29.2 -55.9 5.7 58 55 A L > - 0 0 45 3,-0.1 3,-0.8 -14,-0.1 -14,-0.1 -0.909 30.1-110.3-104.5 127.8 25.5 -55.1 6.1 59 56 A P T 3 S+ 0 0 84 0, 0.0 -18,-0.2 0, 0.0 3,-0.1 -0.035 88.3 12.8 -60.8 147.0 23.0 -58.1 6.1 60 57 A G T 3 S+ 0 0 57 1,-0.1 -19,-2.0 -20,-0.1 2,-0.3 0.632 107.8 89.0 68.8 17.6 20.5 -59.0 3.4 61 58 A R S < S- 0 0 27 -3,-0.8 2,-0.4 -20,-0.2 -1,-0.1 -0.992 83.9-106.8-143.2 142.9 22.0 -56.7 0.8 62 59 A R - 0 0 67 -2,-0.3 -18,-3.4 -20,-0.2 2,-0.6 -0.601 36.9-147.4 -66.0 123.5 24.7 -57.0 -1.9 63 60 A N E -c 44 0A 5 13,-0.4 15,-2.8 -2,-0.4 2,-0.5 -0.873 18.6-177.9-102.1 120.8 27.6 -55.0 -0.6 64 61 A I E -ce 45 78A 0 -20,-2.5 -18,-3.1 -2,-0.6 2,-0.5 -0.969 9.1-159.1-125.5 121.7 29.7 -53.3 -3.3 65 62 A I E -ce 46 79A 0 13,-2.9 15,-2.5 -2,-0.5 2,-0.6 -0.849 6.4-149.1-107.4 129.0 32.8 -51.3 -2.6 66 63 A V E +ce 47 80A 12 -20,-3.1 -18,-2.4 -2,-0.5 2,-0.3 -0.848 35.0 141.5-101.3 118.5 34.2 -48.8 -5.0 67 64 A T - 0 0 19 13,-1.9 -2,-0.0 -2,-0.6 5,-0.0 -0.989 52.9-139.1-152.6 151.4 38.0 -48.3 -5.0 68 65 A R S S+ 0 0 208 -2,-0.3 2,-0.7 3,-0.0 13,-0.1 0.649 77.3 108.4 -82.5 -18.8 40.9 -47.8 -7.4 69 66 A N > - 0 0 80 1,-0.2 3,-1.0 2,-0.1 -2,-0.1 -0.472 52.6-169.4 -61.7 105.1 42.9 -50.2 -5.3 70 67 A E T 3 S+ 0 0 137 -2,-0.7 -1,-0.2 1,-0.2 9,-0.0 0.719 84.0 54.9 -73.7 -20.4 43.1 -53.3 -7.5 71 68 A G T 3 S+ 0 0 53 2,-0.0 -1,-0.2 -3,-0.0 2,-0.2 0.495 82.8 122.5 -87.7 -2.4 44.5 -55.5 -4.7 72 69 A Y < + 0 0 35 -3,-1.0 2,-0.3 -5,-0.0 7,-0.1 -0.427 32.1 166.8 -76.5 127.4 41.5 -54.7 -2.4 73 70 A H - 0 0 160 -2,-0.2 2,-0.3 5,-0.1 5,-0.1 -0.981 12.4-178.4-136.6 148.3 39.4 -57.5 -1.0 74 71 A V > - 0 0 36 -2,-0.3 3,-1.6 3,-0.3 -9,-0.1 -0.982 35.7-104.5-145.6 137.0 36.7 -57.8 1.8 75 72 A E T 3 S+ 0 0 179 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 -0.328 102.6 3.9 -62.9 134.6 34.8 -60.9 3.0 76 73 A G T 3 S+ 0 0 69 1,-0.2 -13,-0.4 -2,-0.1 2,-0.3 0.643 114.7 100.8 63.8 14.1 31.2 -61.1 1.9 77 74 A C < - 0 0 18 -3,-1.6 2,-0.4 -15,-0.1 -3,-0.3 -0.870 65.4-136.8-122.6 160.3 31.6 -57.9 -0.1 78 75 A E E -e 64 0A 68 -15,-2.8 -13,-2.9 -2,-0.3 2,-0.5 -0.942 15.7-143.5-118.2 141.9 32.2 -57.4 -3.8 79 76 A V E +e 65 0A 26 -2,-0.4 2,-0.3 -15,-0.2 -13,-0.2 -0.921 17.5 179.5-114.7 122.4 34.8 -54.9 -5.1 80 77 A A E -e 66 0A 0 -15,-2.5 -13,-1.9 -2,-0.5 3,-0.1 -0.827 15.5-165.3-113.3 158.1 34.3 -52.7 -8.2 81 78 A H S S+ 0 0 42 -2,-0.3 2,-0.3 1,-0.3 -15,-0.1 0.366 70.2 27.8-125.1 1.7 36.8 -50.2 -9.6 82 79 A S S > S- 0 0 52 1,-0.1 4,-1.7 -14,-0.0 -1,-0.3 -0.983 78.7-108.1-160.6 152.6 34.6 -48.2 -12.1 83 80 A V H > S+ 0 0 20 -2,-0.3 4,-2.2 1,-0.2 3,-0.4 0.896 121.3 49.7 -45.4 -47.2 31.0 -47.2 -12.7 84 81 A E H > S+ 0 0 126 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.920 104.5 56.3 -63.7 -45.3 30.9 -49.6 -15.6 85 82 A E H > S+ 0 0 66 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.796 108.9 49.5 -57.4 -29.6 32.2 -52.5 -13.5 86 83 A V H X S+ 0 0 0 -4,-1.7 4,-1.7 -3,-0.4 -1,-0.2 0.924 107.1 52.3 -71.1 -47.2 29.3 -51.8 -11.2 87 84 A F H < S+ 0 0 17 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.828 110.5 51.6 -57.8 -32.5 26.8 -51.8 -14.0 88 85 A E H >< S+ 0 0 113 -4,-2.4 3,-1.4 2,-0.2 -1,-0.2 0.938 109.7 46.0 -65.5 -52.7 28.3 -55.2 -15.0 89 86 A L H 3< S+ 0 0 53 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.725 122.3 39.7 -63.3 -20.5 27.9 -56.6 -11.5 90 87 A C T >< S+ 0 0 0 -4,-1.7 3,-2.2 1,-0.1 -1,-0.3 0.145 74.4 121.8-114.7 17.5 24.4 -55.2 -11.4 91 88 A K T < S+ 0 0 110 -3,-1.4 -88,-0.2 1,-0.3 -1,-0.1 0.719 83.7 38.8 -59.7 -20.9 23.3 -56.0 -15.0 92 89 A N T 3 S+ 0 0 154 -3,-0.2 -1,-0.3 -4,-0.2 2,-0.3 0.091 91.1 113.3-117.4 21.0 20.4 -58.1 -13.8 93 90 A E < - 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