==== 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 18-SEP-09 3JWF . 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) . 18297.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 232 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 57 17.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 14.5 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 . 45 13.6 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 . 48 14.5 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 1 4 4 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 PARALLEL BRIDGES PER LADDER . 3 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 0 237 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -44.8 22.0 48.6 20.4 2 -1 A H - 0 0 49 1,-0.1 89,-0.1 2,-0.1 85,-0.0 -0.690 360.0-157.0 -93.8 152.5 21.6 50.2 17.0 3 0 A H + 0 0 179 -2,-0.3 2,-0.2 88,-0.2 -1,-0.1 0.616 61.9 91.5-108.9 -17.2 18.2 51.6 15.8 4 1 A M S S- 0 0 6 83,-0.1 2,-0.5 86,-0.1 91,-0.2 -0.498 84.6-107.4 -75.0 149.4 18.5 51.5 11.9 5 2 A R E -a 95 0A 94 89,-2.3 91,-2.8 -2,-0.2 2,-0.8 -0.698 28.7-144.2 -79.8 122.5 17.2 48.4 10.2 6 3 A V E -a 96 0A 0 -2,-0.5 107,-3.1 105,-0.4 108,-1.6 -0.803 25.0-178.9 -92.0 110.2 20.1 46.4 8.8 7 4 A S E -ab 97 114A 0 89,-2.6 91,-3.6 -2,-0.8 2,-0.4 -0.842 20.6-140.5-111.1 146.1 19.1 44.8 5.5 8 5 A F E -ab 98 115A 0 106,-2.5 108,-3.2 -2,-0.3 2,-0.5 -0.897 10.8-166.7-102.7 134.9 21.1 42.5 3.1 9 6 A M E + b 0 116A 7 89,-2.8 2,-0.3 -2,-0.4 108,-0.2 -0.965 29.4 144.2-120.6 111.8 20.8 43.0 -0.6 10 7 A V E - b 0 117A 10 106,-2.5 108,-2.7 -2,-0.5 2,-0.4 -0.996 37.5-156.2-150.9 147.2 22.3 40.0 -2.5 11 8 A A E + b 0 118A 17 -2,-0.3 2,-0.3 106,-0.2 108,-0.2 -0.999 27.8 165.2-123.1 131.6 21.9 37.8 -5.6 12 9 A M E - b 0 119A 11 106,-2.9 108,-2.8 -2,-0.4 6,-0.2 -0.951 27.4-123.8-143.3 161.5 23.3 34.3 -5.6 13 10 A D E > - b 0 120A 3 4,-1.3 3,-1.8 -2,-0.3 108,-0.2 -0.134 51.2 -74.3 -94.1-168.2 23.2 31.0 -7.5 14 11 A E T 3 S+ 0 0 115 108,-1.5 109,-0.1 106,-0.6 107,-0.1 0.683 134.9 42.0 -63.8 -19.6 22.3 27.4 -6.5 15 12 A N T 3 S- 0 0 96 107,-0.3 -1,-0.3 2,-0.1 108,-0.1 0.093 121.6-102.3-115.4 20.1 25.8 27.2 -4.8 16 13 A R < + 0 0 52 -3,-1.8 114,-3.0 1,-0.2 2,-0.2 0.599 64.9 160.1 71.0 16.0 25.8 30.7 -3.2 17 14 A V E +P 129 0B 4 112,-0.2 -4,-1.3 1,-0.2 112,-0.3 -0.485 12.5 164.0 -67.1 134.0 28.1 32.1 -5.8 18 15 A I E + 0 0 19 110,-3.3 2,-0.3 1,-0.3 111,-0.2 0.493 58.8 26.7-122.7 -17.0 28.0 35.9 -5.9 19 16 A G E -P 128 0B 8 109,-1.6 108,-2.1 5,-0.2 109,-1.9 -0.989 45.2-168.9-152.6 157.2 31.2 36.8 -7.9 20 17 A K S S- 0 0 90 3,-2.5 3,-0.5 -2,-0.3 106,-0.1 -0.949 81.6 -14.5-147.7 123.7 33.8 35.7 -10.4 21 18 A D S S- 0 0 126 -2,-0.3 3,-0.1 1,-0.2 -1,-0.0 0.889 127.1 -53.6 48.1 48.9 37.1 37.6 -11.1 22 19 A N S S+ 0 0 97 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.835 124.4 81.5 58.5 41.0 35.9 40.7 -9.2 23 20 A N S S- 0 0 112 -3,-0.5 -3,-2.5 31,-0.0 -1,-0.2 -0.938 89.2 -77.8-159.2 169.8 32.7 40.9 -11.3 24 21 A L - 0 0 97 -2,-0.3 -5,-0.2 -5,-0.2 -6,-0.0 -0.675 28.8-147.0 -80.4 130.9 29.2 39.6 -11.7 25 22 A P S S+ 0 0 27 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.643 81.5 40.8 -71.4 -13.5 29.0 36.1 -13.3 26 23 A W S S- 0 0 16 98,-0.1 2,-0.6 2,-0.0 -2,-0.1 -0.944 71.3-136.1-136.2 153.1 25.6 37.0 -14.9 27 24 A R + 0 0 168 -2,-0.3 0, 0.0 4,-0.0 0, 0.0 -0.931 32.6 159.6-113.1 109.5 24.0 39.9 -16.7 28 25 A L > + 0 0 1 -2,-0.6 4,-2.2 1,-0.1 3,-0.4 -0.748 12.1 176.9-131.8 84.0 20.5 40.5 -15.5 29 26 A P H > S+ 0 0 34 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.842 84.1 54.8 -57.4 -36.2 19.3 44.1 -16.2 30 27 A S H > S+ 0 0 14 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.875 108.9 47.3 -65.2 -39.4 15.8 43.3 -14.8 31 28 A E H > S+ 0 0 8 -3,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.883 110.8 53.1 -67.6 -40.6 17.3 42.1 -11.5 32 29 A L H X S+ 0 0 91 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.789 106.1 52.6 -63.0 -32.1 19.4 45.2 -11.4 33 30 A Q H X S+ 0 0 136 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.833 107.6 50.9 -79.0 -29.5 16.4 47.4 -11.9 34 31 A Y H X S+ 0 0 24 -4,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.880 109.5 52.4 -65.8 -40.7 14.6 45.7 -8.9 35 32 A V H X S+ 0 0 17 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.932 110.7 46.4 -57.9 -47.3 17.8 46.4 -6.9 36 33 A K H X S+ 0 0 107 -4,-1.9 4,-1.2 1,-0.2 -2,-0.2 0.860 112.3 51.1 -65.2 -38.5 17.7 50.1 -7.8 37 34 A K H < S+ 0 0 160 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.897 115.1 41.5 -64.6 -44.0 14.0 50.3 -7.0 38 35 A T H < S+ 0 0 30 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.836 119.1 42.0 -75.7 -36.5 14.4 48.7 -3.6 39 36 A T H >< S+ 0 0 0 -4,-2.2 3,-1.8 -5,-0.2 -1,-0.2 0.639 83.1 121.9 -90.4 -15.9 17.6 50.5 -2.4 40 37 A M T 3< S+ 0 0 63 -4,-1.2 21,-0.2 1,-0.3 20,-0.1 -0.198 79.4 15.5 -56.4 134.1 16.8 53.9 -3.7 41 38 A G T 3 S+ 0 0 55 19,-1.5 -1,-0.3 1,-0.2 20,-0.2 0.534 111.2 97.2 78.9 9.5 16.8 56.6 -1.0 42 39 A H S < S- 0 0 42 -3,-1.8 -1,-0.2 18,-0.1 54,-0.2 -0.964 81.9 -97.3-130.4 145.2 18.6 54.3 1.4 43 40 A P - 0 0 1 0, 0.0 54,-2.7 0, 0.0 2,-0.5 -0.286 29.6-142.8 -65.0 143.9 22.4 54.0 2.2 44 41 A L E -cd 63 97A 0 18,-3.1 20,-2.7 52,-0.2 2,-0.6 -0.941 7.3-158.1-104.4 125.5 24.5 51.4 0.4 45 42 A I E +cd 64 98A 0 52,-3.1 54,-3.1 -2,-0.5 55,-0.5 -0.921 22.2 173.8-105.3 114.6 27.2 49.7 2.5 46 43 A M E -cd 65 100A 0 18,-2.7 20,-2.6 -2,-0.6 55,-0.2 -0.966 32.3-119.2-128.2 138.3 29.9 48.3 0.2 47 44 A G E > -c 66 0A 6 53,-3.1 4,-2.6 -2,-0.4 5,-0.2 -0.329 37.0-109.9 -64.1 152.9 33.3 46.6 0.7 48 45 A R H > S+ 0 0 92 18,-1.9 4,-2.3 1,-0.2 5,-0.2 0.919 119.5 47.3 -53.6 -49.6 36.2 48.4 -0.9 49 46 A K H > S+ 0 0 109 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.899 110.7 52.6 -60.6 -42.0 36.7 45.7 -3.5 50 47 A N H > S+ 0 0 40 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.937 110.6 48.4 -58.3 -45.7 33.0 45.7 -4.3 51 48 A Y H X S+ 0 0 14 -4,-2.6 4,-3.1 1,-0.2 5,-0.3 0.915 108.9 51.0 -60.5 -46.5 33.0 49.5 -4.8 52 49 A E H < S+ 0 0 95 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.829 106.7 55.1 -66.9 -31.6 36.1 49.5 -7.1 53 50 A A H < S+ 0 0 49 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.904 111.2 44.8 -61.0 -44.8 34.5 46.9 -9.3 54 51 A I H < S- 0 0 57 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.924 94.3-162.4 -64.8 -47.1 31.4 49.1 -9.7 55 52 A G < + 0 0 53 -4,-3.1 -3,-0.1 -5,-0.1 -1,-0.1 0.193 54.3 58.3 89.9 -14.7 33.8 52.1 -10.3 56 53 A R S S- 0 0 178 -5,-0.3 2,-0.1 20,-0.0 20,-0.1 -0.996 88.8 -91.4-149.0 148.0 31.3 54.9 -9.6 57 54 A P - 0 0 54 0, 0.0 20,-0.1 0, 0.0 5,-0.0 -0.385 43.9-125.1 -56.7 132.5 29.0 56.4 -6.9 58 55 A L > - 0 0 39 -2,-0.1 3,-0.9 1,-0.1 -14,-0.1 -0.744 32.6-114.4 -84.5 124.5 25.5 54.9 -7.3 59 56 A P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.135 87.8 18.9 -63.4 151.1 22.9 57.8 -7.7 60 57 A G T 3 S+ 0 0 55 1,-0.1 -19,-1.5 -20,-0.1 2,-0.3 0.496 108.8 82.9 75.1 6.9 20.2 58.6 -5.1 61 58 A R S < S- 0 0 25 -3,-0.9 2,-0.6 -20,-0.2 -1,-0.1 -0.985 84.8-107.2-141.0 145.8 21.8 56.7 -2.3 62 59 A R - 0 0 71 -2,-0.3 -18,-3.1 -3,-0.1 2,-0.6 -0.669 36.1-147.5 -70.3 116.3 24.5 57.4 0.3 63 60 A N E -c 44 0A 7 -2,-0.6 15,-3.0 13,-0.4 2,-0.5 -0.813 17.4-175.3 -90.3 120.9 27.5 55.3 -0.8 64 61 A I E -ce 45 78A 0 -20,-2.7 -18,-2.7 -2,-0.6 2,-0.5 -0.968 8.3-157.1-122.2 117.0 29.5 54.1 2.2 65 62 A I E -ce 46 79A 0 13,-3.0 15,-2.5 -2,-0.5 2,-0.6 -0.809 5.4-147.3-101.4 129.6 32.7 52.2 1.5 66 63 A V E +ce 47 80A 10 -20,-2.6 -18,-1.9 -2,-0.5 2,-0.3 -0.851 35.5 141.3-101.6 118.5 34.2 49.9 4.1 67 64 A T - 0 0 18 13,-1.9 5,-0.0 -2,-0.6 -2,-0.0 -0.975 54.4-134.1-149.9 156.3 38.0 49.6 4.2 68 65 A R S S+ 0 0 214 -2,-0.3 2,-0.6 2,-0.0 13,-0.1 0.528 77.3 109.3 -87.3 -8.7 40.9 49.3 6.7 69 66 A N > - 0 0 89 1,-0.1 3,-1.0 2,-0.1 -2,-0.1 -0.584 53.8-164.7 -73.0 114.2 42.7 52.1 4.8 70 67 A E T 3 S+ 0 0 174 -2,-0.6 -1,-0.1 1,-0.2 9,-0.0 0.672 88.4 45.8 -77.1 -18.0 42.8 55.2 6.9 71 68 A G T 3 S+ 0 0 53 2,-0.0 2,-0.4 0, 0.0 -1,-0.2 0.133 82.2 126.3-108.8 17.9 43.8 57.5 4.0 72 69 A Y < + 0 0 31 -3,-1.0 2,-0.3 -5,-0.0 7,-0.1 -0.625 31.9 167.8 -77.3 130.3 41.3 56.1 1.5 73 70 A H - 0 0 154 -2,-0.4 2,-0.4 5,-0.0 5,-0.1 -0.997 16.2-175.7-144.8 142.6 39.0 58.7 -0.1 74 71 A V > - 0 0 37 3,-0.4 3,-1.5 -2,-0.3 2,-0.1 -0.993 34.3-109.0-139.1 133.9 36.6 58.8 -3.0 75 72 A E T 3 S+ 0 0 187 -2,-0.4 3,-0.1 1,-0.2 -2,-0.0 -0.367 102.5 12.4 -62.1 131.7 34.7 61.8 -4.4 76 73 A G T 3 S+ 0 0 64 1,-0.2 -13,-0.4 -2,-0.1 2,-0.3 0.663 113.1 93.0 75.4 19.0 30.9 61.6 -3.7 77 74 A C < - 0 0 23 -3,-1.5 -3,-0.4 -15,-0.1 2,-0.3 -0.974 67.3-130.5-139.4 152.5 31.3 58.8 -1.2 78 75 A E E -e 64 0A 67 -15,-3.0 -13,-3.0 -2,-0.3 2,-0.5 -0.804 21.3-143.9-100.7 147.7 31.7 58.3 2.6 79 76 A V E +e 65 0A 25 -2,-0.3 2,-0.3 -15,-0.2 -13,-0.2 -0.951 17.5 179.8-118.8 121.0 34.3 56.0 4.0 80 77 A A E -e 66 0A 0 -15,-2.5 -13,-1.9 -2,-0.5 3,-0.1 -0.756 16.0-163.8-110.4 164.3 33.9 53.9 7.1 81 78 A H + 0 0 59 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.349 69.2 21.5-128.5 0.1 36.5 51.5 8.7 82 79 A S S > S- 0 0 48 1,-0.1 4,-1.9 -14,-0.0 -1,-0.2 -0.978 79.3-101.2-162.1 164.3 34.4 49.4 11.0 83 80 A V H > S+ 0 0 15 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 0.935 122.0 50.0 -56.3 -46.8 30.9 48.1 11.7 84 81 A E H > S+ 0 0 129 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.860 106.6 53.1 -65.5 -38.6 30.5 50.7 14.5 85 82 A E H > S+ 0 0 69 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.889 109.1 50.4 -64.3 -38.9 31.7 53.6 12.3 86 83 A V H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.922 109.3 51.9 -61.1 -44.2 29.0 52.6 9.8 87 84 A F H < S+ 0 0 17 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.852 109.3 50.1 -61.5 -36.1 26.5 52.5 12.7 88 85 A E H >< S+ 0 0 112 -4,-2.2 3,-1.4 2,-0.2 4,-0.2 0.949 111.1 47.3 -64.6 -50.7 27.6 56.0 13.7 89 86 A L H 3< S+ 0 0 53 -4,-2.6 3,-0.2 1,-0.3 -2,-0.2 0.781 121.6 38.4 -61.6 -27.7 27.2 57.4 10.1 90 87 A C T >< S+ 0 0 0 -4,-1.8 3,-1.3 -5,-0.2 -1,-0.3 0.109 76.0 121.3-111.7 20.8 23.8 55.8 9.9 91 88 A K T < S+ 0 0 113 -3,-1.4 -88,-0.2 1,-0.3 -1,-0.1 0.813 84.9 36.8 -54.8 -31.8 22.6 56.4 13.4 92 89 A N T 3 S+ 0 0 153 -3,-0.2 -1,-0.3 -4,-0.2 -2,-0.1 0.415 91.3 114.7-102.7 -1.1 19.5 58.3 12.1 93 90 A E < - 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