==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 31-JUL-08 3E0B . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR A.C.ANDERSON,J.M.BEIERLEIN,K.M.FREY . 332 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18492.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 225 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 15.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 15.1 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 . 39 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 50 15.1 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 2 2 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 . 4 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 -3 A H 0 0 238 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -7.4 -9.3 14.5 -27.3 2 -2 A H - 0 0 162 1,-0.1 2,-0.3 2,-0.0 0, 0.0 -0.285 360.0-148.4 -82.0 146.8 -9.7 17.1 -24.6 3 -1 A H - 0 0 37 2,-0.1 89,-0.1 1,-0.1 -1,-0.1 -0.762 14.1-144.7 -97.6 147.2 -11.4 17.3 -21.2 4 0 A H + 0 0 172 -2,-0.3 2,-0.1 88,-0.3 -1,-0.1 0.691 66.1 90.5 -91.8 -20.1 -12.7 20.8 -20.2 5 1 A M S S- 0 0 5 83,-0.1 2,-0.5 86,-0.1 91,-0.2 -0.364 80.8-108.7 -80.5 153.0 -12.2 20.7 -16.4 6 2 A R E -a 96 0A 92 89,-2.7 91,-2.9 -2,-0.1 2,-0.8 -0.723 27.8-146.2 -79.7 125.7 -9.1 21.9 -14.5 7 3 A V E -a 97 0A 0 -2,-0.5 107,-3.1 105,-0.3 108,-1.6 -0.873 23.9-179.3 -94.4 107.1 -7.2 18.9 -13.1 8 4 A S E -ab 98 115A 0 89,-2.6 91,-3.4 -2,-0.8 2,-0.4 -0.892 19.7-140.5-111.1 139.4 -5.6 20.0 -9.8 9 5 A F E -ab 99 116A 0 106,-2.5 108,-2.9 -2,-0.4 2,-0.5 -0.840 10.9-164.0 -92.8 138.6 -3.4 17.9 -7.5 10 6 A M E + b 0 117A 4 89,-2.9 2,-0.3 -2,-0.4 108,-0.2 -0.961 29.2 143.5-122.5 113.8 -3.8 18.2 -3.8 11 7 A V E - b 0 118A 7 106,-2.6 108,-2.7 -2,-0.5 2,-0.4 -0.990 38.4-154.5-152.3 151.9 -1.0 16.8 -1.8 12 8 A A E + b 0 119A 16 -2,-0.3 2,-0.3 106,-0.2 108,-0.2 -0.999 28.8 168.5-127.7 124.4 1.2 17.1 1.3 13 9 A M E - b 0 120A 14 106,-2.8 108,-2.9 -2,-0.4 6,-0.2 -0.916 27.1-119.6-134.1 165.7 4.7 15.6 1.3 14 10 A D E > - b 0 121A 2 4,-1.7 3,-2.5 -2,-0.3 110,-0.2 -0.306 48.9 -79.7 -96.4-177.1 7.9 15.6 3.2 15 11 A E T 3 S+ 0 0 128 108,-1.9 109,-0.1 106,-0.7 107,-0.1 0.694 134.1 41.7 -57.6 -20.7 11.5 16.6 2.3 16 12 A N T 3 S- 0 0 86 107,-0.3 -1,-0.3 2,-0.1 108,-0.1 0.005 123.7-100.4-114.9 22.4 11.9 13.2 0.5 17 13 A R < + 0 0 54 -3,-2.5 114,-3.2 1,-0.2 2,-0.2 0.560 67.3 158.1 72.5 11.4 8.5 13.1 -1.2 18 14 A V E +H 130 0B 4 112,-0.2 -4,-1.7 1,-0.2 112,-0.3 -0.503 11.8 163.7 -66.5 130.1 7.0 10.7 1.5 19 15 A I E + 0 0 16 110,-2.9 2,-0.3 1,-0.3 111,-0.2 0.467 59.1 25.4-122.4 -11.9 3.2 11.0 1.6 20 16 A G E -H 129 0B 7 109,-1.5 108,-2.3 5,-0.2 109,-1.9 -0.988 45.8-169.6-156.1 161.5 2.4 7.7 3.5 21 17 A K B > S-I 24 0C 84 3,-2.5 3,-1.0 -2,-0.3 106,-0.1 -0.956 80.6 -7.4-154.6 127.1 3.4 5.0 5.9 22 18 A D T 3 S- 0 0 113 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.886 128.3 -56.0 51.2 45.8 1.6 1.7 6.7 23 19 A N T 3 S+ 0 0 100 1,-0.2 -1,-0.3 0, 0.0 2,-0.2 0.805 125.5 79.2 59.5 33.4 -1.4 2.8 4.6 24 20 A N B < S-I 21 0C 110 -3,-1.0 -3,-2.5 31,-0.0 -1,-0.2 -0.864 90.3 -72.9-151.0-178.9 -1.8 6.0 6.6 25 21 A L - 0 0 111 -2,-0.2 -5,-0.2 -5,-0.2 -6,-0.0 -0.672 29.4-145.6 -82.1 137.3 -0.4 9.6 7.1 26 22 A P S S+ 0 0 30 0, 0.0 2,-0.3 0, 0.0 100,-0.1 0.666 80.8 36.4 -78.9 -9.4 3.0 9.8 8.8 27 23 A W - 0 0 22 98,-0.1 2,-0.5 2,-0.0 -2,-0.1 -0.874 69.5-134.6-138.4 164.7 2.1 13.1 10.5 28 24 A R + 0 0 174 -2,-0.3 0, 0.0 124,-0.0 0, 0.0 -0.905 30.2 161.5-128.4 103.6 -0.9 14.9 12.2 29 25 A L > + 0 0 11 -2,-0.5 4,-1.8 1,-0.1 3,-0.5 -0.815 11.9 179.7-124.8 86.1 -1.4 18.5 11.1 30 26 A P H > S+ 0 0 36 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.879 84.5 54.3 -53.5 -39.9 -4.9 19.7 11.9 31 27 A S H > S+ 0 0 17 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.833 107.2 49.5 -63.5 -38.5 -4.2 23.2 10.5 32 28 A E H > S+ 0 0 15 -3,-0.5 4,-1.8 2,-0.2 -1,-0.2 0.826 107.4 55.0 -70.5 -35.5 -3.0 21.8 7.2 33 29 A L H X S+ 0 0 118 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.802 104.6 55.0 -66.5 -31.6 -6.2 19.7 7.0 34 30 A Q H X S+ 0 0 140 -4,-1.4 4,-2.6 2,-0.2 -1,-0.2 0.864 106.2 50.6 -67.6 -38.7 -8.2 22.9 7.4 35 31 A Y H X S+ 0 0 33 -4,-1.3 4,-2.2 1,-0.2 -2,-0.2 0.898 110.0 50.9 -65.8 -38.4 -6.4 24.4 4.5 36 32 A V H X S+ 0 0 12 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.907 111.8 46.2 -62.8 -45.2 -7.2 21.3 2.4 37 33 A K H X S+ 0 0 114 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.927 113.4 49.7 -64.1 -44.3 -10.9 21.6 3.4 38 34 A K H < S+ 0 0 175 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.897 115.2 42.8 -60.6 -43.0 -11.0 25.3 2.6 39 35 A T H < S+ 0 0 31 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.859 120.2 39.8 -75.3 -34.7 -9.4 24.8 -0.8 40 36 A T H >< S+ 0 0 0 -4,-2.1 3,-1.6 -5,-0.2 -1,-0.2 0.559 80.1 129.1 -96.1 -9.9 -11.3 21.8 -1.9 41 37 A M T 3< S+ 0 0 74 -4,-1.5 21,-0.2 1,-0.3 20,-0.1 -0.213 77.9 12.7 -56.6 128.9 -14.8 22.6 -0.7 42 38 A G T 3 S+ 0 0 56 19,-1.8 -1,-0.3 1,-0.3 20,-0.2 0.642 108.4 101.3 82.7 17.3 -17.5 22.3 -3.3 43 39 A H S < S- 0 0 39 -3,-1.6 -1,-0.3 18,-0.2 54,-0.1 -0.937 80.9 -92.0-132.1 150.2 -15.3 20.4 -5.8 44 40 A P - 0 0 1 0, 0.0 54,-2.4 0, 0.0 2,-0.5 -0.390 32.8-149.3 -63.2 137.1 -14.9 16.8 -6.7 45 41 A L E -cd 64 98A 0 18,-2.8 20,-2.9 52,-0.2 2,-0.5 -0.968 8.7-159.8-104.3 120.6 -12.3 14.8 -4.8 46 42 A I E +cd 65 99A 0 52,-3.0 54,-2.8 -2,-0.5 2,-0.4 -0.922 19.8 173.2-102.0 124.0 -10.7 11.9 -6.8 47 43 A M E -c 66 0A 0 18,-2.8 20,-3.0 -2,-0.5 55,-0.3 -0.977 34.1-113.6-139.6 146.6 -9.1 9.3 -4.7 48 44 A G E > -c 67 0A 6 53,-2.9 4,-2.8 -2,-0.4 5,-0.2 -0.381 39.8-110.3 -66.0 156.6 -7.5 5.9 -5.0 49 45 A R H > S+ 0 0 94 18,-1.5 4,-2.1 1,-0.2 5,-0.2 0.891 119.0 48.8 -56.8 -41.7 -9.4 3.0 -3.4 50 46 A K H > S+ 0 0 110 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.952 110.6 49.5 -64.9 -49.7 -6.7 2.6 -0.7 51 47 A N H > S+ 0 0 39 1,-0.2 4,-2.0 2,-0.2 3,-0.4 0.962 111.1 51.5 -51.5 -51.5 -6.7 6.3 0.1 52 48 A Y H X S+ 0 0 14 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.868 108.9 48.7 -56.5 -41.3 -10.5 6.3 0.3 53 49 A E H < S+ 0 0 90 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.843 107.3 55.0 -71.9 -30.0 -10.6 3.4 2.8 54 50 A A H < S+ 0 0 52 -4,-2.0 -1,-0.2 -3,-0.4 -2,-0.2 0.916 110.3 46.3 -65.8 -41.4 -8.0 4.9 5.1 55 51 A I H < S- 0 0 54 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.946 96.6-161.7 -63.0 -50.1 -10.2 8.1 5.3 56 52 A G < + 0 0 48 -4,-2.7 -3,-0.1 -5,-0.2 -1,-0.1 0.252 53.9 46.8 93.9 -13.0 -13.1 5.7 5.9 57 53 A R S S- 0 0 183 -5,-0.2 20,-0.1 20,-0.0 2,-0.0 -0.985 91.3 -83.5-156.8 156.4 -16.1 7.9 5.0 58 54 A P - 0 0 50 0, 0.0 20,-0.1 0, 0.0 5,-0.1 -0.342 43.2-123.3 -61.7 139.8 -17.3 10.4 2.4 59 55 A L > - 0 0 38 3,-0.1 3,-0.7 -14,-0.1 -14,-0.1 -0.803 34.9-115.4 -89.3 123.8 -16.0 14.0 2.9 60 56 A P T 3 S+ 0 0 88 0, 0.0 -18,-0.2 0, 0.0 3,-0.1 -0.126 89.0 21.3 -67.0 150.4 -19.0 16.3 3.1 61 57 A G T 3 S+ 0 0 53 1,-0.2 -19,-1.8 -20,-0.1 2,-0.3 0.709 108.6 84.4 72.6 20.9 -19.8 19.1 0.6 62 58 A R S < S- 0 0 30 -3,-0.7 2,-0.6 -20,-0.2 -1,-0.2 -0.987 85.0-107.9-148.5 146.3 -17.8 17.4 -2.2 63 59 A R - 0 0 71 -2,-0.3 -18,-2.8 -3,-0.1 2,-0.7 -0.711 36.5-146.4 -72.0 118.3 -18.4 14.7 -4.8 64 60 A N E -c 45 0A 4 -2,-0.6 15,-3.6 13,-0.5 2,-0.5 -0.817 18.4-174.7 -90.0 117.0 -16.4 11.7 -3.6 65 61 A I E -ce 46 79A 0 -20,-2.9 -18,-2.8 -2,-0.7 2,-0.4 -0.959 5.9-161.1-116.8 119.1 -15.1 9.8 -6.5 66 62 A I E -ce 47 80A 0 13,-3.1 15,-2.8 -2,-0.5 2,-0.5 -0.850 7.2-146.1-104.6 134.4 -13.2 6.6 -5.9 67 63 A V E +ce 48 81A 11 -20,-3.0 -18,-1.5 -2,-0.4 2,-0.3 -0.873 33.7 146.6-102.3 123.7 -10.9 4.9 -8.4 68 64 A T - 0 0 15 13,-2.2 -2,-0.0 -2,-0.5 5,-0.0 -0.982 50.6-139.9-150.6 151.2 -10.8 1.1 -8.4 69 65 A R S S+ 0 0 216 -2,-0.3 2,-0.7 2,-0.0 13,-0.1 0.478 78.4 105.9 -87.9 -4.7 -10.3 -1.7 -11.0 70 66 A N > - 0 0 89 1,-0.1 3,-1.3 2,-0.1 -2,-0.1 -0.666 56.2-164.5 -79.4 111.1 -13.0 -3.6 -9.0 71 67 A E T 3 S+ 0 0 144 -2,-0.7 -1,-0.1 1,-0.3 9,-0.0 0.616 87.9 49.8 -75.8 -10.0 -16.2 -3.5 -11.1 72 68 A G T 3 S+ 0 0 52 2,-0.0 2,-0.4 0, 0.0 -1,-0.3 0.276 80.9 122.7-109.0 11.4 -18.4 -4.6 -8.2 73 69 A Y < + 0 0 33 -3,-1.3 2,-0.3 2,-0.0 -5,-0.1 -0.613 33.7 164.9 -79.4 125.4 -17.1 -2.0 -5.8 74 70 A H + 0 0 159 -2,-0.4 2,-0.3 5,-0.0 5,-0.1 -0.996 16.3 179.5-140.1 145.2 -19.8 0.3 -4.3 75 71 A V > - 0 0 33 3,-0.3 3,-1.6 -2,-0.3 -9,-0.1 -0.970 33.0-114.2-146.6 129.7 -20.0 2.8 -1.4 76 72 A E T 3 S+ 0 0 182 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 -0.354 101.5 21.0 -65.9 138.7 -23.0 4.9 -0.3 77 73 A G T 3 S+ 0 0 67 1,-0.3 -13,-0.5 -20,-0.1 2,-0.3 0.472 113.7 91.1 83.8 5.0 -22.5 8.7 -0.7 78 74 A C < - 0 0 23 -3,-1.6 -3,-0.3 -15,-0.1 2,-0.3 -0.930 67.5-134.6-133.1 152.2 -19.7 8.1 -3.1 79 75 A E E -e 65 0A 66 -15,-3.6 -13,-3.1 -2,-0.3 2,-0.4 -0.802 20.4-145.8-101.9 147.9 -19.2 7.7 -6.9 80 76 A V E +e 66 0A 26 -2,-0.3 2,-0.3 -15,-0.2 -13,-0.2 -0.941 17.5 176.6-119.8 134.3 -17.0 4.9 -8.4 81 77 A A E -e 67 0A 0 -15,-2.8 -13,-2.2 -2,-0.4 3,-0.1 -0.934 19.4-161.2-130.2 156.4 -14.8 5.1 -11.5 82 78 A H S S+ 0 0 40 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.276 71.4 19.5-123.0 11.6 -12.5 2.5 -13.0 83 79 A S S > S- 0 0 49 1,-0.1 4,-1.7 -14,-0.0 -1,-0.2 -0.977 79.0-100.2-171.1 160.9 -10.3 4.7 -15.3 84 80 A V H > S+ 0 0 15 -2,-0.3 4,-2.1 1,-0.2 3,-0.3 0.936 122.0 51.7 -53.3 -47.2 -9.0 8.2 -16.1 85 81 A E H > S+ 0 0 129 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.858 105.5 53.3 -64.2 -38.2 -11.6 8.4 -18.9 86 82 A E H > S+ 0 0 68 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.864 108.8 50.9 -66.4 -32.6 -14.5 7.4 -16.7 87 83 A V H X S+ 0 0 0 -4,-1.7 4,-1.8 -3,-0.3 -2,-0.2 0.917 109.0 50.8 -65.4 -45.9 -13.6 10.2 -14.3 88 84 A F H < S+ 0 0 14 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.885 110.1 50.2 -61.1 -39.4 -13.5 12.7 -17.1 89 85 A E H >< S+ 0 0 114 -4,-2.4 3,-1.6 1,-0.2 4,-0.2 0.971 112.7 45.9 -59.1 -53.5 -16.9 11.5 -18.2 90 86 A L H 3< S+ 0 0 48 -4,-2.6 -2,-0.2 1,-0.3 3,-0.2 0.756 122.4 37.2 -59.6 -29.0 -18.3 11.9 -14.6 91 87 A C T >< S+ 0 0 0 -4,-1.8 3,-2.0 1,-0.1 -1,-0.3 0.110 77.5 123.1-111.6 19.9 -16.7 15.3 -14.2 92 88 A K T < S+ 0 0 97 -3,-1.6 -88,-0.3 1,-0.3 -1,-0.1 0.786 81.5 39.0 -57.0 -32.2 -17.2 16.5 -17.8 93 89 A N T 3 S+ 0 0 150 -4,-0.2 -1,-0.3 -3,-0.2 2,-0.1 0.280 91.6 114.3 -99.0 5.2 -19.1 19.7 -16.6 94 90 A E < - 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