==== 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 3SA2 . 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) . 18065.0 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 . 53 16.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 15.2 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 . 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 . 44 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 7.9 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 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 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 0 223 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -36.3 49.5 22.3 -24.0 2 -1 A H - 0 0 51 1,-0.1 89,-0.1 2,-0.1 86,-0.0 -0.715 360.0-166.6 -95.1 147.3 50.3 21.7 -20.3 3 0 A H + 0 0 168 -2,-0.3 2,-0.2 88,-0.2 -1,-0.1 0.495 55.3 93.5-117.0 -7.2 51.5 18.2 -19.1 4 1 A M S S- 0 0 5 83,-0.1 2,-0.4 1,-0.1 91,-0.3 -0.572 82.6-108.0 -81.9 148.2 51.3 18.3 -15.3 5 2 A R E -a 95 0A 93 89,-3.3 91,-2.8 -2,-0.2 2,-0.8 -0.688 30.8-145.2 -72.5 128.0 48.2 17.0 -13.5 6 3 A V E -a 96 0A 0 -2,-0.4 107,-3.3 105,-0.3 108,-1.6 -0.888 24.2-178.7 -99.4 108.2 46.3 20.1 -12.2 7 4 A S E -ab 97 114A 0 89,-2.9 91,-3.4 -2,-0.8 2,-0.4 -0.875 20.1-141.3-108.5 140.6 44.7 19.1 -8.9 8 5 A F E -ab 98 115A 0 106,-2.5 108,-2.9 -2,-0.4 2,-0.5 -0.836 10.8-164.4 -93.9 136.7 42.5 21.2 -6.6 9 6 A M E + b 0 116A 4 89,-2.8 2,-0.3 -2,-0.4 108,-0.2 -0.986 29.1 145.4-120.5 118.4 43.0 20.9 -2.9 10 7 A V E - b 0 117A 6 106,-2.2 108,-2.5 -2,-0.5 2,-0.4 -0.998 38.9-152.7-154.3 145.0 40.1 22.4 -0.9 11 8 A A E + b 0 118A 18 -2,-0.3 2,-0.3 106,-0.2 108,-0.2 -0.996 29.9 169.3-117.8 128.6 37.9 22.0 2.2 12 9 A M E - b 0 119A 14 106,-2.8 108,-3.0 -2,-0.4 6,-0.2 -0.964 26.6-124.7-138.0 157.5 34.4 23.4 2.0 13 10 A D E > - b 0 120A 2 4,-2.0 3,-2.6 -2,-0.3 108,-0.2 -0.256 49.3 -79.3 -90.9-176.9 31.1 23.4 4.0 14 11 A E T 3 S+ 0 0 123 108,-1.7 109,-0.1 106,-0.8 107,-0.1 0.617 133.9 43.0 -62.3 -15.4 27.6 22.4 2.9 15 12 A N T 3 S- 0 0 92 107,-0.3 -1,-0.3 2,-0.1 108,-0.1 0.084 122.8-102.8-113.7 21.3 27.2 25.9 1.1 16 13 A R < + 0 0 51 -3,-2.6 114,-2.9 1,-0.2 2,-0.3 0.614 66.1 159.2 69.8 14.7 30.7 25.8 -0.4 17 14 A V E +P 129 0B 5 112,-0.2 -4,-2.0 1,-0.2 112,-0.3 -0.546 11.8 162.6 -67.8 130.3 32.0 28.3 2.2 18 15 A I E + 0 0 16 110,-2.8 2,-0.3 -2,-0.3 111,-0.2 0.484 59.0 31.7-118.5 -16.9 35.8 28.1 2.4 19 16 A G E -P 128 0B 8 109,-1.7 108,-2.4 5,-0.2 109,-2.1 -0.984 45.3-171.9-151.2 153.5 36.6 31.4 4.1 20 17 A K B > S-Q 23 0C 95 3,-2.5 3,-1.7 -2,-0.3 106,-0.1 -0.979 81.7 -13.5-144.8 128.2 35.5 34.1 6.6 21 18 A D T 3 S- 0 0 129 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.853 127.1 -54.2 45.2 46.9 37.3 37.4 7.2 22 19 A N T 3 S+ 0 0 102 1,-0.2 -1,-0.3 0, 0.0 2,-0.2 0.709 125.1 80.5 63.9 25.8 40.4 36.3 5.3 23 20 A N B < S-Q 20 0C 113 -3,-1.7 -3,-2.5 30,-0.0 -1,-0.2 -0.832 90.5 -76.8-142.4-179.0 40.8 33.2 7.4 24 21 A L - 0 0 110 -2,-0.2 -5,-0.2 -5,-0.2 -6,-0.0 -0.702 29.8-144.6 -84.4 135.6 39.4 29.6 7.8 25 22 A P S S+ 0 0 29 0, 0.0 2,-0.3 0, 0.0 100,-0.1 0.638 79.9 35.3 -76.2 -12.7 36.0 29.4 9.5 26 23 A W - 0 0 22 98,-0.1 2,-0.5 2,-0.0 -2,-0.1 -0.841 69.8-132.5-133.5 170.0 36.8 26.1 11.3 27 24 A R + 0 0 171 -2,-0.3 0, 0.0 124,-0.0 0, 0.0 -0.968 29.8 160.5-128.9 112.9 39.7 24.3 12.9 28 25 A L > - 0 0 11 -2,-0.5 4,-1.9 1,-0.1 3,-0.2 -0.799 12.3-179.2-132.8 91.2 40.3 20.6 12.0 29 26 A P H > S+ 0 0 35 0, 0.0 4,-1.8 0, 0.0 -1,-0.1 0.868 86.1 53.7 -56.5 -40.1 43.9 19.5 12.8 30 27 A S H > S+ 0 0 30 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.869 107.6 50.2 -63.0 -38.4 43.2 16.0 11.4 31 28 A E H > S+ 0 0 16 -3,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.870 108.4 53.6 -66.9 -38.8 42.0 17.5 8.1 32 29 A L H X S+ 0 0 85 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.869 105.7 53.4 -60.3 -39.8 45.2 19.5 7.9 33 30 A Q H X S+ 0 0 114 -4,-1.8 4,-2.9 2,-0.2 -2,-0.2 0.889 106.8 51.1 -65.5 -40.0 47.3 16.4 8.4 34 31 A Y H X S+ 0 0 28 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.903 109.6 51.9 -59.2 -43.1 45.5 14.8 5.4 35 32 A V H X S+ 0 0 15 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.917 111.7 45.4 -57.4 -46.9 46.4 17.9 3.5 36 33 A K H X S+ 0 0 78 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.947 114.2 48.8 -64.0 -48.8 50.1 17.7 4.5 37 34 A K H < S+ 0 0 148 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.894 115.4 43.8 -56.6 -44.1 50.2 13.9 3.7 38 35 A T H < S+ 0 0 29 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.838 120.3 38.6 -74.4 -33.4 48.5 14.4 0.3 39 36 A T H >< S+ 0 0 0 -4,-2.0 3,-1.8 -5,-0.2 -1,-0.2 0.552 80.4 128.4 -97.6 -9.0 50.5 17.4 -0.9 40 37 A M T 3< S+ 0 0 121 -4,-1.6 21,-0.1 1,-0.3 20,-0.1 -0.204 79.8 11.4 -55.8 132.6 54.0 16.6 0.4 41 38 A G T 3 S+ 0 0 59 19,-1.3 -1,-0.3 18,-0.2 20,-0.2 0.588 109.0 100.1 77.3 13.2 56.7 16.8 -2.2 42 39 A H S < S- 0 0 42 -3,-1.8 -1,-0.2 18,-0.1 54,-0.1 -0.950 80.4 -94.1-129.6 148.6 54.4 18.6 -4.8 43 40 A P - 0 0 1 0, 0.0 54,-2.6 0, 0.0 2,-0.5 -0.337 31.4-147.0 -66.2 140.9 54.1 22.3 -5.7 44 41 A L E -cd 63 97A 0 18,-2.7 20,-2.8 52,-0.2 2,-0.6 -0.950 6.6-159.0-105.2 125.7 51.4 24.4 -4.0 45 42 A I E +cd 64 98A 0 52,-3.0 54,-3.0 -2,-0.5 55,-0.4 -0.929 21.2 175.8-104.7 115.9 49.9 27.1 -6.0 46 43 A M E -c 65 0A 0 18,-3.1 20,-2.6 -2,-0.6 55,-0.3 -0.961 32.6-114.1-132.6 142.7 48.3 29.8 -3.8 47 44 A G E > -c 66 0A 5 53,-3.3 4,-2.8 -2,-0.4 5,-0.2 -0.330 38.0-111.4 -62.3 150.1 46.6 33.1 -4.2 48 45 A R H > S+ 0 0 93 18,-1.9 4,-2.2 1,-0.2 5,-0.2 0.895 119.2 47.6 -50.9 -47.4 48.5 36.1 -2.8 49 46 A K H > S+ 0 0 109 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.916 111.1 50.9 -61.4 -47.0 45.8 36.6 -0.0 50 47 A N H > S+ 0 0 40 1,-0.2 4,-1.9 2,-0.2 3,-0.5 0.952 111.5 48.5 -52.5 -53.6 45.9 32.9 0.8 51 48 A Y H X S+ 0 0 12 -4,-2.8 4,-3.0 1,-0.2 5,-0.3 0.891 108.3 52.2 -56.4 -45.1 49.7 32.9 1.1 52 49 A E H < S+ 0 0 93 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.793 108.5 51.4 -69.0 -25.9 49.9 36.0 3.4 53 50 A A H < S+ 0 0 52 -4,-1.6 -1,-0.2 -3,-0.5 -2,-0.2 0.880 109.4 49.8 -72.7 -40.5 47.4 34.5 5.8 54 51 A I H < S- 0 0 42 -4,-1.9 -2,-0.2 -5,-0.2 -3,-0.1 0.976 94.9-164.6 -59.0 -55.1 49.5 31.3 5.9 55 52 A G < + 0 0 53 -4,-3.0 -3,-0.1 -5,-0.1 -1,-0.1 0.322 51.5 50.7 96.9 -5.1 52.4 33.6 6.6 56 53 A R S S- 0 0 142 -5,-0.3 2,-0.2 20,-0.0 20,-0.1 -0.985 90.1 -87.7-157.5 152.0 55.4 31.3 5.9 57 54 A P - 0 0 54 0, 0.0 20,-0.1 0, 0.0 5,-0.0 -0.483 43.8-124.6 -63.4 135.7 56.7 28.9 3.2 58 55 A L > - 0 0 23 -2,-0.2 3,-0.7 1,-0.1 -14,-0.1 -0.746 34.4-111.2 -84.0 127.0 55.4 25.4 3.8 59 56 A P T 3 S+ 0 0 98 0, 0.0 -18,-0.2 0, 0.0 3,-0.1 -0.148 89.5 17.7 -64.3 149.9 58.4 22.9 4.1 60 57 A G T 3 S+ 0 0 68 1,-0.2 -19,-1.3 -20,-0.1 2,-0.3 0.721 107.7 85.9 68.3 25.9 59.3 20.3 1.4 61 58 A R S < S- 0 0 41 -3,-0.7 2,-0.6 -20,-0.2 -1,-0.2 -0.988 83.9-106.1-150.5 147.4 57.2 21.8 -1.4 62 59 A R - 0 0 73 -2,-0.3 -18,-2.7 -3,-0.1 2,-0.7 -0.710 37.2-148.2 -71.5 120.1 57.7 24.5 -4.1 63 60 A N E -c 44 0A 4 -2,-0.6 15,-3.7 13,-0.4 2,-0.6 -0.855 16.8-174.6 -96.3 114.7 55.6 27.4 -2.9 64 61 A I E -ce 45 78A 0 -20,-2.8 -18,-3.1 -2,-0.7 2,-0.4 -0.944 6.4-161.3-115.7 117.6 54.2 29.4 -5.8 65 62 A I E -ce 46 79A 0 13,-3.0 15,-2.9 -2,-0.6 2,-0.6 -0.832 8.3-146.0-101.2 133.3 52.3 32.6 -5.1 66 63 A V E +ce 47 80A 11 -20,-2.6 -18,-1.9 -2,-0.4 2,-0.3 -0.885 35.1 144.4-105.7 118.4 49.9 34.1 -7.7 67 64 A T - 0 0 16 13,-2.2 -2,-0.0 -2,-0.6 -20,-0.0 -0.968 52.7-137.9-148.9 154.6 49.8 37.9 -7.8 68 65 A R S S+ 0 0 217 -2,-0.3 2,-0.8 3,-0.0 13,-0.1 0.547 78.8 105.8 -88.9 -11.8 49.4 40.8 -10.3 69 66 A N > - 0 0 87 1,-0.2 3,-1.3 2,-0.1 -2,-0.1 -0.608 54.2-167.4 -73.1 105.8 52.1 42.6 -8.4 70 67 A E T 3 S+ 0 0 139 -2,-0.8 -1,-0.2 1,-0.3 9,-0.0 0.553 86.8 53.6 -74.8 -7.4 55.3 42.5 -10.6 71 68 A G T 3 S+ 0 0 52 2,-0.0 2,-0.3 -3,-0.0 -1,-0.3 0.382 80.4 122.4-102.3 1.7 57.4 43.7 -7.7 72 69 A Y < + 0 0 28 -3,-1.3 2,-0.3 2,-0.0 -5,-0.1 -0.487 33.1 167.5 -72.0 126.8 56.2 41.1 -5.2 73 70 A H - 0 0 161 -2,-0.3 2,-0.4 5,-0.0 5,-0.1 -0.998 14.0-176.4-140.9 138.3 58.9 38.9 -3.6 74 71 A V > - 0 0 37 3,-0.4 3,-1.7 -2,-0.3 2,-0.1 -0.996 34.0-111.0-134.6 131.2 59.0 36.4 -0.7 75 72 A E T 3 S+ 0 0 188 -2,-0.4 3,-0.1 1,-0.3 -2,-0.0 -0.360 103.4 11.9 -57.1 128.3 62.0 34.6 0.7 76 73 A G T 3 S+ 0 0 64 1,-0.2 -13,-0.4 -2,-0.1 2,-0.3 0.610 112.8 98.3 79.4 15.2 61.8 30.8 -0.1 77 74 A C < - 0 0 22 -3,-1.7 -3,-0.4 -15,-0.1 2,-0.3 -0.957 65.0-133.8-135.2 148.6 58.9 31.3 -2.5 78 75 A E E -e 64 0A 65 -15,-3.7 -13,-3.0 -2,-0.3 2,-0.5 -0.785 21.2-144.1-101.6 149.7 58.3 31.5 -6.2 79 76 A V E +e 65 0A 27 -2,-0.3 2,-0.3 -15,-0.2 -13,-0.2 -0.956 18.0 177.2-122.1 126.7 56.1 34.2 -7.7 80 77 A A E -e 66 0A 0 -15,-2.9 -13,-2.2 -2,-0.5 3,-0.1 -0.909 17.5-164.4-123.6 156.4 53.9 33.8 -10.8 81 78 A H S S+ 0 0 38 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.303 71.1 18.5-123.4 4.1 51.5 36.4 -12.3 82 79 A S S > S- 0 0 48 1,-0.1 4,-2.0 -14,-0.0 -1,-0.2 -0.985 79.2 -99.6-164.0 167.6 49.4 34.2 -14.5 83 80 A V H > S+ 0 0 13 -2,-0.3 4,-2.6 2,-0.2 5,-0.1 0.918 121.8 51.1 -56.9 -46.4 48.2 30.7 -15.3 84 81 A E H > S+ 0 0 128 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.872 107.2 52.3 -65.5 -39.0 50.7 30.4 -18.1 85 82 A E H > S+ 0 0 67 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.900 109.7 49.5 -63.3 -41.2 53.6 31.6 -15.9 86 83 A V H X S+ 0 0 0 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.942 110.8 50.7 -59.5 -46.3 52.6 28.8 -13.4 87 84 A F H < S+ 0 0 15 -4,-2.6 -2,-0.2 2,-0.2 -1,-0.2 0.875 110.5 48.9 -60.6 -40.6 52.5 26.3 -16.3 88 85 A E H >< S+ 0 0 117 -4,-2.6 3,-1.4 1,-0.2 -2,-0.2 0.964 112.7 46.9 -60.2 -54.5 56.0 27.5 -17.4 89 86 A L H 3< S+ 0 0 52 -4,-2.7 3,-0.2 1,-0.3 -2,-0.2 0.778 122.0 37.4 -56.0 -30.1 57.4 27.2 -13.8 90 87 A C T >< S+ 0 0 0 -4,-1.9 3,-1.8 -5,-0.2 -1,-0.3 0.130 77.0 121.6-111.8 19.9 55.8 23.7 -13.4 91 88 A K T < S+ 0 0 112 -3,-1.4 -88,-0.2 1,-0.3 -1,-0.1 0.748 81.5 40.5 -59.4 -26.7 56.3 22.4 -16.9 92 89 A N T 3 S+ 0 0 149 -3,-0.2 -1,-0.3 -4,-0.2 2,-0.2 0.329 91.5 108.4-104.1 3.6 58.3 19.3 -15.7 93 90 A E < - 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