==== 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 3JWM . 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) . 18427.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 230 69.7 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 . 38 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.7 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 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 0 238 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -28.8 48.8 22.2 -21.9 2 -1 A H - 0 0 53 1,-0.1 4,-0.1 2,-0.1 89,-0.1 -0.711 360.0-164.1 -99.2 151.0 49.9 21.4 -18.3 3 0 A H + 0 0 177 -2,-0.3 2,-0.2 88,-0.2 -1,-0.1 0.555 61.0 90.2-112.6 -17.0 51.4 18.1 -17.2 4 1 A M S S- 0 0 5 83,-0.1 2,-0.5 1,-0.1 91,-0.2 -0.559 84.5-109.5 -79.0 146.0 51.2 18.3 -13.4 5 2 A R E -a 95 0A 107 89,-3.0 91,-2.8 -2,-0.2 2,-0.8 -0.684 29.3-144.9 -72.4 124.4 48.1 17.0 -11.6 6 3 A V E -a 96 0A 0 -2,-0.5 107,-3.0 105,-0.3 108,-1.5 -0.845 24.7-178.7 -96.0 106.3 46.2 20.1 -10.3 7 4 A S E -ab 97 114A 0 89,-2.9 91,-3.7 -2,-0.8 2,-0.4 -0.844 19.6-141.6-107.7 141.1 44.7 19.1 -6.9 8 5 A F E -ab 98 115A 0 106,-2.4 108,-2.7 -2,-0.4 2,-0.4 -0.810 9.7-164.7 -94.5 141.0 42.5 21.2 -4.6 9 6 A M E + b 0 116A 5 89,-2.9 2,-0.3 -2,-0.4 108,-0.2 -0.981 29.0 146.4-124.0 115.9 42.9 20.9 -0.9 10 7 A V E - b 0 117A 5 106,-2.3 108,-2.7 -2,-0.4 2,-0.4 -0.998 37.6-153.3-151.2 146.1 40.0 22.4 1.1 11 8 A A E + b 0 118A 16 -2,-0.3 2,-0.3 106,-0.2 108,-0.2 -0.994 29.3 167.3-117.0 130.3 37.9 22.0 4.2 12 9 A M E - b 0 119A 12 106,-3.2 108,-3.0 -2,-0.4 6,-0.2 -0.960 27.5-125.8-140.6 160.7 34.3 23.4 4.1 13 10 A D E > - b 0 120A 1 4,-1.6 3,-2.0 -2,-0.3 108,-0.2 -0.239 49.3 -80.3 -93.4-174.0 31.0 23.3 6.0 14 11 A E T 3 S+ 0 0 122 108,-1.4 109,-0.1 106,-0.6 107,-0.1 0.608 132.6 44.3 -70.1 -12.1 27.5 22.4 4.9 15 12 A N T 3 S- 0 0 97 107,-0.3 -1,-0.3 2,-0.1 108,-0.1 0.124 122.2-103.2-112.1 17.8 27.0 25.8 3.3 16 13 A R < + 0 0 49 -3,-2.0 114,-2.9 1,-0.2 2,-0.2 0.548 65.5 159.0 73.9 11.1 30.5 25.9 1.7 17 14 A V E +P 129 0B 4 112,-0.2 -4,-1.6 1,-0.2 112,-0.3 -0.459 12.0 162.9 -63.7 132.7 32.0 28.3 4.3 18 15 A I E + 0 0 17 110,-3.3 2,-0.3 1,-0.3 111,-0.2 0.462 59.5 28.8-122.0 -14.8 35.8 28.1 4.4 19 16 A G E -P 128 0B 8 109,-1.5 108,-2.7 5,-0.2 109,-2.0 -0.998 45.0-171.1-155.7 152.9 36.5 31.4 6.2 20 17 A K B > S-Q 23 0C 82 3,-2.6 3,-1.2 -2,-0.3 106,-0.1 -0.975 82.6 -11.2-145.4 127.0 35.5 34.1 8.7 21 18 A D T 3 S- 0 0 120 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.886 127.8 -55.7 47.9 46.4 37.3 37.4 9.4 22 19 A N T 3 S+ 0 0 93 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.759 123.4 89.4 60.2 28.3 40.3 36.2 7.3 23 20 A N B < S-Q 20 0C 108 -3,-1.2 -3,-2.6 30,-0.0 -1,-0.2 -0.873 87.4 -84.0-140.9 173.4 40.7 33.1 9.5 24 21 A L - 0 0 99 -2,-0.3 -5,-0.2 -5,-0.2 -6,-0.0 -0.686 30.4-146.3 -79.4 133.3 39.5 29.5 9.9 25 22 A P S S+ 0 0 28 0, 0.0 2,-0.3 0, 0.0 100,-0.1 0.520 77.0 46.1 -80.1 -5.3 36.1 29.2 11.6 26 23 A W - 0 0 18 98,-0.1 2,-0.6 2,-0.0 -2,-0.1 -0.958 69.6-135.0-137.5 153.4 36.9 25.9 13.4 27 24 A R + 0 0 179 -2,-0.3 0, 0.0 4,-0.0 0, 0.0 -0.956 36.2 154.7-107.3 115.3 39.7 24.3 15.3 28 25 A L >> + 0 0 6 -2,-0.6 4,-1.7 124,-0.1 3,-0.6 -0.676 13.5 176.2-141.0 81.2 40.3 20.7 14.1 29 26 A P H 3> S+ 0 0 39 0, 0.0 4,-1.8 0, 0.0 -1,-0.1 0.842 82.9 56.2 -56.0 -36.4 43.9 19.5 14.7 30 27 A S H 3> S+ 0 0 15 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.856 105.5 51.3 -65.7 -35.5 43.2 16.1 13.4 31 28 A E H <> S+ 0 0 12 -3,-0.6 4,-1.9 2,-0.2 -1,-0.2 0.878 108.5 51.5 -67.0 -40.8 42.1 17.6 10.1 32 29 A L H X S+ 0 0 108 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.861 106.8 55.0 -58.8 -40.4 45.3 19.6 9.9 33 30 A Q H X S+ 0 0 141 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.918 107.9 47.4 -62.5 -46.3 47.2 16.3 10.5 34 31 A Y H X S+ 0 0 26 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.866 111.1 53.3 -60.1 -39.8 45.5 14.7 7.5 35 32 A V H X S+ 0 0 18 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.915 110.1 45.4 -62.1 -45.5 46.3 17.8 5.4 36 33 A K H X S+ 0 0 113 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.922 113.1 50.6 -66.8 -44.4 50.0 17.7 6.2 37 34 A K H < S+ 0 0 163 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.907 115.0 42.9 -56.7 -45.9 50.2 13.9 5.6 38 35 A T H < S+ 0 0 30 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.828 119.2 41.0 -73.8 -33.9 48.5 14.2 2.2 39 36 A T H >< S+ 0 0 1 -4,-2.0 3,-1.7 -5,-0.2 -1,-0.2 0.591 82.3 126.7 -94.3 -12.9 50.4 17.3 0.9 40 37 A M T 3< S+ 0 0 68 -4,-1.5 21,-0.1 1,-0.3 20,-0.1 -0.175 76.2 16.5 -56.4 133.4 53.8 16.5 2.1 41 38 A G T 3 S+ 0 0 54 19,-1.1 -1,-0.3 1,-0.2 20,-0.2 0.537 110.2 99.4 82.1 10.0 56.6 16.6 -0.6 42 39 A H S < S- 0 0 31 -3,-1.7 -1,-0.2 52,-0.1 54,-0.1 -0.966 79.7 -95.9-132.5 143.9 54.3 18.6 -2.9 43 40 A P - 0 0 2 0, 0.0 54,-2.5 0, 0.0 2,-0.5 -0.229 30.2-144.7 -57.0 141.0 54.0 22.3 -3.8 44 41 A L E -cd 63 97A 0 18,-3.1 20,-2.9 52,-0.2 2,-0.6 -0.956 6.5-158.4-106.1 123.9 51.4 24.4 -2.0 45 42 A I E +cd 64 98A 0 52,-3.0 54,-2.9 -2,-0.5 55,-0.5 -0.912 22.6 173.2-103.5 114.0 49.7 27.2 -4.0 46 43 A M E -c 65 0A 0 18,-2.9 20,-2.6 -2,-0.6 55,-0.2 -0.945 32.6-117.1-126.7 142.2 48.2 29.8 -1.7 47 44 A G E > -c 66 0A 6 53,-2.9 4,-2.7 -2,-0.4 5,-0.2 -0.386 35.8-110.9 -68.9 151.7 46.6 33.2 -2.2 48 45 A R H > S+ 0 0 86 18,-1.9 4,-2.0 1,-0.2 5,-0.2 0.899 118.8 46.9 -51.4 -47.7 48.4 36.2 -0.7 49 46 A K H > S+ 0 0 113 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.955 110.3 52.3 -61.9 -52.4 45.8 36.7 2.0 50 47 A N H >> S+ 0 0 42 1,-0.2 3,-0.8 2,-0.2 4,-0.7 0.940 111.4 48.8 -43.4 -54.3 45.7 33.0 2.9 51 48 A Y H >X S+ 0 0 8 -4,-2.7 4,-2.8 1,-0.2 3,-1.3 0.866 104.4 55.6 -60.1 -43.4 49.5 33.0 3.4 52 49 A E H 3< S+ 0 0 97 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.743 100.0 60.5 -68.3 -23.3 49.8 36.1 5.6 53 50 A A H << S+ 0 0 51 -4,-1.4 -1,-0.3 -3,-0.8 -2,-0.2 0.766 112.4 40.6 -68.3 -27.5 47.4 34.6 8.1 54 51 A I H << S- 0 0 68 -3,-1.3 -2,-0.2 -4,-0.7 -3,-0.1 0.933 87.1-167.7 -81.3 -58.3 50.0 31.8 8.4 55 52 A G < + 0 0 50 -4,-2.8 -3,-0.1 1,-0.1 -4,-0.1 0.239 57.2 62.2 90.8 -12.5 53.0 34.1 8.3 56 53 A R S S- 0 0 187 -5,-0.3 20,-0.1 18,-0.0 -1,-0.1 -0.993 87.8 -94.4-144.9 152.0 55.6 31.3 7.8 57 54 A P - 0 0 50 0, 0.0 20,-0.1 0, 0.0 5,-0.1 -0.341 36.1-123.3 -62.7 141.0 56.5 28.7 5.2 58 55 A L > - 0 0 50 1,-0.1 3,-0.8 3,-0.1 -14,-0.1 -0.803 37.5-117.3 -83.6 124.3 55.2 25.2 5.7 59 56 A P T 3 S+ 0 0 94 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.143 87.5 27.0 -67.7 155.1 58.2 22.8 5.9 60 57 A G T 3 S+ 0 0 57 1,-0.1 -19,-1.1 -20,-0.1 2,-0.3 0.496 108.8 76.1 79.0 6.1 58.9 20.0 3.4 61 58 A R S < S- 0 0 25 -3,-0.8 2,-0.5 -20,-0.2 -1,-0.1 -0.982 86.0-104.1-144.3 150.5 57.0 21.6 0.5 62 59 A R - 0 0 70 -2,-0.3 -18,-3.1 -3,-0.1 2,-0.6 -0.686 36.0-148.3 -71.9 123.4 57.5 24.4 -2.0 63 60 A N E -c 44 0A 4 -2,-0.5 15,-3.1 13,-0.4 2,-0.5 -0.883 16.1-173.9 -98.6 116.2 55.4 27.4 -0.8 64 61 A I E -ce 45 78A 0 -20,-2.9 -18,-2.9 -2,-0.6 2,-0.5 -0.949 7.4-158.3-116.6 119.5 54.1 29.4 -3.8 65 62 A I E -ce 46 79A 0 13,-2.9 15,-2.8 -2,-0.5 2,-0.6 -0.839 6.6-147.5-101.7 129.6 52.2 32.7 -3.1 66 63 A V E +ce 47 80A 11 -20,-2.6 -18,-1.9 -2,-0.5 2,-0.3 -0.865 34.5 144.8-102.7 119.2 49.8 34.1 -5.7 67 64 A T - 0 0 17 13,-2.1 5,-0.0 -2,-0.6 -2,-0.0 -0.960 52.9-135.3-147.7 156.6 49.6 37.9 -5.8 68 65 A R S S+ 0 0 212 -2,-0.3 2,-0.6 2,-0.0 13,-0.1 0.595 77.2 108.4 -86.8 -13.7 49.2 40.7 -8.3 69 66 A N > - 0 0 90 1,-0.2 3,-1.2 2,-0.1 -2,-0.1 -0.535 54.9-163.7 -70.8 112.1 52.0 42.6 -6.5 70 67 A E T 3 S+ 0 0 144 -2,-0.6 -1,-0.2 1,-0.2 11,-0.0 0.593 88.8 47.0 -75.9 -11.6 55.0 42.6 -8.8 71 68 A G T 3 S+ 0 0 51 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 0.215 81.6 127.9-111.0 12.6 57.4 43.6 -5.9 72 69 A Y < + 0 0 27 -3,-1.2 2,-0.3 2,-0.0 -5,-0.1 -0.540 30.4 169.1 -75.2 131.0 56.1 41.1 -3.3 73 70 A H + 0 0 159 -2,-0.3 2,-0.3 5,-0.0 5,-0.1 -0.998 15.6 177.4-143.8 142.3 58.7 39.0 -1.6 74 71 A V > - 0 0 39 3,-0.4 3,-1.5 -2,-0.3 2,-0.1 -0.969 36.1-111.6-144.0 130.7 58.8 36.6 1.4 75 72 A E T 3 S+ 0 0 190 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 -0.369 101.8 16.9 -65.1 133.6 61.9 34.5 2.5 76 73 A G T 3 S+ 0 0 62 1,-0.2 -13,-0.4 -2,-0.1 2,-0.3 0.588 112.5 93.8 81.2 12.0 61.5 30.8 2.0 77 74 A C < - 0 0 21 -3,-1.5 -3,-0.4 -15,-0.1 2,-0.3 -0.976 66.5-135.9-134.9 147.0 58.6 31.3 -0.4 78 75 A E E -e 64 0A 68 -15,-3.1 -13,-2.9 -2,-0.3 2,-0.5 -0.744 20.7-140.4 -98.7 152.3 58.2 31.5 -4.2 79 76 A V E +e 65 0A 26 -2,-0.3 2,-0.3 -15,-0.2 -13,-0.2 -0.953 18.5 179.7-121.6 126.2 56.0 34.2 -5.8 80 77 A A E -e 66 0A 0 -15,-2.8 -13,-2.1 -2,-0.5 3,-0.1 -0.917 15.1-166.2-120.6 152.8 53.7 33.8 -8.8 81 78 A H S S+ 0 0 40 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.370 70.2 19.1-118.9 2.8 51.4 36.4 -10.3 82 79 A S S > S- 0 0 47 1,-0.1 4,-1.7 -14,-0.0 5,-0.1 -0.973 79.6 -99.9-161.1 167.3 49.2 34.3 -12.6 83 80 A V H > S+ 0 0 15 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 0.949 121.9 51.1 -57.2 -49.2 47.9 30.8 -13.3 84 81 A E H > S+ 0 0 130 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.862 106.3 52.8 -61.6 -39.5 50.5 30.4 -16.1 85 82 A E H > S+ 0 0 64 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.887 109.0 50.3 -64.9 -39.3 53.5 31.5 -13.9 86 83 A V H X S+ 0 0 0 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.924 110.9 49.7 -60.0 -46.1 52.5 28.8 -11.4 87 84 A F H < S+ 0 0 19 -4,-2.2 4,-0.3 2,-0.2 -2,-0.2 0.910 111.2 48.5 -60.1 -45.5 52.4 26.3 -14.3 88 85 A E H >< S+ 0 0 115 -4,-2.9 3,-1.1 1,-0.2 4,-0.2 0.940 112.6 48.4 -56.3 -48.9 55.8 27.5 -15.4 89 86 A L H 3< S+ 0 0 53 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.749 121.5 36.4 -63.9 -25.8 57.2 27.2 -11.8 90 87 A C T >< S+ 0 0 0 -4,-1.6 3,-2.0 -5,-0.2 -1,-0.2 0.174 76.3 122.6-114.4 16.2 55.6 23.7 -11.5 91 88 A K T < S+ 0 0 112 -3,-1.1 -88,-0.2 -4,-0.3 -1,-0.1 0.808 83.4 38.6 -51.4 -36.2 56.1 22.3 -15.0 92 89 A N T 3 S+ 0 0 151 -4,-0.2 -1,-0.3 -3,-0.2 2,-0.1 0.394 92.1 111.4 -95.3 0.5 58.1 19.3 -13.8 93 90 A E < - 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