==== 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 3JWC . 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) . 18260.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 235 71.2 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 . 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 . 28 8.5 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 . 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 0 233 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -41.1 48.8 22.2 -21.5 2 -1 A H - 0 0 53 1,-0.1 89,-0.1 2,-0.1 86,-0.0 -0.472 360.0-158.4 -83.6 160.1 50.2 21.6 -18.0 3 0 A H + 0 0 176 88,-0.2 2,-0.2 84,-0.2 -1,-0.1 0.531 59.5 94.1-120.4 -13.0 51.5 18.2 -16.8 4 1 A M S S- 0 0 4 83,-0.1 2,-0.4 1,-0.1 91,-0.2 -0.577 83.5-107.4 -78.8 144.1 51.4 18.4 -12.9 5 2 A R E -a 95 0A 99 89,-3.0 91,-2.8 -2,-0.2 2,-0.8 -0.627 30.7-144.5 -72.0 125.9 48.3 17.0 -11.2 6 3 A V E -a 96 0A 0 -2,-0.4 107,-2.9 105,-0.3 108,-1.6 -0.841 24.0-178.5 -97.4 108.6 46.3 20.0 -9.8 7 4 A S E -ab 97 114A 0 89,-2.8 91,-3.6 -2,-0.8 2,-0.4 -0.844 20.2-142.1-109.6 143.8 44.7 19.1 -6.5 8 5 A F E -ab 98 115A 0 106,-2.6 108,-3.2 -2,-0.4 2,-0.5 -0.878 10.4-165.2 -99.0 136.2 42.5 21.1 -4.2 9 6 A M E + b 0 116A 5 89,-2.8 2,-0.3 -2,-0.4 108,-0.2 -0.982 28.8 147.8-120.1 115.2 42.9 20.7 -0.4 10 7 A V E - b 0 117A 9 106,-2.5 108,-2.8 -2,-0.5 2,-0.4 -1.000 37.4-156.3-152.3 144.6 40.0 22.2 1.4 11 8 A A E + b 0 118A 17 -2,-0.3 2,-0.3 106,-0.2 108,-0.2 -0.997 28.7 165.5-119.5 126.8 37.8 21.9 4.6 12 9 A M E - b 0 119A 11 106,-3.0 108,-3.0 -2,-0.4 6,-0.2 -0.937 26.2-126.9-138.1 162.4 34.3 23.3 4.5 13 10 A D E > - b 0 120A 2 4,-1.5 3,-1.9 -2,-0.3 108,-0.2 -0.202 49.9 -73.1 -97.0-170.5 31.0 23.2 6.4 14 11 A E T 3 S+ 0 0 117 108,-1.4 109,-0.1 106,-0.5 107,-0.1 0.645 134.2 40.7 -59.8 -19.1 27.4 22.4 5.5 15 12 A N T 3 S- 0 0 95 107,-0.3 -1,-0.3 2,-0.1 108,-0.1 0.157 121.8-100.5-118.8 18.1 27.1 25.7 3.7 16 13 A R < + 0 0 53 -3,-1.9 114,-2.7 1,-0.3 2,-0.2 0.560 66.8 159.5 74.2 13.8 30.5 25.8 2.0 17 14 A V E +P 129 0B 5 112,-0.2 -4,-1.5 1,-0.1 112,-0.3 -0.470 11.8 162.2 -66.2 131.9 32.0 28.1 4.7 18 15 A I E + 0 0 19 110,-3.2 2,-0.3 1,-0.3 111,-0.2 0.484 58.9 28.1-123.9 -14.4 35.8 28.0 4.8 19 16 A G E -P 128 0B 8 109,-1.4 108,-2.4 5,-0.2 109,-1.9 -0.997 46.7-168.1-154.3 155.0 36.6 31.2 6.7 20 17 A K B > S-Q 23 0C 80 3,-2.8 3,-1.1 -2,-0.3 106,-0.1 -0.971 80.5 -11.8-145.9 124.1 35.6 33.9 9.2 21 18 A D T 3 S- 0 0 128 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.888 127.3 -54.4 51.5 49.1 37.3 37.2 9.9 22 19 A N T 3 S+ 0 0 101 1,-0.2 -1,-0.3 0, 0.0 2,-0.3 0.758 126.3 82.7 55.6 31.0 40.3 36.2 7.8 23 20 A N B < S-Q 20 0C 108 -3,-1.1 -3,-2.8 31,-0.0 -1,-0.2 -0.867 90.3 -76.2-144.1 176.5 40.8 33.1 9.9 24 21 A L - 0 0 100 -2,-0.3 -5,-0.2 -5,-0.2 -6,-0.0 -0.611 30.6-145.5 -75.5 138.6 39.5 29.5 10.3 25 22 A P S S+ 0 0 22 0, 0.0 2,-0.3 0, 0.0 100,-0.1 0.560 78.1 38.0 -82.1 -7.9 36.0 29.2 11.9 26 23 A W - 0 0 23 98,-0.1 2,-0.6 2,-0.0 -2,-0.1 -0.946 69.2-132.4-142.2 158.1 36.9 25.9 13.8 27 24 A R + 0 0 184 -2,-0.3 0, 0.0 4,-0.0 0, 0.0 -0.963 35.2 155.7-115.7 115.8 39.7 24.2 15.6 28 25 A L >> + 0 0 4 -2,-0.6 4,-1.6 124,-0.1 3,-0.9 -0.671 13.7 179.0-143.4 79.6 40.2 20.6 14.5 29 26 A P H 3> S+ 0 0 28 0, 0.0 4,-1.7 0, 0.0 -1,-0.1 0.803 82.3 56.5 -57.2 -36.8 43.8 19.5 15.2 30 27 A S H 3> S+ 0 0 31 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.852 105.5 50.4 -63.3 -38.3 43.2 16.0 13.8 31 28 A E H <> S+ 0 0 12 -3,-0.9 4,-2.3 1,-0.2 -1,-0.2 0.864 107.8 54.7 -69.4 -38.4 42.1 17.4 10.5 32 29 A L H X S+ 0 0 96 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.868 106.0 52.0 -57.2 -41.2 45.3 19.5 10.4 33 30 A Q H X S+ 0 0 109 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.907 109.1 49.4 -65.9 -42.0 47.3 16.3 10.9 34 31 A Y H X S+ 0 0 22 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.901 111.7 49.8 -58.4 -45.8 45.5 14.7 7.9 35 32 A V H X S+ 0 0 18 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.920 112.1 46.5 -58.1 -47.8 46.3 17.9 5.9 36 33 A K H X S+ 0 0 94 -4,-2.6 4,-1.2 1,-0.2 -2,-0.2 0.883 113.8 49.9 -64.8 -38.9 50.0 17.8 6.9 37 34 A K H < S+ 0 0 158 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.902 114.2 42.9 -64.6 -45.5 50.2 14.1 6.1 38 35 A T H < S+ 0 0 32 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.805 118.7 42.0 -75.2 -32.2 48.6 14.4 2.7 39 36 A T H >< S+ 0 0 0 -4,-2.0 3,-1.9 -5,-0.2 -1,-0.2 0.620 81.7 125.8 -93.1 -14.5 50.4 17.5 1.4 40 37 A M T 3< S+ 0 0 67 -4,-1.2 21,-0.1 1,-0.3 20,-0.1 -0.152 78.2 14.5 -53.3 131.3 53.9 16.6 2.7 41 38 A G T 3 S+ 0 0 56 19,-1.5 -1,-0.3 1,-0.2 20,-0.2 0.531 110.2 97.5 81.9 8.1 56.6 16.7 0.1 42 39 A H S < S- 0 0 38 -3,-1.9 -1,-0.2 18,-0.1 54,-0.1 -0.953 81.6 -94.3-129.5 146.8 54.3 18.6 -2.4 43 40 A P - 0 0 2 0, 0.0 54,-2.7 0, 0.0 2,-0.5 -0.296 30.8-143.9 -62.6 139.6 54.0 22.3 -3.2 44 41 A L E -cd 63 97A 0 18,-3.1 20,-2.8 52,-0.2 2,-0.6 -0.928 7.7-157.6-100.3 124.8 51.4 24.4 -1.4 45 42 A I E +cd 64 98A 0 52,-3.1 54,-2.9 -2,-0.5 55,-0.5 -0.918 21.4 176.1-105.4 114.5 49.7 27.1 -3.5 46 43 A M E -cd 65 100A 0 18,-3.0 20,-3.0 -2,-0.6 55,-0.2 -0.953 31.6-121.5-126.9 137.0 48.3 29.8 -1.2 47 44 A G E > -c 66 0A 6 53,-3.1 4,-2.8 -2,-0.4 5,-0.2 -0.384 38.3-109.5 -64.3 151.5 46.6 33.2 -1.8 48 45 A R H > S+ 0 0 91 18,-2.1 4,-2.4 1,-0.2 5,-0.2 0.889 120.1 48.1 -51.7 -43.9 48.4 36.1 -0.2 49 46 A K H > S+ 0 0 106 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.900 110.4 51.2 -69.2 -39.6 45.7 36.5 2.4 50 47 A N H > S+ 0 0 36 1,-0.2 4,-1.5 2,-0.2 3,-0.3 0.963 112.1 48.4 -56.2 -51.1 45.7 32.8 3.2 51 48 A Y H X S+ 0 0 12 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.892 107.2 52.6 -59.7 -45.8 49.5 32.9 3.6 52 49 A E H < S+ 0 0 94 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.837 106.5 53.2 -66.3 -33.0 49.7 35.9 5.9 53 50 A A H < S+ 0 0 54 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.864 109.0 50.1 -63.5 -40.1 47.1 34.5 8.4 54 51 A I H < S- 0 0 62 -4,-1.5 -2,-0.2 -3,-0.2 -1,-0.2 0.945 94.3-162.8 -64.0 -49.4 49.3 31.3 8.6 55 52 A G < + 0 0 51 -4,-2.6 -1,-0.1 -5,-0.1 -3,-0.1 -0.025 52.7 51.5 99.9 -29.4 52.3 33.5 9.2 56 53 A R S S- 0 0 176 -5,-0.2 2,-0.1 20,-0.0 20,-0.1 -0.951 90.5 -88.3-138.2 154.8 55.3 31.2 8.5 57 54 A P - 0 0 46 0, 0.0 20,-0.1 0, 0.0 5,-0.1 -0.427 46.3-120.7 -59.0 136.9 56.5 28.9 5.7 58 55 A L > - 0 0 42 -2,-0.1 3,-0.9 1,-0.1 -14,-0.1 -0.745 33.3-114.2 -85.0 123.7 55.1 25.4 6.2 59 56 A P T 3 S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.122 89.0 19.5 -60.6 149.3 58.0 22.8 6.6 60 57 A G T 3 S+ 0 0 54 1,-0.1 -19,-1.5 -20,-0.1 2,-0.3 0.547 109.8 79.7 75.6 10.5 58.7 20.0 4.1 61 58 A R S < S- 0 0 23 -3,-0.9 2,-0.5 -20,-0.2 -1,-0.1 -0.986 85.0-105.2-144.6 148.1 56.9 21.7 1.2 62 59 A R - 0 0 71 -2,-0.3 -18,-3.1 -3,-0.1 2,-0.6 -0.672 36.4-146.3 -70.0 123.3 57.5 24.4 -1.4 63 60 A N E -c 44 0A 5 -2,-0.5 15,-3.1 13,-0.4 2,-0.5 -0.862 17.8-175.0 -95.9 120.2 55.4 27.4 -0.3 64 61 A I E -ce 45 78A 0 -20,-2.8 -18,-3.0 -2,-0.6 2,-0.5 -0.960 7.5-158.8-120.5 115.7 54.1 29.4 -3.2 65 62 A I E -ce 46 79A 0 13,-2.8 15,-2.5 -2,-0.5 2,-0.6 -0.812 6.6-146.8 -99.7 130.7 52.2 32.6 -2.6 66 63 A V E +ce 47 80A 10 -20,-3.0 -18,-2.1 -2,-0.5 2,-0.3 -0.851 35.6 141.9-102.7 121.2 49.8 34.1 -5.1 67 64 A T - 0 0 16 13,-1.8 5,-0.0 -2,-0.6 -2,-0.0 -0.974 54.0-134.7-153.7 154.1 49.6 37.9 -5.3 68 65 A R S S+ 0 0 209 -2,-0.3 2,-0.8 3,-0.0 13,-0.1 0.516 74.9 113.2 -88.6 -8.3 49.3 40.8 -7.8 69 66 A N > - 0 0 77 1,-0.2 3,-1.6 2,-0.1 -2,-0.1 -0.548 53.3-163.8 -71.5 105.8 52.0 42.6 -5.9 70 67 A E T 3 S+ 0 0 166 -2,-0.8 -1,-0.2 1,-0.3 11,-0.0 0.589 89.1 43.8 -68.9 -13.1 55.0 42.7 -8.3 71 68 A G T 3 S+ 0 0 51 2,-0.0 2,-0.3 -3,-0.0 -1,-0.3 0.085 81.9 127.6-119.3 23.3 57.4 43.6 -5.4 72 69 A Y < + 0 0 30 -3,-1.6 2,-0.3 -5,-0.0 7,-0.1 -0.652 30.4 172.6 -83.6 133.3 56.2 41.2 -2.8 73 70 A H - 0 0 159 -2,-0.3 2,-0.4 5,-0.0 5,-0.1 -0.998 14.2-178.8-141.3 138.2 58.8 38.9 -1.1 74 71 A V > - 0 0 38 3,-0.4 3,-1.4 -2,-0.3 2,-0.1 -0.994 35.4-111.1-134.8 134.0 58.8 36.5 1.8 75 72 A E T 3 S+ 0 0 186 -2,-0.4 3,-0.1 1,-0.2 -2,-0.0 -0.387 100.9 12.8 -65.7 132.2 61.9 34.6 3.0 76 73 A G T 3 S+ 0 0 67 1,-0.2 -13,-0.4 -2,-0.1 2,-0.3 0.667 113.3 94.9 76.0 19.1 61.8 30.8 2.4 77 74 A C < - 0 0 22 -3,-1.4 -3,-0.4 -15,-0.1 2,-0.3 -0.977 67.6-132.3-138.8 148.3 58.8 31.2 0.1 78 75 A E E -e 64 0A 66 -15,-3.1 -13,-2.8 -2,-0.3 2,-0.5 -0.790 19.9-142.6-101.2 148.8 58.3 31.5 -3.7 79 76 A V E +e 65 0A 25 -2,-0.3 2,-0.3 -15,-0.2 -13,-0.2 -0.944 18.2 178.2-118.3 124.2 56.0 34.2 -5.2 80 77 A A E -e 66 0A 0 -15,-2.5 -13,-1.8 -2,-0.5 3,-0.1 -0.828 15.6-165.5-115.1 160.5 53.8 33.8 -8.3 81 78 A H + 0 0 64 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.377 70.0 23.3-125.6 -0.6 51.5 36.4 -9.8 82 79 A S S > S- 0 0 49 1,-0.1 4,-1.8 -14,-0.0 -1,-0.2 -0.982 79.7-102.7-158.0 163.2 49.3 34.3 -12.1 83 80 A V H > S+ 0 0 17 -2,-0.3 4,-2.3 1,-0.2 5,-0.1 0.922 122.1 50.5 -51.8 -46.8 48.0 30.8 -12.8 84 81 A E H > S+ 0 0 128 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.880 105.6 53.6 -67.2 -39.6 50.6 30.5 -15.6 85 82 A E H > S+ 0 0 68 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.878 109.5 49.9 -61.3 -37.7 53.5 31.6 -13.4 86 83 A V H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.942 109.8 51.0 -62.6 -47.6 52.5 28.9 -10.9 87 84 A F H < S+ 0 0 14 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.883 110.5 49.3 -58.1 -42.2 52.5 26.4 -13.8 88 85 A E H >< S+ 0 0 116 -4,-2.9 3,-1.6 2,-0.2 4,-0.2 0.972 112.7 46.2 -57.5 -55.0 55.9 27.5 -14.8 89 86 A L H 3< S+ 0 0 50 -4,-2.7 3,-0.3 1,-0.3 -2,-0.2 0.794 121.4 39.3 -58.5 -30.0 57.3 27.2 -11.3 90 87 A C T >< S+ 0 0 0 -4,-2.2 3,-1.9 1,-0.2 -1,-0.3 0.204 76.4 121.1-107.7 15.6 55.6 23.8 -11.0 91 88 A K T < S+ 0 0 114 -3,-1.6 -88,-0.2 1,-0.3 -1,-0.2 0.790 83.2 38.0 -51.6 -34.0 56.3 22.5 -14.5 92 89 A N T 3 S+ 0 0 149 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.409 91.8 114.1 -98.4 -0.4 58.3 19.4 -13.2 93 90 A E < - 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