==== 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 3JWK . 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) . 18069.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 234 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 55 16.7 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 . 41 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 8.8 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 2 3 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 0 227 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -35.0 -10.2 -16.7 21.5 2 -1 A H - 0 0 59 1,-0.1 89,-0.1 2,-0.1 86,-0.1 -0.657 360.0-159.4 -89.1 147.6 -11.3 -17.2 17.9 3 0 A H + 0 0 170 88,-0.3 2,-0.2 -2,-0.3 -1,-0.1 0.534 58.3 95.1-111.0 -10.0 -12.4 -20.7 16.9 4 1 A M S S- 0 0 5 83,-0.1 2,-0.4 1,-0.1 91,-0.3 -0.493 82.1-108.6 -75.8 149.5 -12.1 -20.5 13.1 5 2 A R E -a 95 0A 107 89,-3.1 91,-2.6 -2,-0.2 2,-0.8 -0.688 29.6-143.2 -71.3 129.9 -9.0 -21.8 11.3 6 3 A V E -a 96 0A 0 -2,-0.4 107,-3.1 105,-0.3 108,-1.5 -0.880 26.1-178.2-101.0 105.2 -7.1 -18.7 10.0 7 4 A S E -ab 97 114A 0 89,-2.9 91,-3.4 -2,-0.8 2,-0.4 -0.823 18.7-143.5-105.3 141.8 -5.6 -19.8 6.6 8 5 A F E -ab 98 115A 0 106,-2.8 108,-2.9 -2,-0.4 2,-0.4 -0.856 9.2-165.4 -98.3 141.1 -3.5 -17.7 4.3 9 6 A M E + b 0 116A 5 89,-2.6 2,-0.3 -2,-0.4 108,-0.2 -0.978 27.2 147.8-125.4 115.8 -3.9 -18.1 0.5 10 7 A V E - b 0 117A 8 106,-2.4 108,-2.7 -2,-0.4 2,-0.4 -0.995 37.2-153.1-149.0 145.5 -1.0 -16.5 -1.5 11 8 A A E + b 0 118A 13 -2,-0.3 2,-0.3 106,-0.2 108,-0.2 -0.997 30.2 167.9-117.2 127.9 1.1 -16.9 -4.7 12 9 A M E - b 0 119A 12 106,-2.8 108,-2.9 -2,-0.4 6,-0.2 -0.949 26.6-126.3-138.2 158.0 4.6 -15.5 -4.5 13 10 A D E > - b 0 120A 4 4,-1.7 3,-2.1 -2,-0.3 108,-0.2 -0.211 49.7 -76.5 -91.3-171.9 7.8 -15.6 -6.6 14 11 A E T 3 S+ 0 0 129 108,-1.8 109,-0.1 106,-0.5 107,-0.1 0.659 134.5 42.1 -62.8 -19.4 11.4 -16.5 -5.6 15 12 A N T 3 S- 0 0 88 107,-0.3 -1,-0.3 2,-0.1 108,-0.1 0.101 122.3-101.6-113.3 21.1 11.8 -13.1 -3.9 16 13 A R < + 0 0 48 -3,-2.1 114,-2.7 1,-0.2 2,-0.2 0.578 66.0 159.0 67.9 14.3 8.4 -13.1 -2.2 17 14 A V E +P 129 0B 5 112,-0.2 -4,-1.7 1,-0.2 112,-0.3 -0.496 12.5 165.1 -64.3 130.9 6.9 -10.6 -4.8 18 15 A I E + 0 0 18 110,-3.0 2,-0.3 1,-0.3 111,-0.2 0.475 60.7 23.4-118.5 -13.6 3.1 -10.8 -4.9 19 16 A G E -P 128 0B 8 109,-1.5 108,-2.3 5,-0.2 109,-1.9 -0.997 46.2-167.9-156.9 153.1 2.3 -7.6 -6.8 20 17 A K B > S-Q 23 0C 87 3,-2.7 3,-1.5 -2,-0.3 106,-0.1 -0.978 83.7 -9.2-142.4 130.0 3.5 -5.0 -9.3 21 18 A D T 3 S- 0 0 113 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.869 127.3 -57.0 48.3 46.8 1.7 -1.7 -9.9 22 19 A N T 3 S+ 0 0 97 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.757 123.4 89.6 56.8 29.3 -1.4 -2.8 -7.9 23 20 A N B < S-Q 20 0C 109 -3,-1.5 -3,-2.7 30,-0.0 -1,-0.2 -0.892 88.7 -85.8-139.9 170.8 -1.8 -5.9 -10.1 24 21 A L - 0 0 97 -2,-0.3 -5,-0.2 -5,-0.2 -6,-0.0 -0.658 31.2-142.1 -78.5 132.2 -0.6 -9.5 -10.3 25 22 A P S S+ 0 0 28 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.606 79.0 39.3 -72.5 -9.7 2.8 -9.7 -12.1 26 23 A W - 0 0 15 98,-0.1 2,-0.5 2,-0.0 -2,-0.1 -0.904 69.7-132.1-137.7 160.3 1.9 -13.0 -13.8 27 24 A R + 0 0 171 -2,-0.3 0, 0.0 4,-0.0 0, 0.0 -0.965 33.5 157.2-116.9 114.5 -1.0 -14.8 -15.5 28 25 A L >> + 0 0 2 -2,-0.5 4,-1.9 124,-0.1 3,-0.5 -0.718 11.6 177.2-135.3 80.2 -1.5 -18.4 -14.4 29 26 A P H 3> S+ 0 0 37 0, 0.0 4,-1.5 0, 0.0 -1,-0.1 0.853 83.9 55.5 -55.7 -34.0 -5.2 -19.4 -15.1 30 27 A S H 3> S+ 0 0 17 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.869 105.1 52.2 -65.0 -39.0 -4.4 -23.0 -13.7 31 28 A E H <> S+ 0 0 8 -3,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.894 106.8 54.0 -61.8 -41.4 -3.2 -21.5 -10.4 32 29 A L H X S+ 0 0 97 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.842 104.1 55.2 -60.5 -35.8 -6.5 -19.5 -10.2 33 30 A Q H X S+ 0 0 139 -4,-1.5 4,-2.5 2,-0.2 5,-0.2 0.920 107.4 49.3 -63.9 -44.3 -8.4 -22.8 -10.6 34 31 A Y H X S+ 0 0 19 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.905 110.4 51.7 -57.8 -43.8 -6.6 -24.2 -7.6 35 32 A V H X S+ 0 0 18 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.927 111.2 46.5 -58.3 -49.2 -7.4 -21.0 -5.7 36 33 A K H X S+ 0 0 123 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.950 114.4 46.6 -58.6 -52.2 -11.2 -21.4 -6.5 37 34 A K H < S+ 0 0 155 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.890 115.5 46.3 -60.9 -40.8 -11.3 -25.1 -5.7 38 35 A T H < S+ 0 0 29 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.893 119.9 36.4 -71.3 -38.6 -9.5 -24.6 -2.4 39 36 A T H >< S+ 0 0 0 -4,-2.3 3,-1.7 -5,-0.2 -2,-0.2 0.639 82.9 124.2 -93.0 -16.9 -11.4 -21.5 -1.1 40 37 A M T 3< S+ 0 0 69 -4,-2.0 21,-0.2 1,-0.3 20,-0.1 -0.175 77.5 19.7 -54.8 131.8 -14.9 -22.3 -2.3 41 38 A G T 3 S+ 0 0 55 19,-1.3 -1,-0.3 1,-0.3 20,-0.2 0.493 110.6 93.5 87.8 6.4 -17.5 -22.4 0.5 42 39 A H S < S- 0 0 45 -3,-1.7 -1,-0.3 52,-0.1 54,-0.2 -0.957 82.4 -93.7-133.2 147.9 -15.3 -20.3 2.8 43 40 A P - 0 0 1 0, 0.0 54,-2.7 0, 0.0 2,-0.5 -0.290 29.4-146.9 -60.8 140.7 -14.9 -16.6 3.6 44 41 A L E -cd 63 97A 0 18,-2.9 20,-2.8 52,-0.2 2,-0.6 -0.965 7.8-158.0-105.2 126.3 -12.3 -14.5 1.7 45 42 A I E +cd 64 98A 0 52,-3.1 54,-3.1 -2,-0.5 55,-0.5 -0.934 21.3 175.9-107.6 116.0 -10.8 -11.7 3.7 46 43 A M E -cd 65 100A 0 18,-3.1 20,-2.9 -2,-0.6 55,-0.2 -0.954 31.9-118.7-128.3 141.0 -9.3 -9.1 1.4 47 44 A G E > -c 66 0A 6 53,-2.9 4,-2.6 -2,-0.4 5,-0.2 -0.391 39.5-108.3 -66.6 154.1 -7.6 -5.7 1.8 48 45 A R H > S+ 0 0 93 18,-1.8 4,-2.3 1,-0.2 5,-0.1 0.869 119.0 49.5 -55.5 -39.6 -9.5 -2.8 0.2 49 46 A K H > S+ 0 0 109 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.922 110.1 50.0 -69.1 -45.2 -6.9 -2.4 -2.6 50 47 A N H > S+ 0 0 40 1,-0.2 4,-1.1 2,-0.2 3,-0.3 0.953 114.0 46.2 -51.4 -54.0 -6.9 -6.2 -3.4 51 48 A Y H >X S+ 0 0 9 -4,-2.6 4,-3.0 1,-0.2 3,-0.7 0.907 108.2 54.8 -60.2 -42.9 -10.7 -6.2 -3.6 52 49 A E H 3< S+ 0 0 95 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.815 103.5 54.8 -68.0 -29.3 -11.0 -3.0 -5.7 53 50 A A H 3< S+ 0 0 58 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.785 111.5 46.1 -68.1 -30.6 -8.7 -4.4 -8.4 54 51 A I H << S- 0 0 58 -4,-1.1 -2,-0.2 -3,-0.7 -1,-0.2 0.917 90.5-168.6 -73.5 -49.5 -11.1 -7.4 -8.6 55 52 A G < + 0 0 50 -4,-3.0 -3,-0.1 -5,-0.1 -4,-0.1 0.327 56.2 56.5 82.3 -7.4 -14.0 -5.0 -8.6 56 53 A R S S- 0 0 184 -5,-0.3 20,-0.1 18,-0.0 2,-0.0 -0.990 92.2 -89.4-151.2 152.3 -16.7 -7.7 -8.1 57 54 A P - 0 0 50 0, 0.0 20,-0.1 0, 0.0 5,-0.1 -0.342 39.1-121.2 -62.5 140.8 -17.6 -10.3 -5.4 58 55 A L > - 0 0 41 1,-0.1 3,-0.9 -14,-0.1 -14,-0.1 -0.736 39.9-111.3 -80.5 129.6 -16.1 -13.8 -6.0 59 56 A P T 3 S+ 0 0 90 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.225 89.1 19.3 -69.9 150.9 -19.0 -16.2 -6.2 60 57 A G T 3 S+ 0 0 58 1,-0.2 -19,-1.3 -20,-0.1 2,-0.3 0.519 107.9 83.4 78.3 7.3 -19.8 -18.9 -3.6 61 58 A R S < S- 0 0 28 -3,-0.9 2,-0.5 -20,-0.2 -1,-0.2 -0.982 85.4-105.9-138.3 147.9 -17.8 -17.3 -0.8 62 59 A R - 0 0 71 -2,-0.3 -18,-2.9 -3,-0.1 2,-0.6 -0.687 36.4-147.1 -69.1 119.9 -18.4 -14.6 1.8 63 60 A N E -c 44 0A 3 -2,-0.5 15,-3.4 13,-0.4 2,-0.5 -0.850 17.3-174.4 -94.4 114.7 -16.4 -11.6 0.5 64 61 A I E -ce 45 78A 0 -20,-2.8 -18,-3.1 -2,-0.6 2,-0.4 -0.956 6.9-159.4-117.6 119.0 -15.1 -9.5 3.5 65 62 A I E -ce 46 79A 0 13,-3.0 15,-2.9 -2,-0.5 2,-0.5 -0.833 6.5-147.0-103.7 130.0 -13.3 -6.3 2.7 66 63 A V E +ce 47 80A 10 -20,-2.9 -18,-1.8 -2,-0.4 2,-0.3 -0.876 33.4 146.1-103.0 123.1 -10.9 -4.7 5.2 67 64 A T - 0 0 16 13,-2.1 5,-0.0 -2,-0.5 -2,-0.0 -0.969 51.7-137.1-149.4 154.5 -10.7 -0.9 5.3 68 65 A R S S+ 0 0 213 -2,-0.3 2,-0.8 3,-0.0 13,-0.1 0.537 78.4 107.4 -87.2 -9.4 -10.2 1.9 7.8 69 66 A N > - 0 0 88 1,-0.2 3,-1.5 2,-0.1 -2,-0.1 -0.599 54.8-165.8 -76.2 106.1 -13.0 3.8 6.0 70 67 A E T 3 S+ 0 0 144 -2,-0.8 -1,-0.2 1,-0.3 11,-0.0 0.553 88.4 50.4 -74.8 -6.7 -16.1 3.7 8.3 71 68 A G T 3 S+ 0 0 51 2,-0.0 -1,-0.3 -3,-0.0 2,-0.2 0.255 81.7 124.7-107.7 10.1 -18.3 4.8 5.5 72 69 A Y < + 0 0 27 -3,-1.5 2,-0.3 -5,-0.0 -5,-0.1 -0.530 32.2 169.7 -76.6 134.0 -17.1 2.2 2.9 73 70 A H - 0 0 158 -2,-0.2 2,-0.4 5,-0.0 5,-0.1 -0.997 14.5-178.5-145.2 140.6 -19.8 -0.1 1.3 74 71 A V > - 0 0 38 3,-0.4 3,-1.5 -2,-0.3 2,-0.2 -0.994 32.8-114.8-139.3 132.4 -19.9 -2.5 -1.6 75 72 A E T 3 S+ 0 0 186 -2,-0.4 3,-0.1 1,-0.2 -2,-0.0 -0.440 101.2 15.5 -65.5 133.7 -22.9 -4.5 -2.8 76 73 A G T 3 S+ 0 0 63 1,-0.2 -13,-0.4 -2,-0.2 2,-0.3 0.555 114.7 90.3 79.9 9.9 -22.6 -8.3 -2.3 77 74 A C < - 0 0 21 -3,-1.5 -3,-0.4 -15,-0.1 2,-0.3 -0.951 68.4-132.2-136.2 152.1 -19.7 -7.8 0.1 78 75 A E E -e 64 0A 68 -15,-3.4 -13,-3.0 -2,-0.3 2,-0.4 -0.767 20.9-141.8-103.4 151.9 -19.3 -7.4 3.9 79 76 A V E +e 65 0A 25 -2,-0.3 2,-0.3 -15,-0.2 -13,-0.2 -0.955 18.6 177.9-120.7 130.7 -17.0 -4.7 5.3 80 77 A A E -e 66 0A 0 -15,-2.9 -13,-2.1 -2,-0.4 3,-0.1 -0.943 16.9-163.8-126.6 154.9 -14.8 -5.0 8.4 81 78 A H S S+ 0 0 37 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.351 70.3 20.1-120.8 4.7 -12.4 -2.4 9.9 82 79 A S S > S- 0 0 50 1,-0.1 4,-1.8 -14,-0.0 5,-0.1 -0.974 79.2-100.5-163.1 165.1 -10.2 -4.5 12.2 83 80 A V H > S+ 0 0 17 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.938 121.8 51.3 -55.0 -49.3 -8.9 -8.0 12.9 84 81 A E H > S+ 0 0 132 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.843 107.0 52.6 -63.2 -36.8 -11.5 -8.3 15.8 85 82 A E H > S+ 0 0 66 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.876 109.2 49.5 -67.4 -39.3 -14.4 -7.3 13.6 86 83 A V H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.930 111.1 50.4 -59.2 -46.1 -13.4 -9.9 11.0 87 84 A F H < S+ 0 0 15 -4,-2.5 -2,-0.2 2,-0.2 -1,-0.2 0.852 110.6 49.5 -62.5 -36.2 -13.2 -12.4 13.9 88 85 A E H >< S+ 0 0 112 -4,-2.2 3,-1.2 1,-0.2 -2,-0.2 0.948 112.1 47.2 -65.5 -48.5 -16.7 -11.3 15.1 89 86 A L H 3< S+ 0 0 52 -4,-2.6 3,-0.2 1,-0.2 -2,-0.2 0.805 121.6 36.7 -60.9 -32.2 -18.2 -11.7 11.5 90 87 A C T >< S+ 0 0 0 -4,-2.0 3,-2.2 1,-0.2 -1,-0.2 0.135 77.7 123.3-109.0 17.8 -16.6 -15.1 11.1 91 88 A K T < S+ 0 0 107 -3,-1.2 -88,-0.3 1,-0.3 -1,-0.2 0.724 80.6 40.0 -57.0 -28.6 -17.0 -16.4 14.7 92 89 A N T 3 S+ 0 0 148 -3,-0.2 -1,-0.3 -4,-0.2 2,-0.2 0.277 92.0 113.2-103.7 7.5 -19.0 -19.5 13.6 93 90 A E < - 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