==== 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 3SAI . 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) . 17926.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 70.6 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 . 25 7.6 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 0 227 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -32.6 49.2 -22.2 25.4 2 -1 A H - 0 0 52 1,-0.1 89,-0.0 2,-0.1 86,-0.0 -0.727 360.0-165.5 -97.8 145.1 50.3 -21.5 21.8 3 0 A H + 0 0 172 -2,-0.3 2,-0.2 88,-0.2 -1,-0.1 0.429 57.1 93.2-115.2 -1.9 51.5 -18.1 20.6 4 1 A M S S- 0 0 4 83,-0.1 2,-0.5 1,-0.0 91,-0.2 -0.607 83.3-106.9 -83.5 152.1 51.4 -18.3 16.8 5 2 A R E -a 95 0A 100 89,-2.6 91,-3.1 -2,-0.2 2,-0.7 -0.732 29.5-146.5 -77.5 125.4 48.3 -17.0 15.0 6 3 A V E -a 96 0A 0 -2,-0.5 107,-3.1 105,-0.4 108,-1.7 -0.862 23.2-177.9 -96.5 110.3 46.4 -20.0 13.6 7 4 A S E -ab 97 114A 0 89,-2.8 91,-3.4 -2,-0.7 2,-0.4 -0.912 20.5-140.8-114.2 136.8 44.7 -19.1 10.3 8 5 A F E -ab 98 115A 0 106,-2.7 108,-3.0 -2,-0.4 2,-0.5 -0.798 12.4-165.7 -91.0 135.5 42.5 -21.2 8.1 9 6 A M E + b 0 116A 3 89,-2.9 2,-0.3 -2,-0.4 108,-0.2 -0.972 29.1 142.5-122.1 114.3 43.0 -20.8 4.4 10 7 A V E - b 0 117A 6 106,-2.3 108,-2.5 -2,-0.5 2,-0.4 -0.993 39.5-151.9-152.2 148.8 40.1 -22.3 2.4 11 8 A A E + b 0 118A 17 -2,-0.3 2,-0.3 106,-0.2 108,-0.2 -0.998 28.5 169.1-122.1 127.9 37.9 -21.9 -0.7 12 9 A M E - b 0 119A 14 106,-2.8 108,-2.9 -2,-0.4 6,-0.2 -0.939 26.6-125.4-135.9 159.4 34.3 -23.3 -0.6 13 10 A D E > - b 0 120A 3 4,-1.8 3,-2.1 -2,-0.3 108,-0.2 -0.208 50.7 -77.0 -92.1-170.9 31.1 -23.2 -2.6 14 11 A E T 3 S+ 0 0 122 108,-1.6 109,-0.1 106,-0.6 107,-0.1 0.598 133.9 43.5 -69.4 -11.2 27.6 -22.2 -1.5 15 12 A N T 3 S- 0 0 93 107,-0.3 -1,-0.3 2,-0.1 108,-0.1 0.090 122.5-101.9-115.8 20.8 27.1 -25.6 0.2 16 13 A R < + 0 0 46 -3,-2.1 114,-2.9 1,-0.2 2,-0.2 0.612 66.4 159.0 71.6 14.4 30.6 -25.7 1.8 17 14 A V E +P 129 0B 5 112,-0.2 -4,-1.8 1,-0.2 112,-0.3 -0.537 11.8 163.5 -67.4 130.4 32.0 -28.1 -0.8 18 15 A I E + 0 0 17 110,-2.9 2,-0.3 1,-0.2 111,-0.2 0.513 58.9 27.5-118.0 -18.4 35.8 -28.0 -1.0 19 16 A G E -P 128 0B 7 109,-1.5 108,-2.3 5,-0.2 109,-1.8 -0.983 46.1-167.9-151.9 157.5 36.6 -31.2 -2.9 20 17 A K B > S-Q 23 0C 96 3,-2.4 3,-1.0 -2,-0.3 106,-0.1 -0.967 81.2 -13.5-148.0 124.8 35.5 -33.9 -5.3 21 18 A D T 3 S- 0 0 129 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.883 127.6 -53.3 46.3 49.9 37.2 -37.2 -5.9 22 19 A N T 3 S+ 0 0 102 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.775 125.5 79.2 59.5 33.7 40.4 -36.1 -4.0 23 20 A N B < S-Q 20 0C 116 -3,-1.0 -3,-2.4 31,-0.0 -1,-0.2 -0.877 90.3 -75.4-150.4 178.1 40.8 -33.0 -6.1 24 21 A L - 0 0 111 -2,-0.3 -5,-0.2 -5,-0.2 -6,-0.0 -0.691 29.7-144.0 -83.1 137.7 39.4 -29.4 -6.5 25 22 A P S S+ 0 0 27 0, 0.0 2,-0.3 0, 0.0 100,-0.1 0.626 80.2 34.3 -75.9 -11.9 35.9 -29.1 -8.1 26 23 A W - 0 0 21 98,-0.1 2,-0.5 2,-0.0 -2,-0.1 -0.880 68.8-132.7-137.7 164.0 36.9 -25.9 -9.9 27 24 A R + 0 0 182 -2,-0.3 0, 0.0 124,-0.0 0, 0.0 -0.993 31.0 158.1-120.4 120.2 39.8 -24.0 -11.6 28 25 A L > - 0 0 9 -2,-0.5 4,-2.0 124,-0.1 3,-0.4 -0.763 13.1-178.3-139.1 87.6 40.3 -20.4 -10.6 29 26 A P H > S+ 0 0 34 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.866 85.3 54.9 -55.3 -37.4 43.9 -19.4 -11.4 30 27 A S H > S+ 0 0 30 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.862 106.9 49.5 -64.9 -38.0 43.3 -15.9 -9.9 31 28 A E H > S+ 0 0 16 -3,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.885 108.6 53.6 -66.4 -41.6 42.0 -17.3 -6.6 32 29 A L H X S+ 0 0 91 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.830 105.5 54.6 -60.0 -35.6 45.1 -19.5 -6.5 33 30 A Q H X S+ 0 0 115 -4,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.859 106.1 51.0 -66.9 -38.9 47.2 -16.3 -7.0 34 31 A Y H X S+ 0 0 24 -4,-1.5 4,-2.8 2,-0.2 5,-0.2 0.926 109.8 51.0 -60.4 -48.0 45.5 -14.7 -3.9 35 32 A V H X S+ 0 0 14 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.946 111.9 46.0 -51.4 -53.7 46.3 -17.8 -2.0 36 33 A K H X S+ 0 0 73 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.922 114.0 49.6 -59.4 -45.9 50.0 -17.7 -3.0 37 34 A K H < S+ 0 0 128 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.899 114.9 42.9 -57.4 -46.3 50.1 -13.9 -2.2 38 35 A T H < S+ 0 0 27 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.792 117.7 44.3 -73.9 -30.4 48.5 -14.3 1.2 39 36 A T H >< S+ 0 0 0 -4,-2.2 3,-1.7 -5,-0.2 -1,-0.2 0.562 78.0 133.8 -98.4 -11.3 50.6 -17.4 2.3 40 37 A M T 3< S+ 0 0 125 -4,-1.5 21,-0.1 1,-0.3 20,-0.1 -0.086 79.6 4.7 -34.8 126.0 54.0 -16.3 1.1 41 38 A G T 3 S+ 0 0 59 19,-1.0 -1,-0.3 1,-0.2 20,-0.2 0.681 108.8 104.6 68.8 20.5 56.7 -16.9 3.8 42 39 A H S < S- 0 0 29 -3,-1.7 -1,-0.2 18,-0.1 54,-0.1 -0.963 77.7 -95.1-130.9 148.4 54.4 -18.7 6.2 43 40 A P - 0 0 2 0, 0.0 54,-2.4 0, 0.0 2,-0.5 -0.346 30.6-146.8 -63.8 141.0 54.1 -22.3 7.1 44 41 A L E -cd 63 97A 0 18,-2.9 20,-3.0 52,-0.2 2,-0.6 -0.962 6.1-155.7-104.7 124.8 51.4 -24.4 5.3 45 42 A I E -cd 64 98A 0 52,-3.2 54,-2.8 -2,-0.5 55,-0.4 -0.904 21.4-179.4-100.7 116.3 49.8 -27.1 7.4 46 43 A M E -c 65 0A 0 18,-3.3 20,-3.1 -2,-0.6 55,-0.2 -0.945 29.7-121.7-124.8 136.8 48.4 -29.8 5.1 47 44 A G E > -c 66 0A 6 53,-3.1 4,-2.9 -2,-0.4 5,-0.2 -0.415 37.7-111.2 -62.3 148.3 46.5 -33.1 5.6 48 45 A R H > S+ 0 0 91 18,-1.9 4,-2.3 1,-0.2 5,-0.2 0.869 119.2 48.2 -51.6 -42.0 48.4 -36.0 4.1 49 46 A K H > S+ 0 0 108 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.933 111.0 50.2 -68.3 -45.3 45.7 -36.5 1.4 50 47 A N H > S+ 0 0 40 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.930 112.3 48.5 -51.8 -50.6 45.7 -32.8 0.6 51 48 A Y H X S+ 0 0 15 -4,-2.9 4,-2.7 1,-0.2 5,-0.3 0.917 108.6 51.3 -59.9 -46.1 49.5 -32.8 0.2 52 49 A E H < S+ 0 0 94 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.805 108.3 52.6 -67.4 -29.3 49.7 -35.9 -2.0 53 50 A A H < S+ 0 0 54 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.890 108.4 50.2 -67.8 -41.5 47.1 -34.4 -4.4 54 51 A I H < S- 0 0 40 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.942 94.9-161.3 -61.4 -49.6 49.3 -31.2 -4.6 55 52 A G < + 0 0 54 -4,-2.7 -3,-0.1 -5,-0.1 -1,-0.1 0.205 53.4 50.5 97.5 -12.3 52.2 -33.5 -5.3 56 53 A R S S- 0 0 140 -5,-0.3 2,-0.2 20,-0.0 20,-0.1 -0.981 89.7 -89.2-152.2 153.4 55.2 -31.3 -4.6 57 54 A P - 0 0 53 0, 0.0 20,-0.1 0, 0.0 5,-0.0 -0.505 45.2-123.9 -63.4 137.3 56.5 -29.0 -1.9 58 55 A L > - 0 0 21 -2,-0.2 3,-0.9 1,-0.1 -14,-0.1 -0.748 32.7-113.0 -87.0 131.0 55.3 -25.4 -2.4 59 56 A P T 3 S+ 0 0 98 0, 0.0 -18,-0.2 0, 0.0 3,-0.1 -0.195 89.0 20.0 -71.0 152.8 58.2 -22.9 -2.6 60 57 A G T 3 S+ 0 0 66 1,-0.2 -19,-1.0 -20,-0.1 2,-0.3 0.569 108.7 85.5 73.9 10.5 59.0 -20.2 -0.1 61 58 A R S < S- 0 0 36 -3,-0.9 2,-0.6 -20,-0.2 -1,-0.2 -0.976 83.7-109.1-140.3 149.1 57.0 -21.8 2.7 62 59 A R - 0 0 74 -2,-0.3 -18,-2.9 -3,-0.1 2,-0.7 -0.745 36.5-148.3 -73.2 121.1 57.6 -24.5 5.4 63 60 A N E -c 44 0A 4 -2,-0.6 15,-3.2 13,-0.4 2,-0.6 -0.856 16.2-173.4 -96.5 112.4 55.5 -27.4 4.2 64 61 A I E -ce 45 78A 0 -20,-3.0 -18,-3.3 -2,-0.7 2,-0.5 -0.924 6.7-158.9-113.9 119.4 54.1 -29.4 7.2 65 62 A I E -ce 46 79A 0 13,-2.9 15,-2.6 -2,-0.6 2,-0.6 -0.823 6.4-147.9-101.6 124.6 52.3 -32.6 6.5 66 63 A V E +ce 47 80A 10 -20,-3.1 -18,-1.9 -2,-0.5 2,-0.3 -0.814 35.3 144.4 -96.5 118.5 49.9 -34.1 9.1 67 64 A T - 0 0 16 13,-2.1 -2,-0.0 -2,-0.6 -20,-0.0 -0.977 52.9-137.4-148.1 154.5 49.7 -37.9 9.1 68 65 A R S S+ 0 0 209 -2,-0.3 2,-0.8 3,-0.0 13,-0.1 0.536 77.5 108.0 -87.5 -8.6 49.3 -40.7 11.7 69 66 A N > - 0 0 86 1,-0.2 3,-1.5 2,-0.1 -2,-0.1 -0.605 54.2-165.9 -76.5 106.4 52.0 -42.6 9.8 70 67 A E T 3 S+ 0 0 141 -2,-0.8 -1,-0.2 1,-0.3 9,-0.0 0.590 88.4 50.3 -71.9 -10.1 55.1 -42.6 12.0 71 68 A G T 3 S+ 0 0 50 2,-0.0 -1,-0.3 -3,-0.0 2,-0.2 0.362 80.5 125.7-105.4 3.4 57.3 -43.7 9.0 72 69 A Y < + 0 0 26 -3,-1.5 2,-0.3 2,-0.0 -5,-0.1 -0.459 31.5 169.3 -69.2 127.8 56.1 -41.1 6.6 73 70 A H - 0 0 159 -2,-0.2 2,-0.4 5,-0.0 5,-0.1 -0.997 13.6-177.9-141.1 138.0 58.8 -39.0 4.9 74 71 A V > - 0 0 36 -2,-0.3 3,-1.8 3,-0.3 2,-0.2 -0.999 33.6-112.9-135.7 131.1 58.8 -36.5 2.0 75 72 A E T 3 S+ 0 0 184 -2,-0.4 3,-0.1 1,-0.3 -2,-0.0 -0.430 102.9 12.6 -62.5 128.0 61.8 -34.7 0.6 76 73 A G T 3 S+ 0 0 64 1,-0.3 -13,-0.4 -2,-0.2 2,-0.3 0.508 113.7 95.4 82.5 7.0 61.6 -30.9 1.3 77 74 A C < - 0 0 22 -3,-1.8 2,-0.3 -15,-0.1 -3,-0.3 -0.900 66.0-134.0-126.4 154.9 58.7 -31.3 3.7 78 75 A E E -e 64 0A 63 -15,-3.2 -13,-2.9 -2,-0.3 2,-0.5 -0.840 20.9-142.8-103.8 148.6 58.3 -31.6 7.5 79 76 A V E +e 65 0A 24 -2,-0.3 2,-0.3 -15,-0.2 -13,-0.2 -0.946 18.2 178.5-117.7 128.7 56.1 -34.3 9.0 80 77 A A E -e 66 0A 0 -15,-2.6 -13,-2.1 -2,-0.5 3,-0.1 -0.910 15.9-164.2-122.1 155.7 53.8 -33.9 12.1 81 78 A H S S+ 0 0 38 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.344 70.2 19.0-123.9 3.5 51.5 -36.4 13.6 82 79 A S S > S- 0 0 48 1,-0.1 4,-1.8 -14,-0.0 -1,-0.2 -0.977 79.3-100.8-162.4 166.5 49.3 -34.3 15.9 83 80 A V H > S+ 0 0 15 -2,-0.3 4,-2.3 2,-0.2 5,-0.1 0.918 121.4 51.9 -57.5 -45.5 48.1 -30.8 16.6 84 81 A E H > S+ 0 0 129 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.880 106.7 52.2 -65.8 -38.3 50.6 -30.5 19.5 85 82 A E H > S+ 0 0 67 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.882 109.0 50.7 -64.2 -39.0 53.6 -31.6 17.3 86 83 A V H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.932 109.8 51.1 -59.9 -45.0 52.6 -28.9 14.8 87 84 A F H < S+ 0 0 16 -4,-2.3 4,-0.3 2,-0.2 -2,-0.2 0.902 110.5 48.4 -62.0 -41.5 52.5 -26.4 17.7 88 85 A E H >< S+ 0 0 123 -4,-2.6 3,-1.2 1,-0.2 -1,-0.2 0.950 112.5 47.7 -60.3 -49.7 56.0 -27.5 18.7 89 86 A L H 3< S+ 0 0 52 -4,-2.7 3,-0.2 1,-0.2 -2,-0.2 0.795 122.4 36.1 -61.1 -29.7 57.3 -27.2 15.2 90 87 A C T >< S+ 0 0 0 -4,-1.9 3,-2.1 -5,-0.2 -1,-0.2 0.195 76.9 120.7-110.7 15.3 55.7 -23.8 14.8 91 88 A K T < S+ 0 0 108 -3,-1.2 -88,-0.2 -4,-0.3 -1,-0.1 0.730 82.2 41.5 -57.4 -24.3 56.2 -22.4 18.3 92 89 A N T 3 S+ 0 0 149 -3,-0.2 -1,-0.3 -4,-0.2 2,-0.2 0.385 90.9 111.2-103.3 3.5 58.3 -19.4 17.1 93 90 A E < - 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