==== 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 3SA1 . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR A.C.ANDERSON,J.M.BEIERLEIN . 329 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17811.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 70.8 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 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 8.2 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 -1 A H 0 0 114 0, 0.0 86,-0.0 0, 0.0 89,-0.0 0.000 360.0 360.0 360.0 144.3 21.8 50.2 20.8 2 0 A H + 0 0 182 84,-0.2 88,-0.1 88,-0.1 89,-0.1 0.780 360.0 89.1-105.7 -35.4 18.5 51.6 19.5 3 1 A M S S- 0 0 5 83,-0.1 2,-0.4 86,-0.1 91,-0.2 -0.260 82.1-104.3 -65.8 152.2 18.4 51.3 15.7 4 2 A R E -a 94 0A 105 89,-3.0 91,-2.8 88,-0.1 2,-0.8 -0.657 30.6-144.7 -75.9 132.2 17.1 48.2 13.8 5 3 A V E -a 95 0A 0 -2,-0.4 107,-2.9 105,-0.3 108,-1.7 -0.871 23.3-179.9-105.8 102.8 20.1 46.2 12.4 6 4 A S E -ab 96 113A 0 89,-2.7 91,-3.7 -2,-0.8 2,-0.4 -0.843 20.0-143.5-105.2 135.9 19.1 44.6 9.1 7 5 A F E -ab 97 114A 0 106,-2.6 108,-2.8 -2,-0.4 2,-0.4 -0.791 11.4-163.4 -89.9 141.6 21.3 42.5 6.9 8 6 A M E + b 0 115A 5 89,-2.8 2,-0.3 -2,-0.4 108,-0.2 -0.982 28.5 145.2-127.2 117.1 20.9 42.9 3.1 9 7 A V E - b 0 116A 6 106,-2.4 108,-2.6 -2,-0.4 2,-0.4 -0.998 38.9-153.3-155.4 145.8 22.3 40.1 1.1 10 8 A A E + b 0 117A 17 -2,-0.3 2,-0.3 106,-0.2 108,-0.2 -0.998 29.7 166.0-119.7 130.6 22.0 37.9 -2.0 11 9 A M E - b 0 118A 11 106,-2.6 108,-2.9 -2,-0.4 6,-0.2 -0.949 27.5-121.0-139.7 163.8 23.5 34.4 -1.9 12 10 A D E > - b 0 119A 3 4,-1.8 3,-1.8 -2,-0.3 108,-0.2 -0.179 49.3 -77.3 -93.0-171.0 23.4 31.1 -3.9 13 11 A E T 3 S+ 0 0 123 108,-1.5 109,-0.1 106,-0.6 107,-0.1 0.617 134.1 40.7 -64.5 -16.0 22.4 27.5 -2.9 14 12 A N T 3 S- 0 0 94 107,-0.3 -1,-0.3 2,-0.1 108,-0.1 0.065 122.6-100.3-118.7 22.4 25.7 27.1 -1.1 15 13 A R < + 0 0 53 -3,-1.8 114,-2.7 1,-0.2 -2,-0.1 0.485 67.2 157.2 74.3 6.7 25.9 30.6 0.5 16 14 A V E +P 128 0B 5 112,-0.2 -4,-1.8 1,-0.2 112,-0.3 -0.427 11.5 163.2 -63.6 133.1 28.3 32.0 -2.1 17 15 A I E + 0 0 18 110,-2.7 2,-0.3 1,-0.3 111,-0.2 0.464 59.4 28.5-122.6 -15.0 28.1 35.8 -2.3 18 16 A G E -P 127 0B 8 109,-1.4 108,-2.4 5,-0.2 109,-2.0 -0.997 45.7-169.6-153.4 151.9 31.4 36.6 -4.2 19 17 A K B > S-Q 22 0C 87 3,-2.4 3,-1.3 -2,-0.3 106,-0.1 -0.982 82.9 -12.3-141.3 127.6 34.0 35.5 -6.7 20 18 A D T 3 S- 0 0 120 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.868 127.3 -54.1 46.8 50.8 37.3 37.4 -7.2 21 19 A N T 3 S+ 0 0 96 1,-0.2 -1,-0.3 0, 0.0 2,-0.3 0.725 124.6 79.8 59.9 29.3 36.2 40.5 -5.2 22 20 A N B < S-Q 19 0C 113 -3,-1.3 -3,-2.4 31,-0.0 -1,-0.2 -0.860 89.9 -76.2-148.2 176.4 33.0 40.9 -7.4 23 21 A L - 0 0 109 -2,-0.3 -5,-0.2 -5,-0.2 -6,-0.0 -0.654 29.4-145.3 -81.1 136.1 29.5 39.5 -7.8 24 22 A P S S+ 0 0 29 0, 0.0 2,-0.3 0, 0.0 100,-0.1 0.635 79.0 36.4 -78.1 -10.6 29.2 36.1 -9.5 25 23 A W S S- 0 0 20 98,-0.1 2,-0.5 2,-0.0 -2,-0.1 -0.884 70.0-131.2-136.7 162.7 25.9 36.9 -11.3 26 24 A R + 0 0 172 -2,-0.3 0, 0.0 124,-0.0 0, 0.0 -0.979 32.4 158.6-119.3 118.2 24.1 39.8 -12.9 27 25 A L > + 0 0 10 -2,-0.5 4,-1.8 124,-0.1 3,-0.4 -0.708 12.5 178.6-137.7 85.4 20.5 40.4 -11.8 28 26 A P H > S+ 0 0 40 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.813 84.9 55.4 -56.1 -32.2 19.4 44.0 -12.6 29 27 A S H > S+ 0 0 30 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.885 106.8 48.5 -69.6 -38.7 15.9 43.2 -11.1 30 28 A E H > S+ 0 0 16 -3,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.839 109.1 55.1 -65.9 -34.3 17.4 42.0 -7.8 31 29 A L H X S+ 0 0 82 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.848 104.9 52.8 -67.3 -33.8 19.4 45.2 -7.7 32 30 A Q H X S+ 0 0 109 -4,-1.4 4,-2.6 2,-0.2 -2,-0.2 0.899 105.8 53.0 -70.2 -39.5 16.2 47.2 -8.1 33 31 A Y H X S+ 0 0 24 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.900 107.4 53.2 -57.2 -43.6 14.7 45.4 -5.2 34 32 A V H X S+ 0 0 20 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.888 109.8 47.3 -58.2 -44.6 17.8 46.4 -3.2 35 33 A K H X S+ 0 0 61 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.949 111.1 51.0 -62.2 -48.7 17.4 50.1 -4.1 36 34 A K H < S+ 0 0 170 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.905 115.8 41.8 -55.6 -44.3 13.6 50.1 -3.2 37 35 A T H < S+ 0 0 31 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.784 120.9 38.1 -75.7 -30.7 14.3 48.6 0.2 38 36 A T H >< S+ 0 0 0 -4,-1.6 3,-2.3 -3,-0.2 -1,-0.2 0.560 79.1 128.1-103.9 -11.7 17.4 50.6 1.2 39 37 A M T 3< S+ 0 0 92 -4,-1.8 21,-0.1 1,-0.3 20,-0.1 -0.206 80.9 11.1 -55.3 128.7 16.5 54.0 -0.1 40 38 A G T 3 S+ 0 0 54 19,-1.3 -1,-0.3 1,-0.3 20,-0.2 0.499 109.5 102.1 82.0 5.1 16.9 56.7 2.6 41 39 A H S < S- 0 0 41 -3,-2.3 -1,-0.3 52,-0.1 54,-0.1 -0.889 80.1 -96.0-119.4 151.6 18.6 54.3 5.0 42 40 A P - 0 0 2 0, 0.0 54,-2.6 0, 0.0 2,-0.5 -0.389 30.6-147.6 -69.1 141.5 22.3 54.0 5.9 43 41 A L E -cd 62 96A 0 18,-2.8 20,-2.5 52,-0.2 2,-0.6 -0.949 5.6-155.1-105.4 128.4 24.4 51.4 4.1 44 42 A I E -cd 63 97A 0 52,-3.0 54,-2.8 -2,-0.5 55,-0.5 -0.930 21.3-178.7-107.2 116.7 27.2 49.8 6.2 45 43 A M E -c 64 0A 0 18,-3.2 20,-2.9 -2,-0.6 55,-0.2 -0.937 29.1-123.1-126.6 135.9 29.9 48.4 3.9 46 44 A G E > -c 65 0A 5 53,-3.5 4,-3.1 -2,-0.4 5,-0.2 -0.433 37.9-111.1 -65.1 149.1 33.1 46.6 4.4 47 45 A R H > S+ 0 0 90 18,-1.9 4,-2.6 2,-0.2 5,-0.2 0.910 118.4 47.3 -50.1 -51.3 36.1 48.5 2.8 48 46 A K H > S+ 0 0 109 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.948 112.2 49.2 -57.1 -54.7 36.5 45.8 0.1 49 47 A N H > S+ 0 0 36 1,-0.2 4,-2.0 2,-0.2 3,-0.2 0.926 112.2 49.8 -47.5 -51.6 32.8 45.7 -0.7 50 48 A Y H X S+ 0 0 11 -4,-3.1 4,-3.1 1,-0.2 5,-0.3 0.904 109.0 50.2 -58.7 -43.9 32.8 49.5 -1.0 51 49 A E H < S+ 0 0 92 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.831 109.2 52.2 -66.2 -30.4 35.8 49.6 -3.3 52 50 A A H < S+ 0 0 48 -4,-2.1 -1,-0.2 -3,-0.2 -2,-0.2 0.843 109.2 49.3 -71.1 -36.8 34.2 47.0 -5.6 53 51 A I H < S- 0 0 41 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.973 95.7-163.4 -62.9 -54.5 31.1 49.2 -5.7 54 52 A G < + 0 0 52 -4,-3.1 -3,-0.1 -5,-0.1 -1,-0.1 0.281 52.1 49.9 99.6 -8.3 33.4 52.1 -6.5 55 53 A R S S- 0 0 134 -5,-0.3 2,-0.1 20,-0.0 20,-0.1 -0.986 90.0 -87.6-157.0 151.1 31.3 55.1 -5.8 56 54 A P - 0 0 52 0, 0.0 20,-0.1 0, 0.0 5,-0.0 -0.445 44.9-124.0 -61.1 136.7 29.0 56.6 -3.1 57 55 A L > - 0 0 17 -2,-0.1 3,-0.9 1,-0.1 -14,-0.1 -0.767 30.6-117.2 -87.6 123.4 25.4 55.4 -3.5 58 56 A P T 3 S+ 0 0 89 0, 0.0 -18,-0.2 0, 0.0 3,-0.1 -0.095 88.5 20.2 -62.5 156.2 22.9 58.3 -3.8 59 57 A G T 3 S+ 0 0 57 1,-0.1 -19,-1.3 -20,-0.1 2,-0.3 0.599 109.6 84.5 64.9 16.1 20.1 59.0 -1.3 60 58 A R S < S- 0 0 24 -3,-0.9 2,-0.5 -20,-0.2 -1,-0.1 -0.992 84.2-110.1-144.5 144.9 21.8 57.0 1.5 61 59 A R - 0 0 73 -2,-0.3 -18,-2.8 -3,-0.1 2,-0.6 -0.716 36.3-148.1 -71.3 121.0 24.4 57.6 4.2 62 60 A N E -c 43 0A 5 -2,-0.5 15,-3.1 13,-0.4 2,-0.5 -0.871 16.7-174.5 -96.0 120.3 27.4 55.5 3.0 63 61 A I E -ce 44 77A 0 -20,-2.5 -18,-3.2 -2,-0.6 2,-0.5 -0.972 6.6-159.9-121.5 120.4 29.4 54.1 5.9 64 62 A I E -ce 45 78A 0 13,-2.8 15,-2.8 -2,-0.5 2,-0.5 -0.861 7.1-146.2-106.1 132.4 32.6 52.3 5.2 65 63 A V E +ce 46 79A 10 -20,-2.9 -18,-1.9 -2,-0.5 2,-0.3 -0.862 34.2 145.0-103.3 122.2 34.2 49.9 7.8 66 64 A T - 0 0 16 13,-1.9 5,-0.0 -2,-0.5 -2,-0.0 -0.980 51.5-137.9-152.7 152.8 38.0 49.7 7.9 67 65 A R S S+ 0 0 214 -2,-0.3 2,-0.6 2,-0.0 13,-0.1 0.527 79.3 104.8 -89.2 -8.0 40.8 49.3 10.4 68 66 A N > - 0 0 89 1,-0.1 3,-1.2 2,-0.0 -2,-0.1 -0.659 56.5-164.2 -81.2 111.6 42.7 52.0 8.5 69 67 A E T 3 S+ 0 0 141 -2,-0.6 -1,-0.1 1,-0.3 9,-0.0 0.529 87.2 52.8 -79.0 -5.4 42.6 55.2 10.6 70 68 A G T 3 S+ 0 0 52 2,-0.0 2,-0.4 0, 0.0 -1,-0.3 0.218 78.2 122.9-111.8 12.8 43.7 57.4 7.6 71 69 A Y < + 0 0 33 -3,-1.2 2,-0.3 -5,-0.0 -5,-0.1 -0.618 32.9 168.5 -76.8 128.2 41.1 56.1 5.1 72 70 A H - 0 0 157 -2,-0.4 2,-0.4 5,-0.0 5,-0.1 -0.992 14.4-175.7-142.8 134.5 38.9 58.9 3.6 73 71 A V > - 0 0 36 3,-0.4 3,-1.9 -2,-0.3 2,-0.1 -0.998 33.2-113.8-130.5 129.8 36.4 58.9 0.8 74 72 A E T 3 S+ 0 0 186 -2,-0.4 3,-0.1 1,-0.3 -2,-0.0 -0.371 103.1 13.7 -57.9 127.8 34.6 62.0 -0.5 75 73 A G T 3 S+ 0 0 67 1,-0.2 -13,-0.4 -2,-0.1 2,-0.3 0.471 112.8 96.4 83.3 3.4 30.9 61.7 0.1 76 74 A C < - 0 0 23 -3,-1.9 -3,-0.4 -15,-0.1 2,-0.3 -0.928 65.7-133.7-126.5 147.8 31.3 58.8 2.5 77 75 A E E -e 63 0A 69 -15,-3.1 -13,-2.8 -2,-0.3 2,-0.4 -0.741 21.2-142.5 -95.1 149.2 31.5 58.4 6.3 78 76 A V E +e 64 0A 23 -2,-0.3 2,-0.3 -15,-0.2 -13,-0.2 -0.950 18.0 179.0-120.0 129.1 34.2 56.1 7.8 79 77 A A E -e 65 0A 0 -15,-2.8 -13,-1.9 -2,-0.4 3,-0.1 -0.929 15.5-164.8-124.5 152.2 33.8 53.8 10.9 80 78 A H S S+ 0 0 39 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.365 70.7 16.1-121.4 3.1 36.5 51.6 12.4 81 79 A S S > S- 0 0 50 1,-0.1 4,-1.8 -14,-0.0 -1,-0.2 -0.976 80.9 -97.2-165.9 164.7 34.4 49.3 14.6 82 80 A V H > S+ 0 0 15 -2,-0.3 4,-2.4 1,-0.2 5,-0.1 0.927 122.2 50.9 -52.1 -48.5 30.8 48.1 15.4 83 81 A E H > S+ 0 0 131 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.874 105.7 53.0 -63.8 -41.4 30.6 50.7 18.2 84 82 A E H > S+ 0 0 70 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.879 110.2 50.1 -61.7 -36.4 31.7 53.6 16.0 85 83 A V H X S+ 0 0 0 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.936 109.7 50.2 -63.8 -47.1 28.9 52.6 13.6 86 84 A F H < S+ 0 0 15 -4,-2.4 4,-0.3 2,-0.2 -2,-0.2 0.887 111.2 49.3 -61.1 -39.3 26.4 52.5 16.5 87 85 A E H >< S+ 0 0 122 -4,-3.0 3,-1.4 1,-0.2 -2,-0.2 0.963 112.1 47.4 -59.6 -52.3 27.5 56.0 17.5 88 86 A L H 3< S+ 0 0 49 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.760 122.0 37.3 -61.0 -25.0 27.2 57.3 14.0 89 87 A C T >< S+ 0 0 0 -4,-1.8 3,-2.3 -5,-0.1 -1,-0.3 0.223 76.3 120.3-111.3 14.3 23.8 55.7 13.6 90 88 A K T < S+ 0 0 99 -3,-1.4 -88,-0.1 1,-0.3 -1,-0.1 0.747 82.5 41.3 -58.2 -25.7 22.4 56.2 17.2 91 89 A N T 3 S+ 0 0 133 -4,-0.2 -1,-0.3 -3,-0.2 2,-0.1 0.342 92.0 111.0-100.7 4.5 19.4 58.2 15.9 92 90 A E < - 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