==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 16-NOV-08 2W3W . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM AVIUM; . AUTHOR A.K.W.LEUNG,R.C.REYNOLDS,D.W.BORHANI . 164 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9040.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 105 64.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 15.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 14.0 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 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 11 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 14.6 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 1 2 0 0 0 1 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 2 0 1 0 1 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 . 1 2 0 1 0 0 0 1 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 . 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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 3 A R 0 0 181 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -54.9 -2.4 -4.4 58.8 2 4 A A - 0 0 56 94,-0.1 2,-0.8 1,-0.0 94,-0.2 -0.587 360.0-142.9 -77.3 135.4 0.1 -2.2 57.0 3 5 A E - 0 0 39 92,-2.3 2,-0.4 -2,-0.3 110,-0.1 -0.883 16.2-149.6 -97.1 104.9 1.8 -3.7 54.0 4 6 A V - 0 0 15 -2,-0.8 110,-3.0 108,-0.5 111,-1.3 -0.654 18.7-168.1 -78.9 124.5 5.4 -2.5 54.0 5 7 A G E -ab 98 115A 1 92,-2.4 94,-3.3 -2,-0.4 2,-0.4 -0.827 17.1-150.4-113.0 153.9 6.9 -2.2 50.5 6 8 A L E -ab 99 116A 0 109,-2.0 111,-2.6 -2,-0.3 2,-0.4 -0.941 13.9-171.4-114.2 141.2 10.3 -1.7 49.0 7 9 A V E + b 0 117A 9 92,-2.3 2,-0.3 -2,-0.4 111,-0.2 -0.991 18.6 144.0-137.7 124.5 10.8 0.1 45.7 8 10 A W E - b 0 118A 13 109,-1.8 111,-2.3 -2,-0.4 2,-0.4 -0.979 37.6-134.1-149.8 164.2 14.1 0.3 43.7 9 11 A A E + b 0 119A 15 -2,-0.3 2,-0.3 109,-0.2 111,-0.2 -0.976 30.6 174.0-117.3 137.4 15.7 0.3 40.3 10 12 A Q E - b 0 120A 35 109,-2.8 111,-2.6 -2,-0.4 6,-0.2 -0.971 33.8-111.0-138.1 155.8 18.8 -1.7 39.6 11 13 A S E > - b 0 121A 0 4,-2.2 3,-2.2 -2,-0.3 111,-0.2 -0.416 44.5-105.1 -68.5 158.6 21.1 -2.7 36.8 12 14 A T T 3 S+ 0 0 67 109,-1.6 -1,-0.1 1,-0.3 110,-0.1 0.874 124.9 60.2 -52.0 -36.4 20.8 -6.4 35.8 13 15 A S T 3 S- 0 0 42 110,-0.4 -1,-0.3 108,-0.2 114,-0.1 0.478 124.1-103.4 -73.3 -3.7 24.2 -6.6 37.6 14 16 A G S < S+ 0 0 7 -3,-2.2 120,-2.7 1,-0.3 2,-0.3 0.512 71.1 141.5 96.3 11.3 22.7 -5.4 40.9 15 17 A V E +I 133 0B 0 118,-0.2 -4,-2.2 110,-0.2 -1,-0.3 -0.672 18.1 166.6 -90.6 135.7 23.8 -1.8 41.1 16 18 A I E + 0 0 21 116,-3.1 2,-0.3 -2,-0.3 117,-0.2 0.577 66.8 15.8-114.6 -18.9 21.5 0.9 42.5 17 19 A G E -I 132 0B 10 115,-1.6 115,-2.2 5,-0.2 -1,-0.3 -0.997 51.1-179.0-157.7 151.9 24.0 3.7 43.0 18 20 A R B > S+J 21 0C 85 3,-2.5 3,-1.6 -2,-0.3 113,-0.1 -0.969 75.6 5.0-153.7 136.0 27.4 5.0 42.2 19 21 A G T 3 S- 0 0 75 -2,-0.3 3,-0.1 1,-0.3 112,-0.1 0.774 128.4 -61.6 58.5 29.3 29.3 8.1 43.2 20 22 A G T 3 S+ 0 0 57 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.656 122.8 78.4 73.9 18.7 26.4 9.0 45.5 21 23 A D B < S-J 18 0C 102 -3,-1.6 -3,-2.5 31,-0.0 -1,-0.3 -0.817 90.6 -88.2-143.3 175.8 23.9 9.2 42.6 22 24 A I - 0 0 113 -2,-0.2 2,-0.3 -5,-0.2 -5,-0.2 -0.838 35.7-143.3 -93.4 124.9 21.9 7.0 40.3 23 25 A P S S+ 0 0 38 0, 0.0 2,-0.3 0, 0.0 -6,-0.1 -0.042 71.3 40.2 -90.3 39.0 24.0 6.1 37.2 24 26 A W - 0 0 35 -2,-0.3 2,-0.4 2,-0.0 -2,-0.1 -0.938 67.5-131.1-158.1 174.0 21.4 6.1 34.5 25 27 A S + 0 0 90 -2,-0.3 130,-0.2 128,-0.1 3,-0.1 -0.941 31.6 159.7-135.3 110.9 18.4 8.1 33.3 26 28 A V >> - 0 0 7 -2,-0.4 4,-1.7 1,-0.1 3,-1.5 -0.873 18.9-168.3-129.9 93.4 15.2 6.1 32.5 27 29 A P H 3> S+ 0 0 51 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.824 85.6 62.1 -56.5 -33.2 12.2 8.5 32.7 28 30 A E H 3> S+ 0 0 40 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.818 102.6 51.0 -62.6 -30.6 9.8 5.5 32.6 29 31 A D H <> S+ 0 0 26 -3,-1.5 4,-2.8 2,-0.2 -1,-0.2 0.889 107.4 52.1 -72.2 -41.5 11.3 4.3 35.9 30 32 A L H X S+ 0 0 88 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.915 108.9 51.4 -60.8 -39.5 10.8 7.7 37.4 31 33 A T H X S+ 0 0 91 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.945 111.0 47.8 -61.5 -45.4 7.2 7.6 36.3 32 34 A R H X S+ 0 0 78 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.930 110.9 50.9 -58.0 -48.9 6.8 4.2 37.9 33 35 A F H X S+ 0 0 39 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.911 110.9 48.4 -58.1 -44.8 8.4 5.4 41.1 34 36 A K H X S+ 0 0 102 -4,-2.5 4,-1.7 -5,-0.2 -1,-0.2 0.910 112.7 48.4 -59.5 -43.1 6.1 8.4 41.3 35 37 A E H < S+ 0 0 71 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.876 111.2 49.8 -70.1 -37.5 3.0 6.2 40.6 36 38 A V H < S+ 0 0 14 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.907 120.7 34.1 -61.4 -41.7 4.0 3.6 43.3 37 39 A T H >< S+ 0 0 0 -4,-1.8 3,-2.3 -5,-0.2 -2,-0.2 0.606 79.5 125.0-101.3 -14.6 4.6 6.2 46.0 38 40 A M T 3< S+ 0 0 117 -4,-1.7 24,-0.2 1,-0.3 23,-0.1 -0.202 86.0 7.2 -53.7 132.6 2.1 9.0 45.5 39 41 A G T 3 S+ 0 0 64 22,-1.4 -1,-0.3 1,-0.3 2,-0.2 0.459 111.1 101.7 79.4 0.8 0.1 9.7 48.6 40 42 A H S < S- 0 0 51 -3,-2.3 23,-0.8 54,-0.1 -1,-0.3 -0.689 80.4 -92.2-112.5 168.8 2.1 7.3 50.8 41 43 A T E -c 63 0A 3 -2,-0.2 57,-2.5 21,-0.2 2,-0.4 -0.598 38.1-155.2 -71.2 136.7 4.8 7.6 53.5 42 44 A V E -cd 64 98A 0 21,-3.0 23,-2.6 -2,-0.3 2,-0.4 -0.989 5.7-163.4-121.1 129.0 8.2 7.3 52.0 43 45 A I E +cd 65 99A 0 55,-2.6 57,-2.6 -2,-0.4 58,-0.5 -0.945 17.1 164.9-114.7 130.8 11.1 6.1 54.2 44 46 A M E -cd 66 101A 0 21,-2.4 23,-2.8 -2,-0.4 58,-0.3 -0.966 35.9-104.3-147.5 156.0 14.7 6.6 53.3 45 47 A G E > -c 67 0A 6 56,-2.2 4,-2.3 -2,-0.3 5,-0.2 -0.347 40.8-106.3 -74.3 163.4 18.2 6.5 54.6 46 48 A R H > S+ 0 0 59 21,-1.7 4,-2.1 1,-0.2 5,-0.1 0.855 118.9 52.5 -60.2 -36.4 20.0 9.7 55.4 47 49 A R H > S+ 0 0 142 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.918 108.5 50.7 -68.6 -38.7 22.4 9.4 52.3 48 50 A T H >> S+ 0 0 26 1,-0.2 4,-1.1 2,-0.2 3,-0.8 0.960 108.2 52.8 -63.5 -46.2 19.4 8.9 50.0 49 51 A W H >< S+ 0 0 14 -4,-2.3 3,-0.9 1,-0.3 -1,-0.2 0.925 111.1 46.4 -50.0 -49.2 17.8 12.0 51.4 50 52 A E H 3< S+ 0 0 98 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.736 109.0 56.9 -69.9 -20.9 20.9 14.0 50.7 51 53 A S H << S+ 0 0 51 -4,-1.4 -1,-0.2 -3,-0.8 -2,-0.2 0.600 82.7 105.7 -82.6 -17.9 21.2 12.5 47.2 52 54 A L S << S- 0 0 29 -4,-1.1 5,-0.1 -3,-0.9 2,-0.1 -0.363 84.9-102.3 -64.7 143.0 17.7 13.8 46.1 53 55 A P > - 0 0 78 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 -0.461 29.1-124.5 -59.9 140.0 17.7 16.7 43.8 54 56 A A G > S+ 0 0 79 1,-0.3 3,-1.2 2,-0.2 -2,-0.1 0.769 108.2 66.0 -60.2 -27.0 16.8 19.9 45.8 55 57 A K G 3 S+ 0 0 199 1,-0.3 -1,-0.3 4,-0.0 -3,-0.0 0.352 110.0 36.3 -80.2 4.5 13.9 20.6 43.4 56 58 A V G < S+ 0 0 53 -3,-2.0 -1,-0.3 3,-0.1 -2,-0.2 0.016 89.0 137.8-137.5 28.4 12.1 17.4 44.7 57 59 A R S < S+ 0 0 84 -3,-1.2 2,-0.2 2,-0.1 21,-0.1 -0.988 71.7 26.4-127.1 121.4 13.1 17.4 48.4 58 60 A P S S- 0 0 51 0, 0.0 20,-0.1 0, 0.0 -1,-0.1 0.688 107.8-116.1 -68.0 163.8 11.1 16.7 50.3 59 61 A L > - 0 0 14 -2,-0.2 3,-1.0 1,-0.1 -2,-0.1 -0.557 37.4-114.2 -70.4 124.4 9.1 14.6 47.8 60 62 A P T 3 S+ 0 0 88 0, 0.0 -21,-0.2 0, 0.0 3,-0.1 -0.319 88.9 11.7 -70.5 144.6 5.7 16.3 47.3 61 63 A G T 3 S+ 0 0 68 1,-0.2 -22,-1.4 -23,-0.1 2,-0.3 0.681 108.9 94.5 68.9 20.1 2.4 14.7 48.4 62 64 A R S < S- 0 0 33 -3,-1.0 2,-0.8 -23,-0.2 -21,-0.2 -0.981 82.0-115.2-135.8 147.7 4.2 12.1 50.4 63 65 A R E -c 41 0A 126 -23,-0.8 -21,-3.0 -2,-0.3 2,-0.4 -0.770 37.3-147.6 -83.4 111.2 5.1 11.9 54.1 64 66 A N E -c 42 0A 6 -2,-0.8 15,-2.4 13,-0.4 2,-0.4 -0.721 18.5-177.7 -88.0 129.8 8.9 11.9 54.0 65 67 A V E -ce 43 79A 0 -23,-2.6 -21,-2.4 -2,-0.4 2,-0.5 -0.994 8.3-160.6-127.3 128.3 10.8 10.0 56.8 66 68 A V E -ce 44 80A 0 13,-2.9 15,-2.7 -2,-0.4 2,-0.5 -0.959 8.7-146.2-115.6 126.5 14.6 10.0 57.0 67 69 A V E +ce 45 81A 12 -23,-2.8 -21,-1.7 -2,-0.5 2,-0.3 -0.818 30.8 152.9 -97.0 124.0 16.5 7.3 59.0 68 70 A S - 0 0 10 13,-2.2 -2,-0.0 -2,-0.5 -23,-0.0 -0.968 49.8-133.5-143.2 155.1 19.7 8.3 60.7 69 71 A R S S+ 0 0 223 -2,-0.3 13,-0.1 1,-0.1 3,-0.1 0.558 95.3 80.6 -81.9 -8.9 21.6 7.1 63.8 70 72 A R > - 0 0 102 1,-0.1 3,-2.1 11,-0.1 -1,-0.1 -0.838 64.6-166.9-103.5 101.3 21.9 10.8 64.7 71 73 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 9,-0.1 0.733 85.9 60.5 -60.9 -21.1 18.6 11.9 66.4 72 74 A D T 3 S+ 0 0 127 -3,-0.1 -3,-0.0 2,-0.1 -2,-0.0 0.494 73.0 128.4 -87.0 -1.8 19.7 15.6 66.0 73 75 A F < - 0 0 32 -3,-2.1 2,-0.5 1,-0.1 7,-0.1 -0.266 54.6-137.6 -57.3 135.4 19.9 15.5 62.2 74 76 A V + 0 0 115 5,-0.0 2,-0.4 2,-0.0 -1,-0.1 -0.868 26.8 172.5-102.9 122.6 17.9 18.3 60.6 75 77 A A > - 0 0 9 -2,-0.5 3,-2.3 3,-0.3 2,-0.2 -0.887 28.9-137.3-129.9 95.7 15.8 17.4 57.5 76 78 A E T 3 S+ 0 0 99 -2,-0.4 3,-0.1 1,-0.3 -2,-0.0 -0.355 87.6 7.1 -63.3 121.9 13.7 20.3 56.5 77 79 A G T 3 S+ 0 0 63 1,-0.3 -13,-0.4 -2,-0.2 2,-0.3 0.561 117.1 87.6 84.5 8.9 10.2 19.1 55.6 78 80 A A S < S- 0 0 21 -3,-2.3 2,-0.4 -15,-0.1 -3,-0.3 -0.930 75.3-118.9-131.6 159.0 10.8 15.5 56.7 79 81 A R E -e 65 0A 49 -15,-2.4 -13,-2.9 -2,-0.3 2,-0.5 -0.822 26.6-138.7 -91.8 138.3 10.5 13.6 60.0 80 82 A V E -e 66 0A 31 -2,-0.4 2,-0.3 -15,-0.2 -13,-0.2 -0.862 21.1-173.5-102.4 131.8 13.7 12.1 61.3 81 83 A A E -e 67 0A 4 -15,-2.7 -13,-2.2 -2,-0.5 -11,-0.1 -0.899 23.4-148.0-123.6 147.8 13.6 8.5 62.8 82 84 A G S S+ 0 0 56 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.407 80.3 11.5 -97.9 4.5 16.3 6.6 64.6 83 85 A S S > S- 0 0 43 1,-0.1 4,-2.1 -14,-0.0 5,-0.1 -0.959 79.0-102.3-166.7 162.1 15.3 3.1 63.4 84 86 A L H > S+ 0 0 3 -2,-0.3 4,-2.7 2,-0.2 5,-0.2 0.883 121.6 56.1 -60.3 -40.9 13.0 1.3 60.9 85 87 A E H > S+ 0 0 119 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.894 109.3 45.9 -62.2 -38.6 10.6 0.6 63.8 86 88 A A H > S+ 0 0 35 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.899 112.1 52.1 -67.6 -40.7 10.4 4.4 64.5 87 89 A A H X S+ 0 0 0 -4,-2.1 4,-0.8 1,-0.2 -2,-0.2 0.907 108.4 50.3 -61.2 -41.5 10.0 5.1 60.8 88 90 A L H < S+ 0 0 37 -4,-2.7 4,-0.4 1,-0.2 3,-0.3 0.814 104.7 57.7 -70.9 -29.7 7.1 2.7 60.5 89 91 A A H >< S+ 0 0 74 -4,-1.3 3,-1.5 1,-0.2 -1,-0.2 0.895 101.9 56.1 -64.0 -38.3 5.4 4.3 63.5 90 92 A Y H 3< S+ 0 0 106 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.727 90.4 73.4 -67.0 -21.1 5.4 7.7 61.7 91 93 A A T >< S+ 0 0 3 -4,-0.8 3,-2.1 -3,-0.3 -1,-0.3 0.787 79.5 177.1 -62.3 -25.0 3.6 6.0 58.8 92 94 A G T < - 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