==== 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 14-SEP-09 3JTW . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PEDIOCOCCUS PENTOSACEUS ATCC 25745; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 348 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20252.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 61 17.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 12.1 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 . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 . 1 0.3 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 . 47 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 56 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 1 1 0 1 3 3 1 0 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 1 2 4 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 . 0 2 0 0 0 2 0 2 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 2 0 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 2 A A 0 0 139 0, 0.0 2,-1.0 0, 0.0 103,-0.0 0.000 360.0 360.0 360.0 156.0 38.4 27.4 45.2 2 3 A R - 0 0 20 102,-0.3 2,-0.2 104,-0.1 108,-0.1 -0.789 360.0-149.5 -90.4 103.8 35.5 26.2 43.1 3 4 A K - 0 0 90 -2,-1.0 108,-2.9 127,-0.1 2,-0.6 -0.505 3.6-138.2 -77.1 143.3 35.8 22.4 43.2 4 5 A V E -a 111 0A 3 124,-0.2 127,-2.0 106,-0.2 126,-2.0 -0.911 24.3-164.8-105.8 122.5 34.5 20.5 40.2 5 6 A I E -ab 112 131A 8 106,-3.7 108,-2.7 -2,-0.6 2,-0.5 -0.893 17.7-163.5-117.5 137.1 32.6 17.3 41.2 6 7 A L E + b 0 132A 0 125,-2.4 127,-3.5 -2,-0.4 2,-0.4 -0.989 15.0 171.7-115.6 123.5 31.6 14.2 39.3 7 8 A F E + b 0 133A 30 106,-0.5 2,-0.3 -2,-0.5 127,-0.2 -0.983 21.3 139.5-135.5 105.3 28.9 12.2 41.0 8 9 A I E - b 0 134A 25 125,-1.7 127,-2.4 -2,-0.4 2,-0.4 -0.991 42.5-129.6-152.8 149.8 27.5 9.4 38.8 9 10 A A E + b 0 135A 40 -2,-0.3 2,-0.3 125,-0.2 127,-0.2 -0.808 30.5 164.3-102.7 145.9 26.4 5.7 39.0 10 11 A X E - b 0 136A 3 125,-2.5 127,-2.5 -2,-0.4 6,-0.2 -0.957 35.1-101.1-154.8 160.9 27.6 3.0 36.6 11 12 A S E > - b 0 137A 0 4,-2.0 3,-2.1 -2,-0.3 129,-0.2 -0.255 47.0 -95.1 -76.6 174.5 27.6 -0.8 36.3 12 13 A I T 3 S+ 0 0 80 127,-2.9 128,-0.2 125,-0.6 -1,-0.1 0.899 129.9 53.9 -58.5 -38.9 30.7 -3.0 37.1 13 14 A D T 3 S- 0 0 31 126,-0.5 -1,-0.3 2,-0.1 127,-0.1 0.132 123.0-107.2 -84.4 17.5 31.4 -2.8 33.3 14 15 A N < + 0 0 60 -3,-2.1 133,-2.5 1,-0.2 2,-0.4 0.724 68.0 146.5 71.8 26.0 31.3 1.1 33.4 15 16 A Y E -H 146 0B 30 131,-0.2 -4,-2.0 1,-0.1 131,-0.3 -0.818 29.5-171.7 -91.6 136.0 28.0 1.6 31.6 16 17 A I E S- 0 0 22 129,-3.0 2,-0.3 -2,-0.4 130,-0.1 0.576 71.1 -2.4-101.9 -14.6 25.9 4.6 32.7 17 18 A A E S-H 145 0B 7 128,-0.8 128,-2.2 126,-0.1 -1,-0.3 -0.976 79.1 -96.1-161.3 168.6 22.7 3.8 30.8 18 19 A D > - 0 0 23 4,-2.5 3,-2.3 -2,-0.3 127,-0.2 -0.162 56.3 -77.7 -81.0-178.0 21.5 1.3 28.3 19 20 A D T 3 S+ 0 0 98 1,-0.3 125,-0.1 125,-0.2 -1,-0.1 0.878 134.3 47.8 -40.4 -46.6 21.4 1.5 24.6 20 21 A Q T 3 S- 0 0 152 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.458 119.6-105.0 -80.1 -3.9 18.3 3.8 24.9 21 22 A G S < S+ 0 0 14 -3,-2.3 2,-0.2 1,-0.3 -2,-0.1 0.528 74.8 146.6 83.1 7.2 19.7 6.1 27.6 22 23 A A - 0 0 36 1,-0.1 -4,-2.5 -5,-0.0 -1,-0.3 -0.550 35.1-170.0 -78.7 141.6 17.5 4.3 30.2 23 24 A V >> + 0 0 65 -6,-0.2 4,-2.3 -2,-0.2 3,-1.0 0.319 56.3 106.6-109.0 8.3 18.8 3.9 33.8 24 25 A D H 3> S+ 0 0 71 1,-0.3 4,-2.3 2,-0.2 -1,-0.1 0.788 75.9 54.2 -64.1 -32.6 16.1 1.5 35.1 25 26 A W H 34 S+ 0 0 137 2,-0.2 4,-0.4 1,-0.2 -1,-0.3 0.753 108.4 50.3 -74.3 -22.3 18.4 -1.6 35.2 26 27 A L H X4 S+ 0 0 11 -3,-1.0 3,-1.2 2,-0.2 -2,-0.2 0.934 113.3 45.6 -72.2 -49.0 20.9 0.2 37.3 27 28 A E H >< S+ 0 0 124 -4,-2.3 3,-1.2 1,-0.2 -2,-0.2 0.873 107.0 59.1 -58.6 -39.1 18.1 1.3 39.7 28 29 A K T 3< S+ 0 0 139 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.721 99.1 61.3 -58.4 -23.1 16.7 -2.3 39.7 29 30 A N T < S+ 0 0 27 -3,-1.2 2,-0.4 -4,-0.4 -1,-0.2 0.189 71.8 112.2-105.3 17.7 20.0 -3.6 41.0 30 31 A V < - 0 0 56 -3,-1.2 2,-0.5 107,-0.1 137,-0.2 -0.720 53.5-156.4 -80.4 136.7 20.2 -1.7 44.3 31 32 A H + 0 0 88 135,-2.6 2,-0.2 -2,-0.4 137,-0.1 -0.808 53.4 19.4-124.9 92.8 19.8 -4.1 47.2 32 33 A G - 0 0 48 -2,-0.5 133,-0.0 134,-0.1 -2,-0.0 -0.611 66.1-114.6 137.7 171.9 18.6 -2.7 50.5 33 34 A T + 0 0 146 -2,-0.2 -1,-0.1 2,-0.0 2,-0.1 0.156 61.3 131.2-124.6 18.7 16.7 0.3 51.8 34 35 A E - 0 0 130 1,-0.1 2,-0.1 0, 0.0 131,-0.0 -0.381 59.1-108.3 -77.2 150.2 19.3 2.1 53.9 35 36 A S - 0 0 105 -2,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.399 26.6-162.7 -77.9 152.1 19.8 5.9 53.4 36 37 A D - 0 0 48 -2,-0.1 4,-0.3 129,-0.1 3,-0.2 -0.989 8.3-166.3-130.5 141.8 22.8 7.5 51.7 37 38 A D > + 0 0 81 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.287 60.2 102.4-107.5 3.7 23.6 11.2 52.1 38 39 A S H > S+ 0 0 6 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.894 84.9 47.8 -57.0 -44.6 26.2 11.6 49.3 39 40 A Y H > S+ 0 0 87 -3,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.953 115.0 42.2 -63.3 -51.9 23.8 13.2 47.0 40 41 A E H > S+ 0 0 83 -4,-0.3 4,-1.6 2,-0.2 -2,-0.2 0.885 115.8 51.4 -62.9 -37.6 22.4 15.7 49.5 41 42 A K H X S+ 0 0 98 -4,-2.6 4,-0.7 2,-0.2 -2,-0.2 0.950 114.5 41.2 -62.9 -53.5 25.8 16.5 50.8 42 43 A X H >X S+ 0 0 5 -4,-2.6 3,-1.7 1,-0.2 4,-0.7 0.949 113.3 54.8 -57.7 -50.0 27.3 17.2 47.4 43 44 A Y H >< S+ 0 0 25 -4,-3.0 3,-0.7 1,-0.3 -1,-0.2 0.819 101.9 57.3 -60.3 -32.9 24.2 19.1 46.3 44 45 A S H 3< S+ 0 0 30 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.749 105.8 51.7 -68.5 -23.2 24.5 21.4 49.3 45 46 A K H << S+ 0 0 109 -3,-1.7 65,-2.2 -4,-0.7 2,-0.2 0.572 97.3 82.3 -91.8 -11.1 28.0 22.5 48.2 46 47 A I E << +c 110 0A 3 -4,-0.7 65,-0.2 -3,-0.7 3,-0.1 -0.615 40.0 177.1 -99.0 151.1 27.2 23.4 44.6 47 48 A D E S+ 0 0 41 63,-2.2 27,-2.6 -2,-0.2 2,-0.4 0.332 74.3 49.5-116.0 -2.4 25.8 26.5 43.0 48 49 A T E -cd 111 74A 4 62,-1.2 64,-2.7 25,-0.2 2,-0.4 -0.999 55.5-165.2-146.2 135.3 26.1 25.2 39.4 49 50 A V E -cd 112 75A 0 25,-2.6 27,-2.5 -2,-0.4 2,-0.4 -0.959 10.2-164.2-117.4 140.4 25.3 22.1 37.3 50 51 A I E +cd 113 76A 0 62,-2.6 64,-2.3 -2,-0.4 65,-0.6 -0.985 22.8 146.5-126.0 131.0 26.8 21.5 33.9 51 52 A X E -cd 115 77A 0 25,-2.4 27,-2.4 -2,-0.4 65,-0.3 -0.973 41.9-101.5-156.4 168.7 25.3 19.0 31.4 52 53 A G E > - d 0 78A 8 63,-2.0 4,-2.0 -2,-0.3 27,-0.2 -0.333 44.4 -96.4 -90.5 174.2 24.7 18.2 27.8 53 54 A R H > S+ 0 0 123 25,-0.6 4,-2.0 1,-0.2 5,-0.2 0.849 120.4 49.8 -64.7 -40.5 21.5 18.6 25.9 54 55 A T H > S+ 0 0 70 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.921 110.8 49.2 -66.7 -40.2 20.3 15.0 26.2 55 56 A T H > S+ 0 0 20 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.907 110.4 52.5 -65.5 -40.5 20.8 14.9 29.9 56 57 A Y H X S+ 0 0 42 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.911 111.2 46.2 -58.8 -46.3 18.9 18.2 30.3 57 58 A E H X S+ 0 0 80 -4,-2.0 4,-2.2 2,-0.2 5,-0.3 0.952 113.6 48.7 -64.5 -48.6 16.0 16.8 28.4 58 59 A Q H X>S+ 0 0 77 -4,-3.0 4,-2.3 1,-0.2 5,-1.0 0.924 113.9 45.9 -56.2 -46.5 16.1 13.6 30.4 59 60 A V H X>S+ 0 0 9 -4,-3.0 5,-1.8 1,-0.2 4,-0.6 0.900 112.9 49.0 -66.9 -40.5 16.2 15.4 33.7 60 61 A T H <5S+ 0 0 44 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.872 125.3 29.8 -68.0 -32.7 13.5 17.9 32.8 61 62 A Q H <5S+ 0 0 145 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.960 131.8 25.2 -88.1 -63.8 11.2 15.1 31.6 62 63 A K H <5S+ 0 0 90 -4,-2.3 -3,-0.2 -5,-0.3 -2,-0.1 0.784 130.0 33.9 -78.7 -30.7 12.0 11.9 33.6 63 64 A L T < - 0 0 38 -2,-0.3 3,-1.9 1,-0.2 4,-0.2 -0.169 50.2-140.1 -50.9 120.8 12.9 21.3 36.9 69 70 A V T 3 S+ 0 0 51 -10,-0.3 3,-0.3 1,-0.3 -1,-0.2 0.772 99.2 40.7 -56.2 -31.1 14.8 19.5 39.6 70 71 A Y T > S+ 0 0 7 1,-0.2 3,-1.9 2,-0.1 -1,-0.3 0.065 74.5 117.5-111.5 24.8 17.8 21.8 39.4 71 72 A A T < S+ 0 0 33 -3,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.732 70.2 65.9 -60.2 -23.3 15.9 25.1 39.1 72 73 A D T 3 S+ 0 0 68 -3,-0.3 -1,-0.3 -4,-0.2 2,-0.3 0.265 103.1 52.7 -84.6 11.8 17.5 26.1 42.4 73 74 A R S < S- 0 0 48 -3,-1.9 2,-0.5 15,-0.1 -25,-0.2 -0.874 94.6 -92.4-136.0 168.3 21.0 26.1 40.8 74 75 A Q E -d 48 0A 65 -27,-2.6 -25,-2.6 -2,-0.3 2,-0.4 -0.762 44.0-154.9 -82.3 125.1 22.7 27.7 37.8 75 76 A T E -de 49 89A 1 13,-2.9 15,-2.5 -2,-0.5 2,-0.5 -0.860 13.1-167.4-108.9 130.1 22.6 25.4 34.8 76 77 A Y E -de 50 90A 44 -27,-2.5 -25,-2.4 -2,-0.4 2,-0.6 -0.983 6.6-161.1-106.4 130.9 25.0 25.3 31.8 77 78 A I E -de 51 91A 0 13,-2.6 15,-3.2 -2,-0.5 2,-0.8 -0.942 8.5-152.5-110.1 113.5 23.9 23.3 28.8 78 79 A V E +de 52 92A 13 -27,-2.4 -25,-0.6 -2,-0.6 2,-0.3 -0.819 46.0 120.0 -92.9 108.4 26.9 22.4 26.7 79 80 A T - 0 0 20 13,-1.9 4,-0.1 -2,-0.8 -2,-0.1 -0.976 69.7-125.8-164.1 154.5 25.5 22.0 23.2 80 81 A S S S+ 0 0 110 -2,-0.3 2,-0.1 2,-0.1 13,-0.1 0.559 79.9 110.1 -84.9 -12.6 25.7 23.5 19.7 81 82 A H S S- 0 0 102 11,-0.1 2,-1.5 1,-0.1 -2,-0.1 -0.432 75.0-127.5 -62.3 134.1 21.9 24.0 19.8 82 83 A L + 0 0 140 -2,-0.1 -1,-0.1 11,-0.0 -2,-0.1 -0.591 43.0 169.9 -89.7 79.9 21.0 27.7 19.9 83 84 A G - 0 0 16 -2,-1.5 2,-0.7 -4,-0.1 8,-0.2 -0.205 40.9 -91.9 -81.6 179.1 18.6 27.7 23.0 84 85 A E - 0 0 155 6,-0.1 -1,-0.1 -2,-0.0 2,-0.1 -0.818 40.0-138.4-101.1 114.5 17.2 30.7 24.8 85 86 A D - 0 0 94 -2,-0.7 2,-0.3 6,-0.1 5,-0.2 -0.376 22.4-176.4 -70.0 148.5 19.3 31.8 27.8 86 87 A T - 0 0 64 3,-2.9 3,-0.3 -2,-0.1 -1,-0.0 -0.827 46.9 -90.8-129.0 173.5 17.7 32.8 31.1 87 88 A D S S+ 0 0 129 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 0.711 129.6 31.0 -52.2 -26.1 19.0 34.1 34.4 88 89 A K S S+ 0 0 73 1,-0.2 -13,-2.9 -14,-0.1 2,-0.4 0.478 117.7 54.4-113.9 -7.5 19.3 30.5 35.5 89 90 A I E -e 75 0A 25 -3,-0.3 -3,-2.9 -15,-0.2 2,-0.4 -0.992 57.9-176.1-134.6 128.8 20.1 28.6 32.3 90 91 A K E -e 76 0A 51 -15,-2.5 -13,-2.6 -2,-0.4 2,-0.4 -0.987 19.0-141.4-129.9 129.6 22.9 29.3 29.9 91 92 A Y E -e 77 0A 58 -2,-0.4 2,-0.5 -15,-0.2 -13,-0.2 -0.746 18.3-159.3 -87.4 129.6 23.6 27.5 26.6 92 93 A W E +e 78 0A 25 -15,-3.2 -13,-1.9 -2,-0.4 -11,-0.1 -0.950 16.2 179.4-119.9 114.6 27.4 27.0 26.0 93 94 A K + 0 0 142 -2,-0.5 -1,-0.1 -15,-0.2 2,-0.1 0.394 61.1 76.2 -97.3 -1.5 28.5 26.4 22.4 94 95 A Q S S- 0 0 65 1,-0.2 -2,-0.1 2,-0.0 -15,-0.1 -0.233 98.4 -60.7 -98.0-171.3 32.3 26.2 23.2 95 96 A S > - 0 0 59 1,-0.1 4,-2.0 -2,-0.1 -1,-0.2 -0.407 37.9-124.3 -75.3 149.7 34.1 23.2 24.7 96 97 A P H > S+ 0 0 18 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.876 113.5 57.5 -55.0 -40.5 33.3 21.9 28.2 97 98 A V H > S+ 0 0 32 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.925 105.4 49.0 -54.8 -48.4 37.0 22.4 29.1 98 99 A E H > S+ 0 0 85 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.884 111.0 52.0 -59.8 -37.7 36.8 26.1 28.2 99 100 A L H X S+ 0 0 2 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.956 110.3 46.2 -62.8 -47.3 33.6 26.4 30.3 100 101 A V H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.900 111.2 51.9 -66.7 -40.0 35.2 24.9 33.4 101 102 A K H X S+ 0 0 107 -4,-2.3 4,-0.7 -5,-0.2 -1,-0.2 0.894 112.5 46.2 -63.7 -40.1 38.4 27.0 33.1 102 103 A R H >< S+ 0 0 104 -4,-1.9 3,-1.0 2,-0.2 -2,-0.2 0.936 111.4 50.6 -65.6 -48.9 36.3 30.2 32.9 103 104 A I H >< S+ 0 0 5 -4,-2.8 3,-2.4 1,-0.2 -2,-0.2 0.896 103.8 59.7 -53.4 -44.8 34.1 29.3 35.8 104 105 A Q H 3< S+ 0 0 69 -4,-2.3 -102,-0.3 1,-0.3 -1,-0.2 0.747 100.3 56.0 -61.7 -23.9 37.1 28.5 38.0 105 106 A K T << S+ 0 0 169 -3,-1.0 -1,-0.3 -4,-0.7 2,-0.2 0.304 100.5 83.8 -83.8 6.3 38.3 32.1 37.5 106 107 A E S < S- 0 0 83 -3,-2.4 2,-0.3 -104,-0.0 -104,-0.1 -0.705 87.7 -98.9-114.1 164.9 34.9 33.3 38.9 107 108 A K S S+ 0 0 191 -2,-0.2 2,-0.3 -106,-0.0 -2,-0.1 -0.612 73.0 76.0 -78.2 132.8 33.4 33.9 42.3 108 109 A G - 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