==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 28-JAN-09 2W9T . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE TYPE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR H.H.SOUTTER,J.R.MILLER . 318 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15884.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 214 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 17.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 13.2 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 . 2 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 . 32 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 45 14.2 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 1 0 0 4 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 0 2 4 2 2 0 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 0 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 . 0 0 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 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 T 0 0 94 0, 0.0 88,-3.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 130.2 26.1 8.0 -2.2 2 2 A L E -a 89 0A 14 86,-0.2 104,-2.2 102,-0.1 105,-1.3 -0.957 360.0-178.2-109.7 117.4 24.5 10.7 -0.1 3 3 A S E -ab 90 107A 0 86,-3.5 88,-2.5 -2,-0.5 2,-0.4 -0.963 22.9-136.0-121.0 136.8 25.1 10.1 3.6 4 4 A I E -ab 91 108A 0 103,-2.6 105,-2.9 -2,-0.4 2,-0.4 -0.702 14.0-162.4 -76.1 140.1 24.1 12.0 6.7 5 5 A I E + b 0 109A 4 86,-2.3 88,-0.4 -2,-0.4 2,-0.3 -0.994 28.4 148.2-112.8 122.3 26.7 12.6 9.4 6 6 A V E - b 0 110A 5 103,-2.3 105,-2.5 -2,-0.4 2,-0.4 -0.998 35.0-153.6-148.8 150.7 25.2 13.5 12.9 7 7 A A E + b 0 111A 20 -2,-0.3 8,-0.9 103,-0.2 2,-0.3 -0.992 31.2 155.4-119.7 135.4 25.7 13.2 16.7 8 8 A H E -Cb 14 112A 2 103,-2.9 105,-2.0 -2,-0.4 6,-0.2 -0.979 31.6-118.8-155.4 175.4 22.8 13.3 19.0 9 9 A D > - 0 0 1 4,-1.6 3,-2.8 -2,-0.3 107,-0.2 -0.354 50.5 -76.4-109.2-175.7 21.3 12.4 22.4 10 10 A K T 3 S+ 0 0 33 105,-1.7 106,-0.1 1,-0.3 104,-0.1 0.524 132.9 45.1 -65.9 -1.7 18.4 10.3 23.7 11 11 A Q T 3 S- 0 0 31 104,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.320 120.3-106.5-120.9 12.9 16.0 13.0 22.8 12 12 A R < + 0 0 34 -3,-2.8 111,-2.7 1,-0.3 2,-0.3 0.591 66.4 154.9 74.6 16.3 17.6 13.6 19.3 13 13 A V B -I 122 0B 12 109,-0.2 -4,-1.6 104,-0.1 2,-0.3 -0.590 44.5-127.3 -71.5 126.6 19.1 16.9 20.6 14 14 A I B > -C 8 0A 10 107,-2.3 3,-0.6 -2,-0.3 2,-0.5 -0.639 21.8-126.9 -79.8 131.5 22.2 17.7 18.4 15 15 A G T 3 S- 0 0 11 -8,-0.9 4,-0.2 -2,-0.3 -8,-0.1 -0.751 79.2 -16.9 -88.0 129.1 25.3 18.3 20.5 16 16 A Y T > S- 0 0 136 -2,-0.5 3,-1.9 1,-0.1 -1,-0.2 0.860 88.4-146.0 45.2 49.0 27.2 21.7 19.8 17 17 A Q T < S+ 0 0 50 -3,-0.6 77,-0.2 1,-0.2 -1,-0.1 -0.103 75.0 22.2 -34.8 137.4 25.5 22.1 16.5 18 18 A N T 3 S+ 0 0 16 75,-1.0 2,-0.3 1,-0.2 32,-0.2 0.251 103.9 102.0 75.6 -5.3 27.6 23.7 13.8 19 19 A Q S < S- 0 0 89 -3,-1.9 -1,-0.2 -4,-0.2 27,-0.1 -0.783 80.5-105.1-109.7 148.9 30.9 22.9 15.4 20 20 A L - 0 0 23 -2,-0.3 2,-2.4 26,-0.1 3,-0.3 -0.487 51.1-107.8 -49.6 132.7 33.6 20.3 14.8 21 21 A P > + 0 0 8 0, 0.0 3,-1.3 0, 0.0 7,-0.5 -0.273 62.2 150.5 -76.5 60.2 33.1 17.8 17.7 22 22 A W T 3 S+ 0 0 186 -2,-2.4 6,-0.0 1,-0.3 -2,-0.0 0.811 72.0 59.6 -54.1 -30.2 36.1 18.8 19.7 23 23 A H T 3 S+ 0 0 64 -3,-0.3 -1,-0.3 1,-0.3 -7,-0.0 0.626 109.1 41.3 -85.8 -18.6 34.1 17.7 22.8 24 24 A L S X> S- 0 0 11 -3,-1.3 4,-1.2 121,-0.1 3,-0.7 -0.768 72.1-178.9-121.3 92.0 33.7 14.1 21.6 25 25 A P H 3> S+ 0 0 36 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.657 78.4 59.2 -62.1 -30.3 37.1 13.2 20.1 26 26 A N H 3> S+ 0 0 27 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.885 108.9 48.9 -62.8 -43.3 36.1 9.7 19.0 27 27 A D H <> S+ 0 0 7 -3,-0.7 4,-2.4 2,-0.2 -1,-0.2 0.833 105.7 53.4 -64.6 -38.9 33.6 11.4 16.9 28 28 A L H X S+ 0 0 37 -4,-1.2 4,-2.1 -7,-0.5 -2,-0.2 0.873 111.4 48.2 -63.0 -37.0 36.0 14.0 15.4 29 29 A K H X S+ 0 0 123 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.919 109.1 54.0 -72.7 -34.5 38.2 11.0 14.4 30 30 A H H X S+ 0 0 33 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.942 109.6 46.9 -61.3 -47.6 35.1 9.3 12.9 31 31 A I H X S+ 0 0 7 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.926 111.3 52.3 -53.6 -55.9 34.3 12.3 10.8 32 32 A K H X S+ 0 0 131 -4,-2.1 4,-0.9 2,-0.2 -2,-0.2 0.897 112.5 44.5 -40.8 -52.2 37.9 12.6 9.7 33 33 A Q H < S+ 0 0 116 -4,-2.4 3,-0.2 1,-0.2 -2,-0.2 0.907 115.3 47.1 -75.1 -40.0 38.0 9.0 8.5 34 34 A L H < S+ 0 0 32 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.958 118.7 36.0 -63.2 -50.3 34.6 9.0 6.8 35 35 A T H >< S+ 0 0 0 -4,-2.5 3,-1.9 -5,-0.2 2,-0.4 0.521 83.8 115.2 -89.9 -0.9 34.9 12.2 4.8 36 36 A T T 3< S+ 0 0 59 -4,-0.9 21,-0.2 1,-0.3 20,-0.1 -0.529 89.3 12.4 -75.8 125.9 38.5 12.1 3.9 37 37 A G T 3 S+ 0 0 60 19,-2.8 -1,-0.3 -2,-0.4 20,-0.2 0.535 123.4 76.5 89.6 7.2 38.9 11.8 0.1 38 38 A N S < S- 0 0 48 -3,-1.9 20,-2.4 18,-0.2 2,-0.4 -0.365 87.4 -77.9-141.1-163.9 35.2 12.6 -0.3 39 39 A T E -de 58 89A 10 49,-2.1 51,-2.8 18,-0.2 2,-0.6 -0.952 27.3-161.1-123.6 132.8 32.8 15.6 -0.2 40 40 A L E -de 59 90A 0 18,-3.0 20,-2.7 -2,-0.4 2,-0.6 -0.958 4.9-161.3-117.6 105.5 31.4 17.4 2.8 41 41 A V E -de 60 91A 0 49,-3.0 51,-2.8 -2,-0.6 2,-0.3 -0.813 21.0-176.4 -79.8 118.7 28.3 19.5 2.3 42 42 A M E -de 61 92A 0 18,-2.8 20,-2.5 -2,-0.6 51,-0.2 -0.883 30.3-110.4-123.0 143.3 28.0 22.0 5.2 43 43 A A E >> -d 62 0A 21 49,-1.0 4,-2.2 -2,-0.3 3,-0.8 -0.461 37.7-115.0 -57.7 141.6 25.5 24.6 6.3 44 44 A R H 3> S+ 0 0 30 18,-1.2 4,-1.8 1,-0.3 5,-0.1 0.868 118.5 53.7 -47.0 -43.3 27.0 28.0 6.0 45 45 A K H 3> S+ 0 0 155 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.724 106.8 56.0 -72.8 -24.6 26.9 28.5 9.8 46 46 A T H <> S+ 0 0 0 -3,-0.8 4,-1.9 2,-0.2 -2,-0.2 0.926 106.3 47.7 -70.4 -45.8 28.9 25.3 10.0 47 47 A F H X S+ 0 0 6 -4,-2.2 4,-3.0 1,-0.2 -2,-0.2 0.851 110.1 53.2 -61.5 -31.0 31.6 26.6 7.7 48 48 A E H < S+ 0 0 105 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.882 105.5 52.8 -81.0 -35.5 31.8 29.8 9.7 49 49 A S H < S+ 0 0 59 -4,-1.6 -1,-0.2 -31,-0.2 -2,-0.2 0.952 117.2 39.3 -48.7 -53.3 32.3 27.9 13.0 50 50 A I H < S- 0 0 36 -4,-1.9 -2,-0.2 -32,-0.2 -3,-0.1 0.987 90.6-160.8 -67.5 -58.5 35.2 26.0 11.3 51 51 A G < + 0 0 40 -4,-3.0 -3,-0.1 -5,-0.1 -1,-0.1 0.266 60.7 41.8 105.5 -3.3 36.6 29.1 9.4 52 52 A K S S- 0 0 139 -5,-0.2 2,-0.1 18,-0.1 20,-0.1 -0.982 92.2 -81.5-162.9 153.7 38.6 27.3 6.8 53 53 A P - 0 0 34 0, 0.0 20,-0.1 0, 0.0 5,-0.0 -0.406 41.0-119.0 -60.9 139.9 38.4 24.2 4.5 54 54 A L > - 0 0 29 -2,-0.1 3,-0.5 1,-0.1 5,-0.1 -0.513 39.1-111.0 -64.7 135.8 39.2 20.8 5.9 55 55 A P T 3 S+ 0 0 86 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.347 88.6 20.6 -75.4 154.9 42.1 19.3 4.0 56 56 A N T 3 S+ 0 0 128 1,-0.1 -19,-2.8 -20,-0.1 2,-0.3 0.762 106.2 77.9 72.3 28.2 41.9 16.4 1.6 57 57 A R S < S- 0 0 33 -3,-0.5 2,-0.5 -21,-0.2 -18,-0.2 -0.973 86.9 -97.9-163.6 147.5 38.3 16.5 0.8 58 58 A R E -d 39 0A 96 -20,-2.4 -18,-3.0 -2,-0.3 2,-0.6 -0.712 39.1-153.6 -73.0 122.2 36.0 18.5 -1.3 59 59 A N E -df 40 73A 5 13,-0.5 15,-2.1 -2,-0.5 2,-0.4 -0.907 14.6-178.6-103.1 123.2 34.3 21.2 0.9 60 60 A V E -df 41 74A 0 -20,-2.7 -18,-2.8 -2,-0.6 2,-0.4 -0.974 9.2-159.6-125.9 137.6 31.0 22.5 -0.2 61 61 A V E -df 42 75A 0 13,-2.2 15,-2.1 -2,-0.4 2,-0.5 -0.960 9.9-144.8-120.9 129.6 28.9 25.2 1.5 62 62 A L E +df 43 76A 31 -20,-2.5 -18,-1.2 -2,-0.4 2,-0.3 -0.874 40.4 142.6 -94.5 116.3 25.1 25.7 1.2 63 63 A T - 0 0 12 13,-2.4 -2,-0.1 -2,-0.5 13,-0.0 -0.989 49.9-152.0-160.0 149.4 24.3 29.5 1.3 64 64 A N + 0 0 154 -2,-0.3 2,-0.8 14,-0.0 13,-0.1 -0.082 68.3 114.4-113.0 19.7 21.8 32.0 -0.3 65 65 A Q > - 0 0 84 1,-0.2 3,-2.1 2,-0.0 -2,-0.0 -0.862 55.1-160.1 -99.8 104.7 24.4 34.7 0.3 66 66 A A T 3 S+ 0 0 108 -2,-0.8 -1,-0.2 1,-0.3 -3,-0.0 0.780 87.0 51.9 -58.7 -35.5 25.6 35.8 -3.2 67 67 A S T 3 S+ 0 0 100 2,-0.0 -1,-0.3 0, 0.0 2,-0.2 0.381 78.3 126.4 -82.7 -3.2 28.9 37.4 -1.9 68 68 A F < + 0 0 25 -3,-2.1 2,-0.3 2,-0.0 7,-0.1 -0.428 29.9 157.5 -60.8 129.2 30.0 34.3 -0.0 69 69 A H + 0 0 129 -2,-0.2 2,-0.3 2,-0.0 5,-0.1 -0.963 16.2 167.2-143.3 142.0 33.5 33.2 -1.0 70 70 A H > - 0 0 62 3,-0.4 3,-1.8 -2,-0.3 2,-0.1 -0.934 42.5-112.5-145.2 130.8 36.2 31.2 0.6 71 71 A E T 3 S+ 0 0 143 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 -0.388 106.6 20.8 -50.2 130.0 39.3 29.9 -1.4 72 72 A G T 3 S+ 0 0 61 1,-0.2 -13,-0.5 -20,-0.1 2,-0.5 0.547 102.1 107.4 79.3 6.5 38.9 26.0 -1.5 73 73 A V E < -f 59 0A 14 -3,-1.8 -3,-0.4 -15,-0.1 2,-0.4 -0.988 57.2-153.3-114.4 124.3 35.2 26.1 -0.8 74 74 A D E -f 60 0A 73 -15,-2.1 -13,-2.2 -2,-0.5 2,-0.3 -0.779 20.5-144.0 -83.1 140.0 32.7 25.2 -3.6 75 75 A V E -f 61 0A 56 -2,-0.4 2,-0.3 -15,-0.2 -13,-0.2 -0.831 17.3-173.2-110.9 140.8 29.3 27.0 -3.0 76 76 A I E -f 62 0A 7 -15,-2.1 -13,-2.4 -2,-0.3 3,-0.1 -0.929 10.5-160.4-123.1 154.0 25.7 25.7 -3.7 77 77 A N + 0 0 94 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.610 68.8 36.7-114.2 -16.2 22.6 27.9 -3.3 78 78 A S S > S- 0 0 42 1,-0.1 3,-1.8 -14,-0.0 4,-0.3 -0.992 74.6-117.6-136.2 152.3 19.9 25.3 -3.1 79 79 A L G >> S+ 0 0 70 -2,-0.3 3,-1.9 1,-0.3 4,-0.5 0.839 108.0 67.8 -38.5 -45.5 19.1 21.8 -1.7 80 80 A D G 34 S+ 0 0 121 1,-0.3 4,-0.5 2,-0.2 3,-0.4 0.699 90.6 60.2 -58.7 -26.2 18.5 20.5 -5.2 81 81 A E G <4 S+ 0 0 61 -3,-1.8 -1,-0.3 1,-0.2 3,-0.2 0.691 89.3 70.4 -84.3 -13.0 22.2 20.8 -6.3 82 82 A I T X4 S+ 0 0 2 -3,-1.9 3,-1.5 -4,-0.3 -1,-0.2 0.817 93.3 56.6 -64.7 -39.0 23.4 18.4 -3.6 83 83 A K T 3< S+ 0 0 133 -4,-0.5 -1,-0.2 -3,-0.4 -2,-0.2 0.741 104.7 56.9 -68.7 -20.3 21.8 15.4 -5.5 84 84 A E T 3 S+ 0 0 147 -4,-0.5 -1,-0.3 -3,-0.2 2,-0.3 0.404 81.7 108.4 -85.6 -1.0 24.0 16.6 -8.4 85 85 A L < - 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