==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 28-JAN-09 2W9S . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE TYPE 1 FROM TN4003; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR H.H.SOUTTER,J.R.MILLER . 942 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45258.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 649 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 160 17.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 136 14.4 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 . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.3 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 . 95 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 135 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 12 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 16 2 6 3 3 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 . 5 6 0 0 0 0 12 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 . 6 0 0 0 0 0 6 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 1 A T 0 0 95 0, 0.0 88,-2.6 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 134.0 9.6 9.6 57.4 2 2 A L E +a 89 0A 32 86,-0.2 104,-3.0 102,-0.1 105,-1.1 -0.986 360.0 177.6-114.7 120.9 11.8 8.3 54.6 3 3 A S E -ab 90 107A 0 86,-2.6 88,-2.9 -2,-0.5 2,-0.3 -0.970 26.6-137.3-129.0 138.1 10.7 4.8 53.4 4 4 A I E -ab 91 108A 0 103,-2.3 105,-2.9 -2,-0.4 2,-0.4 -0.727 18.8-170.1 -81.2 143.2 11.8 2.4 50.7 5 5 A I E + b 0 109A 6 86,-2.2 2,-0.3 -2,-0.3 105,-0.2 -0.990 22.5 143.6-131.7 128.4 9.0 0.7 48.8 6 6 A V E - b 0 110A 10 103,-2.1 105,-2.4 -2,-0.4 2,-0.4 -0.988 38.8-142.6-154.7 155.9 10.0 -2.2 46.5 7 7 A A E + b 0 111A 14 -2,-0.3 2,-0.3 103,-0.2 105,-0.2 -0.993 30.0 167.5-119.3 132.7 8.8 -5.6 45.1 8 8 A H E - b 0 112A 8 103,-2.2 105,-3.3 -2,-0.4 6,-0.2 -0.971 28.3-126.0-143.3 157.8 11.5 -8.3 44.6 9 9 A D E > - b 0 113A 0 4,-1.6 3,-2.4 -2,-0.3 107,-0.2 -0.215 48.5 -81.9 -94.4-174.7 11.4 -12.0 43.9 10 10 A K T 3 S+ 0 0 75 105,-2.0 106,-0.1 103,-0.5 104,-0.1 0.739 134.0 52.2 -68.6 -15.4 13.3 -14.7 45.9 11 11 A Q T 3 S- 0 0 0 104,-0.4 581,-2.4 106,-0.1 -1,-0.3 0.431 117.6-115.5 -90.0 3.2 16.4 -13.9 44.0 12 12 A R < + 0 0 14 -3,-2.4 111,-2.5 1,-0.3 2,-0.3 0.700 62.9 154.6 59.8 25.1 16.0 -10.2 44.9 13 13 A V E +H 122 0B 0 109,-0.2 -4,-1.6 104,-0.1 109,-0.3 -0.598 16.5 171.8 -68.9 140.1 15.5 -9.4 41.1 14 14 A I E + 0 0 16 107,-2.2 2,-0.3 1,-0.3 108,-0.2 0.527 55.3 14.1-122.1 -14.4 13.5 -6.2 40.6 15 15 A G E -H 121 0B 7 106,-1.0 105,-2.7 5,-0.2 106,-1.3 -0.993 43.7-165.5-161.6 159.3 13.7 -5.5 36.9 16 16 A Y B > S-I 19 0C 3 3,-2.4 3,-1.4 -2,-0.3 356,-0.1 -0.933 82.1 -8.6-154.9 124.2 14.6 -6.6 33.5 17 17 A Q T 3 S- 0 0 39 -2,-0.3 3,-0.1 1,-0.3 102,-0.0 0.869 127.1 -58.0 54.6 39.3 15.0 -4.4 30.3 18 18 A N T 3 S+ 0 0 75 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.729 120.8 93.6 64.1 26.8 13.7 -1.4 32.3 19 19 A Q B < S-I 16 0C 109 -3,-1.4 -3,-2.4 31,-0.0 -1,-0.2 -0.883 85.4 -94.3-135.2 165.9 10.4 -3.1 33.1 20 20 A L - 0 0 97 -2,-0.3 352,-0.4 -5,-0.2 -5,-0.2 -0.665 30.3-139.0 -76.3 138.7 9.0 -5.1 36.0 21 21 A P S S+ 0 0 3 0, 0.0 351,-0.4 0, 0.0 2,-0.2 0.933 82.8 39.9 -66.3 -36.1 9.4 -8.9 35.3 22 22 A W S S- 0 0 11 349,-0.1 2,-0.5 350,-0.1 -2,-0.1 -0.530 72.4-134.5-110.3 164.7 5.9 -9.8 36.7 23 23 A H + 0 0 122 -2,-0.2 0, 0.0 121,-0.1 0, 0.0 -0.958 32.4 165.2-119.0 111.6 2.5 -8.2 36.5 24 24 A L >> - 0 0 5 -2,-0.5 4,-1.5 1,-0.1 3,-1.1 -0.844 18.4-171.3-132.0 91.2 0.9 -8.3 40.0 25 25 A P H 3> S+ 0 0 36 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.783 86.1 60.3 -51.0 -33.8 -2.1 -6.0 40.4 26 26 A N H 3> S+ 0 0 6 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.841 102.8 52.5 -70.9 -32.7 -2.3 -6.5 44.1 27 27 A D H <> S+ 0 0 10 -3,-1.1 4,-2.6 2,-0.2 -1,-0.2 0.911 109.1 49.1 -61.0 -44.7 1.2 -5.0 44.4 28 28 A L H X S+ 0 0 76 -4,-1.5 4,-2.0 1,-0.2 -2,-0.2 0.881 110.9 50.3 -63.1 -39.1 0.1 -2.0 42.5 29 29 A K H X S+ 0 0 75 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.889 110.2 50.1 -61.7 -37.8 -2.9 -1.7 44.8 30 30 A H H X S+ 0 0 15 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.934 108.4 53.0 -69.7 -47.2 -0.6 -1.9 47.8 31 31 A I H X S+ 0 0 30 -4,-2.6 4,-2.2 1,-0.2 5,-0.2 0.886 110.5 48.1 -41.2 -53.8 1.6 0.9 46.2 32 32 A K H X S+ 0 0 62 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.907 108.6 52.5 -64.7 -44.4 -1.4 3.1 45.9 33 33 A Q H < S+ 0 0 72 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.910 117.1 39.0 -59.8 -43.5 -2.6 2.5 49.4 34 34 A L H < S+ 0 0 40 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.845 122.7 36.3 -75.8 -36.6 0.8 3.5 50.9 35 35 A T H >< S+ 0 0 0 -4,-2.2 3,-2.4 -5,-0.2 -3,-0.2 0.621 77.5 119.1-102.9 -11.6 1.8 6.3 48.7 36 36 A T T 3< S+ 0 0 3 -4,-1.8 21,-0.2 1,-0.3 3,-0.1 -0.305 89.6 12.0 -57.9 131.9 -1.4 8.3 47.9 37 37 A G T 3 S+ 0 0 12 19,-3.5 -1,-0.3 1,-0.3 20,-0.2 0.398 116.8 90.8 84.7 -3.0 -1.0 11.9 49.2 38 38 A N S < S- 0 0 16 -3,-2.4 20,-2.6 18,-0.2 2,-0.4 -0.220 80.8 -87.6-112.7-163.0 2.7 11.4 49.8 39 39 A T E -cd 58 89A 12 49,-2.2 51,-3.0 18,-0.2 2,-0.5 -0.944 26.7-156.7-120.6 135.2 5.9 12.0 47.9 40 40 A L E -cd 59 90A 0 18,-3.3 20,-3.2 -2,-0.4 2,-0.6 -0.926 1.4-165.5-106.7 131.7 7.7 9.6 45.4 41 41 A V E +cd 60 91A 0 49,-2.8 51,-3.0 -2,-0.5 52,-0.5 -0.969 18.4 173.6-109.2 116.7 11.4 10.0 44.6 42 42 A M E -c 61 0A 0 18,-2.8 20,-2.5 -2,-0.6 52,-0.2 -0.947 30.3-123.1-124.1 146.5 12.2 7.9 41.6 43 43 A A E > -c 62 0A 8 50,-2.9 4,-1.9 -2,-0.4 3,-0.2 -0.386 41.0 -97.3 -84.7 169.0 15.5 7.8 39.7 44 44 A R H > S+ 0 0 72 18,-1.1 4,-2.6 1,-0.2 5,-0.2 0.839 117.1 49.1 -69.7 -39.8 15.4 8.6 36.0 45 45 A K H > S+ 0 0 130 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.903 112.1 52.4 -69.0 -34.1 15.2 5.2 34.2 46 46 A T H > S+ 0 0 31 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.945 108.7 49.2 -61.7 -44.1 12.4 4.2 36.6 47 47 A F H X S+ 0 0 5 -4,-1.9 4,-3.2 1,-0.2 -2,-0.2 0.938 111.8 49.7 -62.2 -43.8 10.5 7.4 35.7 48 48 A E H < S+ 0 0 101 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.834 107.4 53.8 -66.8 -29.1 10.9 6.7 32.0 49 49 A S H < S+ 0 0 55 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.912 113.2 42.2 -67.2 -43.1 9.8 3.1 32.4 50 50 A I H < S- 0 0 69 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.889 98.2-154.4 -73.1 -38.2 6.6 4.2 34.1 51 51 A G < + 0 0 43 -4,-3.2 -3,-0.1 -5,-0.3 -1,-0.1 0.113 61.5 34.8 96.1 -18.9 6.3 7.1 31.5 52 52 A K S S- 0 0 109 -5,-0.2 20,-0.1 18,-0.0 2,-0.1 -0.975 92.4 -87.0-158.5 156.4 4.3 9.7 33.4 53 53 A P - 0 0 26 0, 0.0 20,-0.1 0, 0.0 5,-0.0 -0.414 48.8-109.6 -69.9 155.9 3.9 10.9 37.0 54 54 A L > - 0 0 27 1,-0.1 3,-0.7 -2,-0.1 -14,-0.1 -0.689 36.6-108.8 -88.1 139.5 1.5 8.9 39.1 55 55 A P T 3 S+ 0 0 47 0, 0.0 -1,-0.1 0, 0.0 125,-0.1 -0.239 91.0 23.6 -60.9 150.0 -1.7 10.8 40.1 56 56 A N T 3 S+ 0 0 22 122,-0.4 -19,-3.5 1,-0.2 2,-0.3 0.698 107.8 70.1 71.5 25.7 -2.5 12.0 43.6 57 57 A R S < S- 0 0 24 -3,-0.7 2,-0.5 -21,-0.2 -18,-0.2 -0.975 88.4 -93.3-159.1 167.0 1.0 12.2 45.0 58 58 A R E -c 39 0A 101 -20,-2.6 -18,-3.3 -2,-0.3 2,-0.6 -0.732 37.4-152.4 -85.3 130.7 4.0 14.4 44.5 59 59 A N E -c 40 0A 6 13,-0.5 15,-2.6 -2,-0.5 2,-0.5 -0.894 14.5-179.4-109.6 119.0 6.5 13.0 41.9 60 60 A V E -ce 41 74A 0 -20,-3.2 -18,-2.8 -2,-0.6 2,-0.4 -0.966 9.2-159.5-117.3 132.7 10.1 13.8 42.2 61 61 A V E -ce 42 75A 0 13,-2.7 15,-2.8 -2,-0.5 2,-0.5 -0.910 6.9-146.4-117.2 138.7 12.7 12.5 39.7 62 62 A L E +ce 43 76A 25 -20,-2.5 -18,-1.1 -2,-0.4 2,-0.3 -0.889 36.0 140.5-109.3 129.1 16.4 12.3 40.3 63 63 A T - 0 0 12 13,-2.0 -2,-0.0 -2,-0.5 -20,-0.0 -0.977 52.8-136.8-162.1 152.2 18.7 12.8 37.4 64 64 A N S S+ 0 0 151 -2,-0.3 2,-0.8 3,-0.0 13,-0.1 0.319 74.2 111.7 -97.6 5.2 22.1 14.5 36.5 65 65 A Q > - 0 0 85 1,-0.2 3,-1.8 2,-0.1 -2,-0.0 -0.711 55.0-161.2 -81.5 109.3 20.5 15.9 33.3 66 66 A A T 3 S+ 0 0 103 -2,-0.8 -1,-0.2 1,-0.3 -3,-0.0 0.829 89.6 48.9 -60.4 -34.1 20.3 19.7 33.8 67 67 A S T 3 S+ 0 0 97 -3,-0.1 -1,-0.3 2,-0.0 2,-0.1 0.366 79.2 130.1 -90.5 8.1 17.7 20.1 31.0 68 68 A F < + 0 0 29 -3,-1.8 2,-0.3 2,-0.0 7,-0.1 -0.388 29.6 159.3 -62.1 132.6 15.5 17.3 32.3 69 69 A H + 0 0 145 -2,-0.1 2,-0.3 5,-0.0 5,-0.1 -0.974 13.6 169.2-156.3 142.4 11.9 18.5 32.5 70 70 A H > - 0 0 53 3,-0.4 3,-1.6 -2,-0.3 2,-0.2 -0.975 41.4 -96.3-155.0 146.9 8.5 16.9 32.6 71 71 A E T 3 S+ 0 0 114 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 -0.395 108.7 6.9 -65.6 120.4 4.9 18.1 33.3 72 72 A G T 3 S+ 0 0 64 1,-0.2 -13,-0.5 -2,-0.2 2,-0.4 0.702 106.0 110.6 82.4 19.6 3.9 17.4 36.9 73 73 A V < - 0 0 14 -3,-1.6 -3,-0.4 -15,-0.1 2,-0.3 -0.994 55.7-150.0-126.2 128.9 7.4 16.3 38.0 74 74 A D E -e 60 0A 76 -15,-2.6 -13,-2.7 -2,-0.4 2,-0.4 -0.790 23.1-142.4 -88.1 149.7 9.8 18.1 40.3 75 75 A V E -e 61 0A 46 -2,-0.3 2,-0.3 -15,-0.2 -13,-0.2 -0.900 19.0-177.8-120.3 133.8 13.5 17.4 39.5 76 76 A I E -e 62 0A 9 -15,-2.8 -13,-2.0 -2,-0.4 3,-0.1 -0.901 13.4-161.5-124.3 163.3 16.4 16.9 41.9 77 77 A N + 0 0 69 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.302 68.6 35.5-131.0 3.4 20.1 16.3 41.0 78 78 A S S > S- 0 0 47 1,-0.1 3,-0.9 -14,-0.0 4,-0.3 -0.983 74.7-116.7-154.0 160.6 21.7 14.9 44.1 79 79 A L G >> S+ 0 0 72 -2,-0.3 3,-1.4 1,-0.2 4,-0.6 0.766 108.8 69.8 -68.4 -27.6 20.8 12.6 47.0 80 80 A D G >4 S+ 0 0 111 1,-0.3 3,-0.6 2,-0.2 4,-0.5 0.835 89.6 62.8 -59.7 -32.1 21.3 15.4 49.4 81 81 A E G X4 S+ 0 0 67 -3,-0.9 3,-0.6 1,-0.2 -1,-0.3 0.720 87.6 71.5 -67.9 -18.8 18.1 17.0 48.1 82 82 A I G X4 S+ 0 0 4 -3,-1.4 3,-1.9 -4,-0.3 -1,-0.2 0.928 91.6 57.1 -61.6 -45.9 16.1 14.1 49.2 83 83 A K G << S+ 0 0 161 -4,-0.6 -1,-0.2 -3,-0.6 -2,-0.2 0.738 100.6 60.6 -48.2 -31.8 16.5 15.2 52.9 84 84 A E G < S+ 0 0 152 -3,-0.6 -1,-0.3 -4,-0.5 2,-0.2 0.480 80.4 101.0 -83.3 -4.3 15.0 18.5 52.0 85 85 A L < - 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