==== 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 OXIDO-REDUCTASE 25-JUN-82 4DFR . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.J.FILMAN,D.A.MATTHEWS,J.T.BOLIN,J.KRAUT . 320 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15915.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 221 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 16.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 13.1 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 . 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 . 1 0.3 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 . 33 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 50 15.6 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 4 1 1 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 0 6 0 2 1 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 1 0 0 0 0 2 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 . 1 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 1 A M 0 0 84 0, 0.0 90,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 132.2 25.1 58.6 5.0 2 2 A I E -a 91 0A 22 104,-0.5 106,-2.0 88,-0.2 107,-1.2 -0.827 360.0-173.0-102.4 129.3 23.1 56.9 7.9 3 3 A S E -ab 92 109A 0 88,-3.6 90,-2.3 -2,-0.4 2,-0.4 -0.962 12.9-147.4-124.0 148.0 24.6 56.8 11.3 4 4 A L E -ab 93 110A 0 105,-1.6 107,-3.0 -2,-0.4 2,-0.4 -0.916 11.2-168.7-109.9 135.5 23.5 55.1 14.5 5 5 A I E + b 0 111A 1 88,-2.7 2,-0.3 -2,-0.4 107,-0.2 -0.991 17.4 156.5-129.2 135.6 24.1 56.5 17.9 6 6 A A E - b 0 112A 0 105,-2.0 107,-2.3 -2,-0.4 2,-0.6 -0.954 38.6-137.1-156.3 152.1 23.5 54.6 21.0 7 7 A A E - b 0 113A 12 -2,-0.3 2,-0.4 105,-0.2 8,-0.3 -0.957 32.7-167.2-120.6 114.2 24.5 54.3 24.7 8 8 A L E - b 0 114A 1 105,-2.8 107,-3.2 -2,-0.6 6,-0.2 -0.908 12.6-151.0-112.3 131.2 25.1 50.6 25.7 9 9 A A > - 0 0 4 4,-2.8 3,-1.6 -2,-0.4 4,-0.3 -0.369 56.5 -55.0 -84.5 178.2 25.5 49.1 29.1 10 10 A V G > S+ 0 0 47 107,-2.1 3,-1.0 105,-0.3 109,-0.3 -0.255 131.1 26.0 -51.4 145.7 27.7 45.8 29.6 11 11 A D G 3 S- 0 0 134 1,-0.2 -1,-0.2 -3,-0.1 114,-0.1 0.702 129.2 -80.8 67.1 15.1 26.4 43.0 27.2 12 12 A R G < S+ 0 0 85 -3,-1.6 113,-2.4 1,-0.2 -1,-0.2 0.787 75.8 170.6 70.3 13.7 25.1 45.6 24.9 13 13 A V B < -H 124 0B 8 -3,-1.0 -4,-2.8 -4,-0.3 2,-0.3 -0.480 8.9-174.7 -59.8 132.2 21.9 46.1 27.0 14 14 A I - 0 0 11 109,-1.5 109,-0.4 -6,-0.2 -6,-0.1 -0.841 31.6 -78.5-125.0 165.1 19.9 49.0 25.8 15 15 A G - 0 0 31 -2,-0.3 82,-0.5 -8,-0.3 81,-0.2 -0.287 34.0-177.9 -70.9 155.9 16.7 50.7 27.0 16 16 A M S S- 0 0 114 2,-0.4 -1,-0.1 80,-0.1 29,-0.1 0.762 71.5 -46.1-108.0 -58.7 13.3 49.2 26.4 17 17 A E S S+ 0 0 108 1,-0.4 2,-0.2 287,-0.1 3,-0.1 0.510 114.2 72.0-145.9 -59.6 10.9 51.6 27.9 18 18 A N S S- 0 0 74 1,-0.2 -1,-0.4 290,-0.1 -2,-0.4 -0.430 93.9 -88.0 -69.4 157.1 11.8 52.8 31.5 19 19 A A - 0 0 14 285,-2.5 -1,-0.2 288,-0.4 287,-0.1 -0.168 49.2-103.9 -66.7 143.1 14.8 55.3 31.9 20 20 A M - 0 0 32 285,-0.1 2,-1.6 1,-0.1 288,-0.2 -0.505 31.4-110.4 -69.4 141.8 18.2 53.6 32.2 21 21 A P S S+ 0 0 34 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.500 82.8 85.7 -77.8 69.3 19.7 53.5 35.6 22 22 A W - 0 0 26 -2,-1.6 2,-0.4 95,-0.0 286,-0.1 -0.976 62.9-139.9-157.2 163.0 22.6 56.0 35.1 23 23 A N + 0 0 59 -2,-0.3 125,-2.1 156,-0.1 126,-0.2 -0.856 34.3 156.0-127.7 99.3 23.3 59.7 35.3 24 24 A L >> + 0 0 7 -2,-0.4 4,-1.9 123,-0.2 3,-1.2 -0.709 11.1 165.8-135.8 74.7 25.7 60.7 32.3 25 25 A P H 3> S+ 0 0 51 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.894 79.8 62.3 -57.6 -31.0 25.4 64.2 31.5 26 26 A A H 3> S+ 0 0 23 1,-0.2 4,-1.6 2,-0.2 121,-0.1 0.874 103.0 50.3 -62.3 -30.4 28.7 63.8 29.5 27 27 A D H <> S+ 0 0 2 -3,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.862 107.3 53.2 -76.7 -36.1 27.0 61.3 27.2 28 28 A L H X S+ 0 0 61 -4,-1.9 4,-3.0 2,-0.2 -2,-0.2 0.806 108.0 50.4 -66.3 -31.5 24.1 63.7 26.7 29 29 A A H X S+ 0 0 53 -4,-2.0 4,-3.2 2,-0.2 5,-0.2 0.918 110.7 49.4 -65.0 -39.1 26.6 66.4 25.6 30 30 A W H X S+ 0 0 5 -4,-1.6 4,-1.7 2,-0.2 -2,-0.2 0.931 110.5 52.3 -65.9 -46.8 28.2 64.0 23.2 31 31 A F H X S+ 0 0 0 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.886 112.1 43.6 -58.0 -48.4 24.7 63.2 22.0 32 32 A K H >X S+ 0 0 107 -4,-3.0 4,-2.7 2,-0.2 3,-0.5 0.902 112.0 52.7 -68.7 -42.2 23.9 66.8 21.4 33 33 A R H 3< S+ 0 0 160 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.834 115.6 41.6 -54.4 -39.4 27.3 67.7 19.7 34 34 A N H 3< S+ 0 0 22 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.644 121.9 37.0 -89.6 -4.9 26.9 64.8 17.3 35 35 A T H X< S+ 0 0 0 -4,-1.4 3,-1.6 -3,-0.5 -2,-0.2 0.679 83.5 113.2-113.4 -18.2 23.2 65.2 16.4 36 36 A L T 3< S+ 0 0 60 -4,-2.7 21,-0.2 1,-0.3 20,-0.1 -0.212 83.8 17.5 -65.9 140.9 22.6 69.0 16.4 37 37 A D T 3 S+ 0 0 136 19,-2.3 -1,-0.3 1,-0.3 20,-0.2 0.628 111.4 96.2 82.5 11.0 21.8 70.4 13.0 38 38 A K S < S- 0 0 45 -3,-1.6 20,-0.8 18,-0.1 -1,-0.3 -0.926 81.8-100.5-130.7 161.5 20.9 67.0 11.6 39 39 A P E -c 58 0A 6 0, 0.0 53,-2.2 0, 0.0 2,-0.4 -0.516 38.2-151.3 -78.7 145.6 17.8 65.0 11.2 40 40 A V E -cd 59 92A 0 18,-3.0 20,-2.4 -2,-0.3 2,-0.5 -0.987 5.3-154.5-118.6 131.7 17.1 62.4 13.9 41 41 A I E +cd 60 93A 0 51,-2.6 53,-3.1 -2,-0.4 54,-0.5 -0.912 23.9 161.2-108.4 126.2 15.2 59.1 13.7 42 42 A M E -cd 61 95A 0 18,-2.2 20,-2.7 -2,-0.5 54,-0.2 -0.973 32.1-125.1-138.9 163.5 13.6 57.6 16.6 43 43 A G E > -c 62 0A 8 52,-2.0 4,-2.0 -2,-0.3 3,-0.3 -0.324 42.6 -93.9 -93.8-174.9 10.9 55.1 17.6 44 44 A R H > S+ 0 0 61 18,-0.6 4,-1.9 1,-0.2 5,-0.2 0.810 120.0 50.3 -76.9 -29.0 8.1 55.8 19.9 45 45 A H H > S+ 0 0 97 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.847 111.1 54.0 -74.4 -28.7 9.3 54.7 23.3 46 46 A T H > S+ 0 0 17 -3,-0.3 4,-2.1 2,-0.2 5,-0.3 0.922 105.9 55.1 -61.8 -51.2 12.4 56.9 22.6 47 47 A W H X S+ 0 0 16 -4,-2.0 4,-2.3 1,-0.2 5,-0.2 0.942 110.2 42.7 -46.2 -57.6 10.1 59.8 21.8 48 48 A E H < S+ 0 0 96 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.847 107.5 57.8 -72.3 -25.4 8.4 59.6 25.1 49 49 A S H < S+ 0 0 21 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.904 114.3 40.7 -65.0 -41.2 11.5 59.1 27.1 50 50 A I H < S- 0 0 12 -4,-2.1 -2,-0.2 -3,-0.1 -3,-0.2 0.872 92.4-162.3 -65.2 -48.3 12.8 62.5 25.6 51 51 A G < + 0 0 43 -4,-2.3 -3,-0.1 -5,-0.3 -4,-0.1 0.480 55.1 40.3 69.0 18.8 9.5 64.0 26.0 52 52 A R S S- 0 0 112 -5,-0.2 2,-0.1 3,-0.0 -1,-0.0 -0.946 96.9 -73.6-170.0 165.9 9.8 66.9 23.7 53 53 A P - 0 0 30 0, 0.0 5,-0.0 0, 0.0 19,-0.0 -0.463 49.0-115.3 -72.9 142.7 11.2 67.7 20.4 54 54 A L > - 0 0 2 -2,-0.1 3,-1.1 -14,-0.1 2,-0.1 -0.713 36.4-124.4 -77.1 129.9 15.1 68.0 20.3 55 55 A P T 3 S+ 0 0 73 0, 0.0 -18,-0.1 0, 0.0 3,-0.1 -0.345 88.3 21.8 -75.9 148.0 15.8 71.5 19.4 56 56 A G T 3 S+ 0 0 48 1,-0.2 -19,-2.3 -20,-0.1 2,-0.3 0.506 109.9 90.6 73.2 16.1 18.0 72.3 16.4 57 57 A R S < S- 0 0 23 -3,-1.1 2,-0.6 -21,-0.2 -1,-0.2 -0.949 82.4-116.4-138.0 150.3 17.2 68.9 14.9 58 58 A K E -c 39 0A 98 -20,-0.8 -18,-3.0 -2,-0.3 2,-0.6 -0.847 35.8-145.9 -82.6 114.4 14.6 67.7 12.6 59 59 A N E -c 40 0A 9 -2,-0.6 14,-2.5 12,-0.3 2,-0.5 -0.858 18.4-177.6 -89.8 118.1 12.6 65.0 14.8 60 60 A I E -ce 41 73A 0 -20,-2.4 -18,-2.2 -2,-0.6 2,-0.5 -0.979 9.1-160.3-115.3 121.7 11.3 62.0 12.8 61 61 A I E -ce 42 74A 0 12,-2.3 14,-3.0 -2,-0.5 2,-0.7 -0.910 2.0-159.2-106.4 114.8 9.2 59.4 14.7 62 62 A L E +ce 43 75A 20 -20,-2.7 -18,-0.6 -2,-0.5 2,-0.3 -0.849 37.9 131.0 -98.5 114.8 8.9 56.0 13.0 63 63 A S - 0 0 17 12,-2.5 4,-0.1 -2,-0.7 -2,-0.1 -0.989 60.5-130.0-158.5 159.5 5.9 54.2 14.5 64 64 A S S S+ 0 0 104 -2,-0.3 -1,-0.1 2,-0.1 12,-0.1 0.670 92.3 71.7 -89.5 -21.0 2.8 52.3 13.4 65 65 A Q S S- 0 0 154 1,-0.1 2,-0.5 -3,-0.1 -2,-0.2 0.531 89.5 -83.0 -89.3-172.1 0.6 54.4 15.6 66 66 A P - 0 0 44 0, 0.0 2,-1.7 0, 0.0 3,-0.1 -0.939 35.3 -83.1-125.1 144.4 -0.2 57.9 14.9 67 67 A G + 0 0 46 -2,-0.5 7,-0.0 1,-0.2 5,-0.0 -0.268 36.0 166.3 -44.9 72.8 0.8 61.5 15.2 68 68 A T + 0 0 88 -2,-1.7 2,-0.3 1,-0.1 -1,-0.2 0.995 68.3 55.6 -53.8 -56.4 -0.1 62.8 18.6 69 69 A D > - 0 0 35 -3,-0.1 3,-1.2 1,-0.1 -1,-0.1 -0.416 57.1-159.4-102.2 137.1 2.2 65.9 17.9 70 70 A D T 3 S+ 0 0 158 -2,-0.3 -1,-0.1 1,-0.3 4,-0.0 0.718 87.6 69.1 -75.7 -18.7 2.4 68.6 15.3 71 71 A R T 3 S+ 0 0 148 2,-0.0 2,-0.3 -18,-0.0 -12,-0.3 0.371 98.2 52.7 -83.6 2.3 6.0 69.6 15.9 72 72 A V S < S- 0 0 12 -3,-1.2 2,-0.7 -14,-0.1 -12,-0.2 -0.905 84.6-107.8-135.2 159.4 7.5 66.3 14.6 73 73 A T E -e 60 0A 47 -14,-2.5 -12,-2.3 -2,-0.3 2,-0.4 -0.866 28.3-154.3 -93.0 123.2 7.3 64.2 11.5 74 74 A W E -e 61 0A 54 -2,-0.7 2,-0.3 -14,-0.2 -12,-0.2 -0.809 18.0-178.4 -88.9 109.3 5.4 61.0 12.0 75 75 A V E -e 62 0A 12 -14,-3.0 -12,-2.5 -2,-0.4 3,-0.1 -0.854 24.4-158.8-116.0 154.2 6.5 58.2 9.6 76 76 A K S S+ 0 0 56 -2,-0.3 2,-0.3 -14,-0.2 -1,-0.1 0.664 71.8 28.4-110.2 -19.8 5.2 54.6 9.2 77 77 A S S > S- 0 0 42 1,-0.1 4,-1.9 -13,-0.0 -1,-0.2 -0.955 77.7-104.8-145.0 166.9 8.2 53.0 7.4 78 78 A V H > S+ 0 0 26 -2,-0.3 4,-3.2 1,-0.3 5,-0.3 0.947 117.3 48.0 -40.0 -62.0 11.9 53.0 6.8 79 79 A D H > S+ 0 0 126 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.847 108.5 50.3 -62.5 -40.9 11.6 54.4 3.5 80 80 A E H > S+ 0 0 94 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.669 109.5 53.7 -67.9 -24.4 9.4 57.2 4.4 81 81 A A H X S+ 0 0 0 -4,-1.9 4,-0.6 2,-0.2 -2,-0.2 0.960 108.1 51.7 -70.8 -47.9 11.8 58.2 7.3 82 82 A I H >X S+ 0 0 54 -4,-3.2 3,-1.3 1,-0.2 4,-0.7 0.907 112.4 43.4 -48.8 -54.1 14.6 58.3 4.8 83 83 A A H >< S+ 0 0 76 -4,-1.7 3,-1.8 -5,-0.3 -1,-0.2 0.912 103.5 65.5 -65.7 -41.7 12.8 60.6 2.5 84 84 A A H 3< S+ 0 0 21 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.603 98.4 60.7 -55.2 -21.3 11.5 62.8 5.4 85 85 A C H << S- 0 0 9 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.743 90.7-154.5 -84.1 -24.1 15.1 63.7 5.9 86 86 A G << - 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