==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/IMMUNE SYSTEM 06-APR-12 4EJ1 . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.OYEN,V.SRINIVASAN . 572 6 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25447.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 375 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 137 24.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 43 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 2 6 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 2 6 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 0 0 PARALLEL BRIDGES PER LADDER . 2 0 6 2 1 5 4 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 2 0 1 1 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 92 0, 0.0 90,-3.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 151.7 19.4 48.2 31.2 2 2 A I E -a 91 0A 16 104,-0.4 106,-2.5 88,-0.2 107,-1.3 -0.888 360.0-178.0-106.3 134.6 22.1 49.7 33.3 3 3 A S E -ab 92 109A 0 88,-3.3 90,-2.9 -2,-0.4 2,-0.4 -0.958 16.9-145.2-128.6 148.9 24.3 52.5 31.9 4 4 A L E -ab 93 110A 0 105,-2.2 107,-3.0 -2,-0.3 2,-0.4 -0.944 10.6-166.8-109.8 137.6 27.2 54.5 33.3 5 5 A I E + b 0 111A 0 88,-2.4 2,-0.3 -2,-0.4 107,-0.2 -0.990 21.8 153.4-121.3 129.0 27.8 58.2 32.5 6 6 A A E - b 0 112A 0 105,-2.3 107,-2.1 -2,-0.4 2,-0.5 -0.985 41.4-130.7-151.1 155.2 31.1 59.8 33.3 7 7 A A E - b 0 113A 4 -2,-0.3 2,-0.5 105,-0.2 8,-0.4 -0.973 32.3-168.7-108.6 120.2 33.6 62.6 32.4 8 8 A L E - b 0 114A 2 105,-3.2 107,-2.9 -2,-0.5 6,-0.2 -0.940 13.9-157.3-116.9 125.6 37.1 61.3 32.0 9 9 A A > - 0 0 3 4,-2.9 3,-0.9 -2,-0.5 4,-0.2 -0.224 59.2 -55.7 -73.0-176.5 40.4 63.2 31.7 10 10 A V G > S+ 0 0 3 107,-2.0 3,-1.4 105,-0.4 109,-0.3 -0.241 130.5 29.9 -63.0 157.0 43.2 61.3 30.0 11 11 A D G 3 S- 0 0 41 537,-2.2 -1,-0.2 1,-0.2 538,-0.1 0.754 130.8 -78.3 58.8 27.9 44.2 58.0 31.6 12 12 A R G < S+ 0 0 94 -3,-0.9 113,-2.9 536,-0.5 -1,-0.2 0.644 79.6 167.6 58.4 19.6 40.5 57.6 32.6 13 13 A V B < -H 124 0B 10 -3,-1.4 -4,-2.9 111,-0.2 2,-0.3 -0.420 9.9-177.6 -64.2 132.4 41.1 60.1 35.6 14 14 A I + 0 0 15 109,-2.3 109,-0.4 -6,-0.2 2,-0.3 -0.868 9.7 152.7-126.5 165.1 37.8 61.2 37.1 15 15 A G - 0 0 22 -8,-0.4 2,-0.5 -2,-0.3 -8,-0.2 -0.969 51.5 -56.8-168.3-177.3 36.8 63.6 39.9 16 16 A M > - 0 0 58 -2,-0.3 3,-2.3 1,-0.1 4,-0.5 -0.676 47.9-134.4 -75.7 126.6 34.1 65.9 41.3 17 17 A E G > S+ 0 0 28 -2,-0.5 3,-1.0 1,-0.3 5,-0.3 0.795 100.8 62.6 -54.7 -36.4 33.3 68.5 38.7 18 18 A N G 3 S+ 0 0 68 1,-0.2 -1,-0.3 316,-0.1 313,-0.1 0.528 112.2 38.8 -72.0 -3.0 33.4 71.5 41.1 19 19 A A G < S+ 0 0 60 -3,-2.3 -1,-0.2 315,-0.1 -2,-0.2 0.324 89.4 108.1-123.6 2.8 37.1 70.7 41.7 20 20 A M S < S- 0 0 19 -3,-1.0 2,-2.2 -4,-0.5 315,-0.2 -0.651 77.4-120.1 -81.1 140.6 38.2 69.7 38.1 21 21 A P S S+ 0 0 38 0, 0.0 2,-0.3 0, 0.0 381,-0.1 -0.384 83.1 73.3 -84.8 64.4 40.4 72.3 36.4 22 22 A W - 0 0 10 -2,-2.2 2,-0.4 -5,-0.3 313,-0.2 -0.971 67.6-136.0-162.0 163.7 38.1 73.0 33.5 23 23 A N + 0 0 34 -2,-0.3 125,-2.6 311,-0.1 126,-0.3 -0.975 30.2 163.3-129.6 113.6 34.8 74.6 32.6 24 24 A L >> + 0 0 7 -2,-0.4 4,-1.9 123,-0.2 3,-1.1 -0.512 9.6 163.1-134.6 70.8 32.6 72.5 30.3 25 25 A P H 3> S+ 0 0 60 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.804 79.1 61.7 -54.7 -30.8 29.0 73.7 30.2 26 26 A A H 3> S+ 0 0 29 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.840 105.2 46.3 -67.0 -33.6 28.5 71.6 27.1 27 27 A D H <> S+ 0 0 0 -3,-1.1 4,-2.6 2,-0.2 -1,-0.2 0.878 109.1 53.9 -74.2 -40.0 29.3 68.4 28.9 28 28 A L H X S+ 0 0 64 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.895 109.6 48.7 -60.1 -38.6 27.0 69.4 31.8 29 29 A A H X S+ 0 0 62 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.829 109.8 52.7 -68.2 -35.0 24.2 69.9 29.3 30 30 A W H X S+ 0 0 26 -4,-1.3 4,-1.9 2,-0.2 -2,-0.2 0.897 109.7 49.0 -62.9 -44.3 25.0 66.5 27.8 31 31 A F H X S+ 0 0 0 -4,-2.6 4,-1.1 2,-0.2 5,-0.2 0.938 112.7 46.1 -60.3 -49.9 24.8 64.9 31.3 32 32 A K H >X S+ 0 0 107 -4,-2.2 4,-2.6 1,-0.2 3,-0.6 0.917 112.1 51.8 -62.7 -41.4 21.5 66.4 32.1 33 33 A R H 3< S+ 0 0 193 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.865 113.7 43.2 -66.6 -34.3 20.1 65.5 28.7 34 34 A N H 3< S+ 0 0 18 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.545 120.9 39.4 -91.4 -7.9 21.1 61.9 29.0 35 35 A T H X< S+ 0 0 0 -4,-1.1 3,-1.3 -3,-0.6 -2,-0.2 0.664 83.3 116.7-108.9 -25.6 20.0 61.5 32.7 36 36 A L T 3< S+ 0 0 63 -4,-2.6 21,-0.2 1,-0.2 20,-0.1 -0.106 84.4 11.7 -48.6 137.4 16.7 63.4 32.7 37 37 A N T 3 S+ 0 0 139 19,-1.9 -1,-0.2 1,-0.2 20,-0.2 0.734 111.0 97.2 65.3 24.8 13.6 61.3 33.5 38 38 A K S < S- 0 0 41 -3,-1.3 20,-0.2 18,-0.2 -1,-0.2 -0.969 82.9 -97.2-137.2 152.4 15.7 58.3 34.5 39 39 A P - 0 0 9 0, 0.0 53,-2.4 0, 0.0 2,-0.4 -0.495 36.5-153.9 -64.7 140.2 16.8 57.0 38.0 40 40 A V E -cd 59 92A 0 18,-3.0 20,-2.8 51,-0.2 2,-0.5 -0.969 3.9-159.6-118.6 134.6 20.3 58.1 38.9 41 41 A I E +cd 60 93A 0 51,-2.3 53,-2.7 -2,-0.4 2,-0.3 -0.952 21.6 166.1-112.9 129.6 22.4 56.0 41.3 42 42 A M E -c 61 0A 0 18,-2.8 20,-2.8 -2,-0.5 54,-0.3 -0.955 32.8-112.4-142.8 159.4 25.3 57.7 43.0 43 43 A G E > -c 62 0A 7 52,-2.1 4,-2.4 -2,-0.3 20,-0.2 -0.351 40.1-100.4 -83.9 173.0 27.8 57.3 45.8 44 44 A R H > S+ 0 0 78 18,-0.7 4,-2.6 1,-0.2 5,-0.2 0.891 119.4 48.9 -65.8 -45.7 27.8 59.4 49.0 45 45 A H H > S+ 0 0 115 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.855 111.8 51.0 -65.4 -32.2 30.7 61.8 48.1 46 46 A T H > S+ 0 0 3 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.928 109.5 51.4 -65.7 -46.0 29.0 62.4 44.7 47 47 A W H X S+ 0 0 19 -4,-2.4 4,-2.2 1,-0.2 5,-0.3 0.917 112.2 45.9 -51.6 -48.3 25.8 63.2 46.6 48 48 A E H < S+ 0 0 106 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.849 110.5 52.9 -69.2 -32.0 27.7 65.6 48.8 49 49 A S H < S+ 0 0 26 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.820 109.4 49.2 -74.4 -28.6 29.5 67.2 45.8 50 50 A I H < S- 0 0 19 -4,-1.9 -2,-0.2 -5,-0.1 -1,-0.2 0.926 88.8-160.1 -75.8 -45.5 26.2 67.8 44.0 51 51 A G < + 0 0 56 -4,-2.2 -3,-0.1 -5,-0.2 -4,-0.1 0.391 62.2 40.2 89.7 -3.1 24.6 69.4 47.1 52 52 A R S S- 0 0 106 -5,-0.3 2,-0.1 3,-0.0 -2,-0.0 -0.963 96.1 -82.2-166.4 155.7 20.9 68.9 46.1 53 53 A P - 0 0 28 0, 0.0 5,-0.1 0, 0.0 19,-0.0 -0.431 48.5-111.4 -64.7 147.2 18.8 66.3 44.4 54 54 A L > - 0 0 2 3,-0.1 3,-1.1 -14,-0.1 -14,-0.1 -0.741 41.0-121.1 -76.5 121.8 19.0 66.3 40.6 55 55 A P T 3 S+ 0 0 68 0, 0.0 -18,-0.2 0, 0.0 3,-0.1 -0.250 89.4 22.0 -65.4 153.6 15.6 67.5 39.5 56 56 A G T 3 S+ 0 0 52 1,-0.2 -19,-1.9 -20,-0.1 2,-0.3 0.619 108.8 90.5 68.9 12.1 13.4 65.4 37.2 57 57 A R S < S- 0 0 21 -3,-1.1 2,-0.7 -20,-0.2 -1,-0.2 -0.992 81.6-115.7-136.7 145.4 15.3 62.2 38.3 58 58 A K - 0 0 96 -2,-0.3 -18,-3.0 -20,-0.2 2,-0.6 -0.739 37.4-147.7 -76.4 116.5 14.8 59.6 41.0 59 59 A N E -c 40 0A 9 -2,-0.7 14,-2.8 12,-0.3 2,-0.5 -0.794 17.8-176.8 -93.3 121.9 18.0 60.1 43.1 60 60 A I E -ce 41 73A 0 -20,-2.8 -18,-2.8 -2,-0.6 2,-0.6 -0.980 9.8-157.3-119.5 126.6 19.3 56.9 44.8 61 61 A I E -ce 42 74A 0 12,-3.2 14,-2.5 -2,-0.5 2,-0.7 -0.913 4.2-153.3-110.0 117.6 22.4 57.1 47.1 62 62 A L E +ce 43 75A 16 -20,-2.8 -18,-0.7 -2,-0.6 2,-0.3 -0.811 38.7 135.9 -90.7 114.7 24.4 54.0 47.7 63 63 A S - 0 0 13 12,-2.5 4,-0.1 -2,-0.7 -2,-0.0 -0.990 59.3-135.5-156.0 155.8 26.2 54.2 51.1 64 64 A S S S+ 0 0 107 -2,-0.3 12,-0.1 2,-0.1 -1,-0.1 0.586 87.3 86.2 -85.2 -11.3 26.9 52.1 54.1 65 65 A Q S S- 0 0 102 1,-0.1 -2,-0.1 -3,-0.0 -21,-0.0 -0.569 90.6 -98.7 -90.7 151.2 25.9 55.1 56.3 66 66 A P - 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.286 51.7 -93.1 -62.2 155.9 22.4 56.0 57.4 67 67 A G - 0 0 40 7,-0.1 3,-0.1 1,-0.1 6,-0.0 -0.276 29.2-170.6 -74.4 158.2 20.6 58.6 55.3 68 68 A T + 0 0 117 1,-0.2 2,-0.2 -2,-0.0 -1,-0.1 0.083 70.0 48.8-134.7 21.0 20.5 62.4 56.0 69 69 A D > - 0 0 34 3,-0.1 3,-1.0 1,-0.0 -1,-0.2 -0.811 55.5-157.5-166.3 118.5 17.9 63.7 53.5 70 70 A D T 3 S+ 0 0 158 -2,-0.2 -1,-0.0 1,-0.2 4,-0.0 0.479 86.5 78.9 -79.2 -2.3 14.4 62.4 52.7 71 71 A R T 3 S+ 0 0 151 2,-0.0 -12,-0.3 -18,-0.0 2,-0.3 0.667 98.6 45.1 -77.3 -14.9 14.4 64.0 49.3 72 72 A V S < S- 0 0 11 -3,-1.0 2,-0.5 -14,-0.1 -12,-0.2 -0.800 88.1-109.0-124.9 167.0 16.5 61.1 48.0 73 73 A T E -e 60 0A 48 -14,-2.8 -12,-3.2 -2,-0.3 2,-0.5 -0.861 27.3-152.1-100.7 128.5 16.4 57.3 48.4 74 74 A W E +e 61 0A 56 -2,-0.5 2,-0.3 -14,-0.2 -12,-0.2 -0.872 18.7 172.9-105.3 124.3 19.1 55.7 50.5 75 75 A V E -e 62 0A 3 -14,-2.5 -12,-2.5 -2,-0.5 3,-0.1 -0.860 26.7-149.4-127.9 163.3 20.3 52.1 49.8 76 76 A K S S+ 0 0 130 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.1 0.437 73.1 32.6-116.9 -2.9 23.1 49.9 51.2 77 77 A S S > S- 0 0 55 1,-0.1 4,-2.4 -13,-0.0 5,-0.2 -0.974 76.9-109.6-151.6 164.0 24.0 47.6 48.3 78 78 A V H > S+ 0 0 23 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.930 119.2 49.6 -59.8 -47.9 24.3 47.4 44.5 79 79 A D H > S+ 0 0 111 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.882 110.7 50.7 -62.2 -36.8 21.4 45.0 44.3 80 80 A E H > S+ 0 0 89 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.918 107.1 53.1 -66.0 -41.7 19.3 47.3 46.5 81 81 A A H X S+ 0 0 0 -4,-2.4 4,-0.6 1,-0.2 -2,-0.2 0.898 111.9 46.3 -58.8 -41.9 20.1 50.3 44.4 82 82 A I H >< S+ 0 0 39 -4,-2.1 3,-1.2 2,-0.2 4,-0.5 0.934 112.3 48.9 -66.5 -47.3 18.9 48.4 41.3 83 83 A A H >< S+ 0 0 74 -4,-2.4 3,-1.7 1,-0.3 -2,-0.2 0.889 105.1 60.0 -59.0 -40.2 15.7 47.2 43.0 84 84 A A H 3< S+ 0 0 28 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.699 94.4 65.4 -62.0 -22.4 15.0 50.7 44.2 85 85 A C T << S- 0 0 7 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.692 88.0-168.1 -73.0 -20.1 14.9 51.8 40.5 86 86 A G < - 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