==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 01-NOV-96 1RE7 . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.R.SAWAYA . 320 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16258.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 15.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 44 13.8 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 . 43 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 52 16.2 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 0 0 1 4 1 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 4 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 0 0 PARALLEL BRIDGES PER LADDER . 0 2 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 . 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 1 A M 0 0 91 0, 0.0 90,-2.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 147.5 3.6 26.8 67.0 2 2 A I E +a 91 0A 11 104,-0.5 106,-3.0 88,-0.2 107,-0.9 -0.855 360.0 177.6-107.4 140.1 6.9 28.3 66.9 3 3 A S E -ab 92 109A 0 88,-1.8 90,-3.6 -2,-0.5 2,-0.4 -0.951 15.0-151.1-134.5 149.3 8.4 30.5 69.5 4 4 A L E -ab 93 110A 0 105,-1.7 107,-1.8 -2,-0.3 2,-0.4 -0.850 8.6-168.9-116.6 154.8 11.6 32.2 69.9 5 5 A I E + b 0 111A 0 88,-1.7 2,-0.3 -2,-0.4 107,-0.2 -0.978 20.0 147.3-143.7 139.4 13.1 33.1 73.2 6 6 A A E - b 0 112A 0 105,-2.9 107,-2.1 -2,-0.4 2,-0.5 -0.983 41.1-121.0-170.0 160.7 16.1 35.4 73.7 7 7 A A E - b 0 113A 12 -2,-0.3 2,-0.5 105,-0.2 107,-0.2 -0.923 29.3-158.7-112.5 124.1 18.0 37.9 75.7 8 8 A L E - b 0 114A 4 105,-3.5 107,-3.0 -2,-0.5 6,-0.2 -0.857 5.0-160.9-109.6 139.4 18.8 41.2 74.1 9 9 A A > - 0 0 5 4,-2.6 3,-1.2 -2,-0.5 4,-0.3 -0.301 60.3 -45.7 -94.6-171.1 21.4 43.7 75.1 10 10 A V G > S+ 0 0 61 107,-3.3 3,-0.9 1,-0.3 109,-0.3 -0.329 133.7 11.1 -55.3 128.2 21.3 47.2 74.1 11 11 A D G 3 S- 0 0 127 1,-0.2 -1,-0.3 -3,-0.1 3,-0.1 0.880 127.7 -69.7 70.0 39.3 20.5 47.2 70.3 12 12 A R G < S+ 0 0 72 -3,-1.2 113,-2.3 1,-0.2 2,-0.3 0.681 83.2 160.3 55.0 16.6 19.5 43.6 70.0 13 13 A V E < +H 124 0B 6 -3,-0.9 -4,-2.6 -4,-0.3 111,-0.3 -0.575 4.8 164.4 -69.6 130.9 23.1 42.7 70.5 14 14 A I E + 0 0 29 109,-4.4 2,-0.3 -2,-0.3 110,-0.2 0.593 49.2 18.1-125.6 -15.7 22.8 39.1 71.5 15 15 A G E +H 123 0B 16 108,-1.5 107,-1.8 104,-0.1 108,-1.6 -0.991 48.9 168.9-155.9 164.3 26.2 37.5 71.2 16 16 A M - 0 0 60 -2,-0.3 105,-0.1 105,-0.2 4,-0.1 -0.722 50.6 -76.3-150.6-160.2 30.0 38.0 70.9 17 17 A E S S+ 0 0 149 -2,-0.2 2,-0.2 2,-0.1 -1,-0.1 0.990 114.5 30.1 -70.1 -64.7 33.3 36.2 71.0 18 18 A N S S- 0 0 60 1,-0.2 287,-0.2 290,-0.1 290,-0.1 -0.591 108.1 -80.7 -90.6 154.0 33.6 35.7 74.6 19 19 A A - 0 0 26 285,-3.1 -1,-0.2 288,-0.4 164,-0.1 0.027 58.6 -68.2 -60.1 161.2 30.5 35.3 76.7 20 20 A M - 0 0 26 285,-0.1 2,-2.3 1,-0.1 288,-0.2 -0.251 37.1-132.3 -56.8 112.9 28.1 38.0 78.1 21 21 A P S S+ 0 0 37 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.390 73.0 80.2 -67.7 79.6 29.4 40.3 80.7 22 22 A W - 0 0 18 -2,-2.3 2,-0.5 158,-0.1 158,-0.1 -0.912 64.2-135.8-177.1 152.5 26.5 40.0 83.2 23 23 A N + 0 0 59 -2,-0.3 125,-3.1 156,-0.2 126,-0.3 -0.954 32.9 156.8-119.8 106.4 25.0 37.8 85.9 24 24 A L >> + 0 0 6 -2,-0.5 4,-1.9 123,-0.2 3,-0.8 -0.601 8.9 167.0-135.8 78.3 21.2 37.4 85.7 25 25 A P H 3> S+ 0 0 57 0, 0.0 4,-2.5 0, 0.0 5,-0.3 0.899 77.8 62.8 -55.1 -40.4 20.0 34.3 87.4 26 26 A A H 3> S+ 0 0 29 1,-0.3 4,-1.5 2,-0.2 5,-0.1 0.894 105.6 46.9 -52.3 -39.4 16.4 35.5 87.1 27 27 A D H <> S+ 0 0 2 -3,-0.8 4,-2.6 2,-0.2 -1,-0.3 0.883 108.8 52.8 -70.2 -39.2 16.7 35.4 83.4 28 28 A L H X S+ 0 0 68 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.857 109.9 51.2 -65.0 -30.2 18.3 32.0 83.5 29 29 A A H X S+ 0 0 47 -4,-2.5 4,-1.8 -5,-0.3 -1,-0.2 0.829 109.0 49.4 -75.0 -31.4 15.3 31.0 85.5 30 30 A W H X S+ 0 0 12 -4,-1.5 4,-1.2 -5,-0.3 -2,-0.2 0.851 108.4 53.3 -76.9 -32.0 12.9 32.4 83.0 31 31 A F H >X S+ 0 0 0 -4,-2.6 3,-1.5 2,-0.2 4,-0.8 0.999 112.9 43.0 -62.8 -62.0 14.6 30.7 80.2 32 32 A K H >X S+ 0 0 97 -4,-2.1 4,-3.2 1,-0.3 3,-1.2 0.899 112.6 52.6 -50.4 -47.0 14.4 27.3 81.9 33 33 A R H 3< S+ 0 0 154 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.746 110.5 47.0 -65.3 -23.7 10.9 27.8 83.1 34 34 A N H << S+ 0 0 25 -3,-1.5 -1,-0.3 -4,-1.2 -2,-0.2 0.450 119.9 38.0 -99.8 2.3 9.6 28.7 79.7 35 35 A T H X< S+ 0 0 0 -3,-1.2 3,-0.7 -4,-0.8 -2,-0.2 0.701 79.9 123.9-114.5 -33.0 11.3 25.9 78.0 36 36 A L T 3< S+ 0 0 70 -4,-3.2 21,-0.2 -5,-0.2 20,-0.1 -0.006 82.8 8.6 -36.2 129.1 11.0 23.0 80.4 37 37 A D T 3 S+ 0 0 137 19,-2.7 -1,-0.2 1,-0.3 20,-0.2 0.792 112.4 95.5 62.0 38.4 9.3 19.9 78.8 38 38 A K S < S- 0 0 52 -3,-0.7 20,-1.0 18,-0.3 2,-0.3 -0.823 79.5 -81.0-143.3 177.0 9.3 21.3 75.3 39 39 A P E -c 58 0A 9 0, 0.0 53,-2.8 0, 0.0 2,-0.5 -0.603 36.9-156.5 -89.1 145.9 11.3 21.1 72.2 40 40 A V E -cd 59 92A 0 18,-1.9 20,-2.5 -2,-0.3 2,-0.5 -0.883 7.5-166.1-133.1 115.9 14.3 23.2 71.6 41 41 A I E +cd 60 93A 0 51,-2.3 53,-2.9 -2,-0.5 54,-0.4 -0.720 24.3 151.8 -92.8 133.8 15.9 24.3 68.4 42 42 A M E -c 61 0A 0 18,-1.2 20,-1.5 -2,-0.5 54,-0.3 -0.969 37.0-112.4-150.5 167.6 19.4 25.7 68.5 43 43 A G E >> -c 62 0A 8 52,-1.9 4,-2.9 -2,-0.3 3,-0.7 -0.699 37.3 -97.4-106.2 162.5 22.4 25.9 66.3 44 44 A R H 3> S+ 0 0 79 18,-0.9 4,-3.1 1,-0.3 5,-0.1 0.805 120.1 52.2 -41.4 -45.4 25.9 24.2 66.6 45 45 A H H 3> S+ 0 0 130 2,-0.2 4,-2.7 1,-0.2 -1,-0.3 0.921 112.0 44.7 -63.8 -43.0 27.5 27.3 68.2 46 46 A T H <> S+ 0 0 15 -3,-0.7 4,-2.5 2,-0.2 5,-0.2 0.923 113.8 51.4 -65.5 -41.8 24.9 27.6 70.8 47 47 A W H X S+ 0 0 21 -4,-2.9 4,-3.5 1,-0.2 5,-0.3 0.957 109.4 50.8 -58.1 -47.9 25.1 23.9 71.3 48 48 A E H < S+ 0 0 108 -4,-3.1 -2,-0.2 -5,-0.2 -1,-0.2 0.918 111.4 45.7 -58.3 -47.9 28.8 24.1 71.6 49 49 A S H < S+ 0 0 43 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.823 115.0 47.9 -69.5 -27.9 28.8 26.8 74.2 50 50 A I H < S- 0 0 17 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.974 88.2-168.2 -72.0 -49.8 26.0 25.0 76.2 51 51 A G < + 0 0 42 -4,-3.5 -3,-0.1 -5,-0.2 -4,-0.1 0.561 56.0 46.3 78.6 12.0 28.0 21.7 76.0 52 52 A R S S- 0 0 112 -5,-0.3 -1,-0.0 19,-0.0 20,-0.0 -0.931 96.4 -80.4-171.7 153.5 25.4 19.3 77.2 53 53 A P - 0 0 30 0, 0.0 5,-0.1 0, 0.0 19,-0.1 -0.192 48.1-110.6 -59.6 153.6 21.7 18.6 76.5 54 54 A L > - 0 0 0 3,-0.1 3,-1.0 -14,-0.1 -14,-0.1 -0.788 42.2-121.2 -91.5 113.4 19.3 20.9 78.2 55 55 A P T 3 S+ 0 0 60 0, 0.0 -18,-0.1 0, 0.0 3,-0.1 -0.192 90.2 25.4 -53.4 137.9 17.7 18.6 80.6 56 56 A G T 3 S+ 0 0 48 1,-0.2 -19,-2.7 -20,-0.1 2,-0.3 0.582 109.8 85.1 82.0 16.3 14.0 18.1 80.5 57 57 A R S < S- 0 0 19 -3,-1.0 2,-0.7 -20,-0.2 -1,-0.2 -0.994 84.1-113.2-148.0 143.0 13.8 19.1 76.9 58 58 A K E -c 39 0A 103 -20,-1.0 -18,-1.9 -2,-0.3 2,-0.8 -0.611 38.2-142.7 -73.5 114.7 14.3 17.3 73.6 59 59 A N E -c 40 0A 7 -2,-0.7 14,-2.1 12,-0.3 2,-0.4 -0.697 18.5-168.1 -85.6 114.6 17.4 18.9 72.3 60 60 A I E -ce 41 73A 0 -20,-2.5 -18,-1.2 -2,-0.8 2,-0.5 -0.724 6.8-148.5 -98.8 141.6 17.3 19.5 68.4 61 61 A I E -ce 42 74A 0 12,-2.7 14,-3.8 -2,-0.4 2,-0.8 -0.846 7.0-161.3-113.3 141.6 20.3 20.4 66.4 62 62 A L E +ce 43 75A 18 -20,-1.5 -18,-0.9 -2,-0.5 2,-0.3 -0.874 37.5 129.7-124.3 103.2 20.3 22.5 63.4 63 63 A S - 0 0 9 12,-2.2 4,-0.1 -2,-0.8 -2,-0.1 -0.975 55.4-144.3-151.4 156.4 23.4 22.0 61.5 64 64 A S S S+ 0 0 71 -2,-0.3 -1,-0.1 2,-0.1 12,-0.0 0.743 87.5 79.0 -85.6 -36.3 24.7 21.3 58.2 65 65 A Q S S- 0 0 93 1,-0.1 -2,-0.2 -3,-0.1 2,-0.1 -0.236 89.1-114.1 -71.6 160.0 27.4 19.3 59.6 66 66 A P - 0 0 114 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.360 38.0-132.9 -82.4 179.7 26.8 15.8 60.8 67 67 A G - 0 0 35 1,-0.1 7,-0.1 7,-0.1 5,-0.0 -0.975 20.3-155.6-140.0 149.1 27.2 15.3 64.6 68 68 A T + 0 0 146 -2,-0.4 -1,-0.1 2,-0.0 2,-0.1 0.907 69.6 94.6 -88.0 -33.9 28.9 13.0 67.0 69 69 A D - 0 0 30 1,-0.2 3,-0.3 2,-0.1 5,-0.0 -0.351 48.6-174.1 -61.4 127.6 26.7 13.5 70.0 70 70 A D S S+ 0 0 145 1,-0.2 -1,-0.2 -2,-0.1 -2,-0.0 0.245 74.4 80.3 -99.1 2.0 24.0 10.9 70.2 71 71 A R S S+ 0 0 139 2,-0.0 2,-0.3 -18,-0.0 -12,-0.3 0.499 97.4 42.3 -89.7 -1.3 22.4 12.6 73.1 72 72 A V S S- 0 0 12 -3,-0.3 2,-0.4 -14,-0.1 -12,-0.2 -0.902 84.9-113.6-137.1 165.1 20.8 15.0 70.8 73 73 A T E -e 60 0A 45 -14,-2.1 -12,-2.7 -2,-0.3 2,-0.5 -0.806 27.2-149.1 -99.6 135.9 19.0 14.9 67.4 74 74 A W E -e 61 0A 64 -2,-0.4 2,-0.2 -14,-0.2 -12,-0.2 -0.897 16.1-179.2-111.8 135.5 20.7 16.6 64.5 75 75 A V E -e 62 0A 7 -14,-3.8 -12,-2.2 -2,-0.5 3,-0.1 -0.701 20.8-155.8-120.9 171.6 18.7 18.1 61.7 76 76 A K S S+ 0 0 114 -2,-0.2 2,-0.2 -14,-0.2 -14,-0.1 0.546 71.2 27.4-126.0 -8.0 19.8 19.8 58.6 77 77 A S S > S- 0 0 44 1,-0.1 4,-1.4 -13,-0.0 5,-0.1 -0.764 78.1-105.1-139.4-175.7 16.9 22.0 57.6 78 78 A V H > S+ 0 0 18 -2,-0.2 4,-2.6 2,-0.2 5,-0.2 0.892 117.9 52.1 -80.1 -45.4 14.0 23.9 59.0 79 79 A D H > S+ 0 0 115 2,-0.2 4,-1.7 1,-0.2 -1,-0.1 0.829 111.0 47.0 -62.6 -32.5 11.5 21.4 57.8 80 80 A E H >> S+ 0 0 90 2,-0.2 4,-3.3 3,-0.1 3,-0.6 0.993 110.2 51.3 -69.3 -59.3 13.3 18.5 59.4 81 81 A A H 3X S+ 0 0 0 -4,-1.4 4,-2.2 1,-0.3 -2,-0.2 0.881 111.0 49.4 -39.4 -54.1 13.8 20.2 62.7 82 82 A I H 3X S+ 0 0 51 -4,-2.6 4,-0.8 1,-0.2 -1,-0.3 0.902 112.1 47.5 -59.1 -42.8 10.2 21.0 62.9 83 83 A A H X< S+ 0 0 74 -4,-1.7 3,-1.6 -3,-0.6 -2,-0.2 0.951 107.0 57.3 -60.9 -50.6 9.3 17.4 62.0 84 84 A A H 3< S+ 0 0 27 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.896 97.7 64.3 -43.7 -48.2 11.7 16.1 64.6 85 85 A C H 3< S- 0 0 10 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.817 91.9-161.4 -49.9 -40.4 9.8 18.1 67.1 86 86 A G << - 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