==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDO-REDUCTASE 29-JUN-95 1DDS . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR H.P.YENNAWAR,G.K.FARBER . 320 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15715.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 225 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 17.5 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 . 35 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 51 15.9 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 3 2 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 6 0 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 PARALLEL BRIDGES PER LADDER . 2 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 . 0 1 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 96 0, 0.0 90,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 156.4 24.5 58.5 4.9 2 2 A I E +ab 91 107A 17 104,-0.6 106,-2.2 88,-0.2 107,-1.1 -0.832 360.0 179.9-102.5 129.6 22.8 56.9 7.9 3 3 A S E -ab 92 109A 0 88,-2.1 90,-2.6 -2,-0.4 2,-0.4 -0.916 16.0-145.7-123.7 152.8 24.6 56.7 11.3 4 4 A L E -ab 93 110A 0 105,-1.7 107,-1.8 -2,-0.3 2,-0.4 -0.942 9.3-163.0-119.1 140.7 23.3 55.2 14.5 5 5 A I E + b 0 111A 0 88,-2.2 2,-0.3 -2,-0.4 107,-0.2 -0.997 19.9 159.9-125.5 127.8 24.0 56.7 17.9 6 6 A A E - b 0 112A 0 105,-2.4 107,-2.1 -2,-0.4 2,-0.6 -0.998 38.5-139.0-149.6 149.9 23.5 54.7 21.1 7 7 A A E - b 0 113A 12 -2,-0.3 2,-0.4 105,-0.2 8,-0.3 -0.972 33.4-164.8-107.0 117.4 24.5 54.4 24.7 8 8 A L E - b 0 114A 2 105,-3.3 107,-3.2 -2,-0.6 6,-0.2 -0.904 9.9-155.7-108.7 141.0 25.1 50.7 25.5 9 9 A A > - 0 0 6 4,-2.5 3,-1.2 -2,-0.4 4,-0.2 -0.323 54.5 -53.0 -97.2-174.2 25.3 49.1 28.9 10 10 A V G > S+ 0 0 45 107,-1.8 3,-1.2 1,-0.2 109,-0.3 -0.269 130.0 27.1 -62.0 149.8 27.2 45.8 29.5 11 11 A D G 3 S- 0 0 123 1,-0.2 -1,-0.2 -3,-0.1 3,-0.1 0.630 128.0 -79.6 72.6 16.2 25.9 43.0 27.1 12 12 A R G < S+ 0 0 87 -3,-1.2 113,-3.5 1,-0.2 -1,-0.2 0.646 81.5 167.1 65.4 12.9 24.9 45.6 24.4 13 13 A V B < -H 124 0B 5 -3,-1.2 -4,-2.5 111,-0.3 111,-0.3 -0.423 12.2-173.4 -64.9 128.6 21.7 46.1 26.6 14 14 A I - 0 0 8 109,-1.6 109,-0.3 -6,-0.2 108,-0.1 -0.737 32.6 -79.1-119.2 166.1 19.8 49.2 25.6 15 15 A G - 0 0 32 -8,-0.3 82,-0.3 -2,-0.2 81,-0.2 -0.425 38.6-177.7 -67.0 143.8 16.8 50.9 27.1 16 16 A M - 0 0 105 2,-0.3 -1,-0.1 -2,-0.1 29,-0.1 0.831 67.6 -36.7-105.9 -65.6 13.4 49.5 26.4 17 17 A E S S+ 0 0 103 1,-0.2 3,-0.1 287,-0.1 -2,-0.1 0.534 117.6 59.7-130.0 -55.4 10.6 51.6 27.9 18 18 A N S S- 0 0 75 1,-0.1 -2,-0.3 290,-0.1 287,-0.3 -0.308 95.3 -85.1 -76.3 167.4 11.7 53.1 31.3 19 19 A A - 0 0 17 285,-2.1 -1,-0.1 288,-0.7 287,-0.1 -0.404 50.0-102.1 -72.2 143.7 14.7 55.3 31.8 20 20 A M - 0 0 29 1,-0.1 2,-2.0 -2,-0.1 163,-0.2 -0.424 31.1-111.5 -71.2 142.5 18.1 53.7 32.2 21 21 A P S S+ 0 0 34 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.435 85.6 78.2 -73.0 61.6 19.6 53.5 35.8 22 22 A W - 0 0 29 -2,-2.0 2,-0.3 95,-0.0 286,-0.1 -0.952 64.6-139.2-156.9 174.2 22.5 55.9 35.3 23 23 A N + 0 0 52 -2,-0.3 125,-3.1 156,-0.1 126,-0.3 -0.886 29.4 159.3-146.7 101.5 23.2 59.6 35.1 24 24 A L >> + 0 0 8 -2,-0.3 3,-1.1 123,-0.2 4,-0.8 -0.734 13.5 173.7-134.1 87.9 25.7 60.7 32.5 25 25 A P H >> S+ 0 0 56 0, 0.0 4,-2.0 0, 0.0 3,-0.7 0.859 82.8 62.5 -57.2 -36.9 25.5 64.4 31.5 26 26 A A H 3> S+ 0 0 27 1,-0.3 4,-1.6 2,-0.2 5,-0.1 0.739 100.5 52.1 -60.0 -32.5 28.7 63.9 29.3 27 27 A D H <> S+ 0 0 3 -3,-1.1 4,-2.5 2,-0.2 -1,-0.3 0.720 107.9 50.9 -77.5 -27.8 26.9 61.4 27.1 28 28 A L H < S+ 0 0 0 -4,-0.8 3,-1.5 -3,-0.5 -2,-0.2 0.593 84.3 114.8-116.0 -20.1 23.1 65.2 16.4 36 36 A L T 3< S+ 0 0 62 -4,-2.2 21,-0.2 1,-0.3 20,-0.1 -0.214 86.2 11.6 -54.8 139.4 22.7 69.0 16.4 37 37 A N T 3 S+ 0 0 141 19,-1.7 -1,-0.3 1,-0.2 20,-0.2 0.734 112.0 98.8 64.1 24.3 21.8 70.5 13.1 38 38 A K S < S- 0 0 46 -3,-1.5 20,-0.7 18,-0.2 -1,-0.2 -0.936 81.4-100.7-136.4 154.0 21.0 67.0 11.7 39 39 A P E -c 58 0A 4 0, 0.0 53,-2.3 0, 0.0 2,-0.4 -0.558 37.4-153.5 -75.2 144.3 17.7 65.1 11.2 40 40 A V E -cd 59 92A 0 18,-2.9 20,-2.8 -2,-0.2 2,-0.5 -0.982 5.5-157.9-122.9 130.3 17.1 62.5 13.9 41 41 A I E +cd 60 93A 0 51,-2.8 53,-2.7 -2,-0.4 54,-0.6 -0.894 24.0 157.3-107.8 128.2 15.0 59.3 13.5 42 42 A M E -cd 61 95A 0 18,-2.2 20,-2.8 -2,-0.5 54,-0.3 -0.962 34.3-117.4-145.2 161.3 13.5 57.6 16.5 43 43 A G E > -c 62 0A 8 52,-2.1 4,-1.3 -2,-0.3 20,-0.2 -0.282 43.4 -89.6 -89.4-176.7 10.7 55.2 17.5 44 44 A R H > S+ 0 0 50 18,-0.5 4,-1.7 1,-0.2 5,-0.2 0.871 119.3 51.4 -65.3 -44.6 7.8 55.9 19.8 45 45 A H H > S+ 0 0 94 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.876 108.2 51.8 -61.4 -40.9 9.2 54.9 23.2 46 46 A T H > S+ 0 0 17 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.868 107.9 56.7 -63.1 -33.1 12.3 57.0 22.8 47 47 A W H X S+ 0 0 11 -4,-1.3 4,-2.1 1,-0.2 3,-0.2 0.902 106.5 45.6 -65.5 -44.6 9.9 59.9 22.0 48 48 A E H < S+ 0 0 87 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.817 111.8 53.4 -70.4 -30.7 8.0 59.6 25.3 49 49 A S H < S+ 0 0 23 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.752 108.7 48.2 -75.1 -23.9 11.2 59.4 27.2 50 50 A I H < S- 0 0 2 -4,-1.3 -2,-0.2 -3,-0.2 -1,-0.1 0.905 92.6-153.6 -78.0 -43.9 12.6 62.6 25.6 51 51 A G < + 0 0 41 -4,-2.1 -3,-0.1 -5,-0.2 -4,-0.1 0.096 60.9 18.9 93.9 -18.4 9.4 64.5 26.3 52 52 A R S S- 0 0 127 -5,-0.1 2,-0.3 17,-0.0 -2,-0.0 -0.955 99.3 -59.6-168.8 170.1 9.5 67.1 23.6 53 53 A P - 0 0 30 0, 0.0 3,-0.1 0, 0.0 5,-0.0 -0.513 54.3-116.0 -69.3 122.1 11.2 67.9 20.2 54 54 A L > - 0 0 2 -2,-0.3 3,-1.2 1,-0.1 5,-0.1 -0.418 38.0-114.8 -57.7 121.4 15.0 68.1 20.3 55 55 A P T 3 S+ 0 0 83 0, 0.0 -18,-0.2 0, 0.0 -1,-0.1 -0.310 93.9 16.9 -62.8 140.2 16.0 71.7 19.5 56 56 A G T 3 S+ 0 0 51 1,-0.2 -19,-1.7 -20,-0.1 2,-0.3 0.606 108.8 94.6 75.0 12.4 17.9 72.3 16.3 57 57 A R S < S- 0 0 19 -3,-1.2 2,-0.8 -20,-0.2 -1,-0.2 -0.959 78.5-120.2-134.6 147.7 17.1 68.8 14.9 58 58 A K E -c 39 0A 81 -20,-0.7 -18,-2.9 -2,-0.3 2,-0.7 -0.833 34.4-144.9 -87.7 111.4 14.4 67.7 12.5 59 59 A N E -c 40 0A 9 -2,-0.8 14,-2.4 12,-0.3 2,-0.5 -0.758 19.8-177.9 -86.2 109.5 12.5 65.1 14.7 60 60 A I E -ce 41 73A 0 -20,-2.8 -18,-2.2 -2,-0.7 2,-0.6 -0.943 9.3-160.2-107.2 123.0 11.2 62.1 12.6 61 61 A I E -ce 42 74A 0 12,-3.1 14,-3.0 -2,-0.5 2,-0.8 -0.930 4.6-154.4-109.2 116.7 9.2 59.6 14.6 62 62 A L E +ce 43 75A 17 -20,-2.8 -18,-0.5 -2,-0.6 2,-0.3 -0.811 39.9 135.2 -90.2 103.5 8.9 56.1 13.1 63 63 A S - 0 0 23 12,-2.5 4,-0.1 -2,-0.8 -2,-0.0 -0.945 55.3-138.8-143.9 164.5 5.7 54.6 14.5 64 64 A S S S+ 0 0 103 -2,-0.3 12,-0.1 2,-0.1 3,-0.1 0.577 82.8 75.7-100.2 -15.3 2.7 52.7 13.1 65 65 A Q S S- 0 0 138 1,-0.1 3,-0.1 0, 0.0 -2,-0.1 -0.548 96.3 -65.1-100.5 164.5 0.2 54.5 15.3 66 66 A P - 0 0 61 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.125 55.0-104.1 -50.9 127.5 -1.2 58.0 15.1 67 67 A G - 0 0 42 1,-0.1 7,-0.1 -4,-0.1 6,-0.0 -0.261 30.1-164.8 -55.5 120.6 1.0 61.0 15.6 68 68 A T + 0 0 67 -3,-0.1 -1,-0.1 -2,-0.1 6,-0.0 0.990 68.3 23.9 -68.5 -81.6 0.6 62.6 19.0 69 69 A D - 0 0 63 1,-0.1 -17,-0.0 4,-0.0 0, 0.0 0.064 66.7-142.1 -73.9-170.5 2.2 66.1 18.8 70 70 A D S S+ 0 0 142 3,-0.0 -1,-0.1 0, 0.0 4,-0.1 0.352 83.0 84.9-137.2 -2.2 2.7 68.1 15.6 71 71 A R S S+ 0 0 133 2,-0.1 -12,-0.3 0, 0.0 2,-0.3 0.654 93.8 61.3 -72.9 -15.8 6.0 69.8 16.1 72 72 A V S S- 0 0 11 -14,-0.1 2,-0.4 -19,-0.0 -12,-0.2 -0.758 85.6-117.1-117.1 157.8 7.4 66.6 14.7 73 73 A T E -e 60 0A 63 -14,-2.4 -12,-3.1 -2,-0.3 2,-0.4 -0.792 28.6-158.1 -90.7 133.0 7.2 64.5 11.5 74 74 A W E -e 61 0A 51 -2,-0.4 2,-0.3 -14,-0.2 -12,-0.2 -0.939 11.9-174.9-114.6 133.3 5.6 61.0 12.0 75 75 A V E -e 62 0A 10 -14,-3.0 -12,-2.5 -2,-0.4 3,-0.1 -0.925 29.0-153.2-132.7 155.4 6.3 58.2 9.5 76 76 A K S S+ 0 0 68 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.1 0.468 77.5 38.0 -99.7 -7.1 5.1 54.7 8.9 77 77 A S > - 0 0 39 1,-0.1 4,-1.9 -13,-0.0 3,-0.4 -0.998 69.6-122.4-151.8 156.1 8.2 53.3 7.2 78 78 A V H > S+ 0 0 34 -2,-0.3 4,-1.7 1,-0.3 -1,-0.1 0.876 116.1 51.3 -55.4 -45.4 12.1 53.3 6.9 79 79 A D H > S+ 0 0 134 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.809 112.2 47.4 -64.3 -30.9 11.9 54.4 3.2 80 80 A E H > S+ 0 0 87 -3,-0.4 4,-2.0 2,-0.2 -2,-0.2 0.762 103.9 61.0 -79.4 -29.9 9.6 57.3 4.4 81 81 A A H X S+ 0 0 0 -4,-1.9 4,-0.5 2,-0.2 -2,-0.2 0.905 107.5 47.1 -62.0 -41.5 12.0 58.1 7.2 82 82 A I H >X S+ 0 0 59 -4,-1.7 3,-2.0 2,-0.2 4,-1.0 0.960 108.4 51.0 -63.4 -61.1 14.7 58.8 4.6 83 83 A A H >< S+ 0 0 73 -4,-1.6 3,-1.6 1,-0.3 -2,-0.2 0.899 106.9 56.1 -44.2 -49.1 12.6 61.0 2.2 84 84 A A H 3< S+ 0 0 35 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.697 104.2 53.8 -58.5 -25.8 11.6 63.2 5.2 85 85 A C H << S- 0 0 1 -3,-2.0 -1,-0.3 -4,-0.5 -2,-0.2 0.650 95.2-162.7 -82.0 -18.7 15.3 63.7 5.9 86 86 A G << - 0 0 40 -3,-1.6 2,-0.8 -4,-1.0 -1,-0.2 -0.361 51.5 -32.7 65.2-151.5 15.7 64.9 2.4 87 87 A D S S+ 0 0 170 -3,-0.1 -1,-0.1 -2,-0.0 3,-0.1 -0.887 79.2 151.1-111.2 105.0 19.3 64.9 1.3 88 88 A V - 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