==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 22-SEP-92 3DRC . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR S.J.OATLEY,J.KRAUT . 320 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15897.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 218 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 15.6 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 . 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 . 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 . 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 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 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,-2.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 134.8 25.0 58.5 4.9 2 2 A I E -a 91 0A 21 104,-0.5 106,-2.7 88,-0.2 107,-1.2 -0.865 360.0-174.5-105.8 133.1 23.1 56.8 7.8 3 3 A S E -ab 92 109A 0 88,-2.8 90,-3.1 -2,-0.4 2,-0.4 -0.952 14.3-149.3-128.5 147.2 24.5 56.7 11.3 4 4 A L E -ab 93 110A 0 105,-1.6 107,-2.6 -2,-0.3 2,-0.4 -0.922 11.4-167.6-113.0 137.4 23.3 55.1 14.5 5 5 A I E + b 0 111A 0 88,-2.4 2,-0.3 -2,-0.4 107,-0.2 -0.997 18.5 159.0-129.5 129.2 24.1 56.6 17.8 6 6 A A E - b 0 112A 0 105,-2.1 107,-1.8 -2,-0.4 2,-0.5 -0.990 38.5-136.8-152.4 154.5 23.5 54.6 21.0 7 7 A A E - b 0 113A 13 -2,-0.3 2,-0.4 105,-0.2 8,-0.3 -0.970 32.7-167.5-115.0 120.3 24.4 54.3 24.7 8 8 A L E - b 0 114A 2 105,-3.1 107,-2.9 -2,-0.5 6,-0.2 -0.913 11.6-152.4-116.0 136.7 25.0 50.7 25.6 9 9 A A > - 0 0 5 4,-2.9 3,-1.6 -2,-0.4 4,-0.3 -0.315 55.8 -50.4 -93.4-174.7 25.3 49.1 29.0 10 10 A V G > S+ 0 0 40 107,-2.3 3,-1.1 1,-0.3 109,-0.3 -0.227 131.6 20.5 -53.7 140.3 27.3 45.9 29.6 11 11 A D G 3 S- 0 0 126 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.700 128.8 -78.4 72.1 16.4 26.4 43.1 27.2 12 12 A R G < S+ 0 0 81 -3,-1.6 113,-2.4 1,-0.2 -1,-0.2 0.737 78.0 165.8 66.8 20.9 25.0 45.7 24.8 13 13 A V B < -H 124 0B 7 -3,-1.1 -4,-2.9 -4,-0.3 2,-0.3 -0.515 11.7-175.6 -72.8 138.3 21.7 46.1 26.8 14 14 A I - 0 0 9 109,-1.7 109,-0.3 -6,-0.2 108,-0.1 -0.836 32.0 -77.6-127.4 165.9 19.8 49.2 25.8 15 15 A G - 0 0 31 -2,-0.3 82,-0.5 -8,-0.3 81,-0.2 -0.257 34.3-178.4 -66.9 152.6 16.6 50.8 27.1 16 16 A M S S- 0 0 108 2,-0.4 -1,-0.1 80,-0.1 29,-0.1 0.653 72.2 -39.5-115.7 -53.2 13.2 49.4 26.2 17 17 A E S S+ 0 0 105 1,-0.4 2,-0.1 287,-0.1 3,-0.1 0.445 115.7 68.9-147.0 -54.6 10.6 51.8 27.8 18 18 A N S S- 0 0 73 1,-0.1 -2,-0.4 288,-0.1 -1,-0.4 -0.429 93.8 -88.0 -77.7 153.8 11.7 53.0 31.3 19 19 A A - 0 0 15 285,-2.4 -1,-0.1 288,-0.4 287,-0.1 -0.210 48.7-103.8 -58.2 145.2 14.6 55.4 31.8 20 20 A M - 0 0 30 285,-0.1 2,-2.0 1,-0.1 288,-0.2 -0.517 31.1-111.5 -72.8 143.2 18.1 53.8 32.1 21 21 A P S S+ 0 0 35 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.439 84.1 83.0 -76.8 65.4 19.6 53.6 35.7 22 22 A W - 0 0 25 -2,-2.0 2,-0.4 95,-0.0 286,-0.1 -0.976 63.6-141.4-158.5 161.8 22.5 56.1 35.1 23 23 A N + 0 0 63 -2,-0.3 125,-2.5 156,-0.1 126,-0.2 -0.900 32.1 158.3-133.3 100.8 23.2 59.8 35.1 24 24 A L >> + 0 0 7 -2,-0.4 4,-1.6 123,-0.2 3,-0.9 -0.672 13.1 168.4-131.7 79.2 25.6 60.8 32.3 25 25 A P H 3> S+ 0 0 52 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.790 81.2 62.3 -58.2 -29.3 25.5 64.3 31.4 26 26 A A H 3> S+ 0 0 23 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.893 103.1 49.8 -66.0 -33.6 28.7 63.8 29.4 27 27 A D H <> S+ 0 0 2 -3,-0.9 4,-2.5 2,-0.2 -1,-0.2 0.894 108.9 50.9 -73.8 -36.1 26.9 61.3 27.2 28 28 A L H X S+ 0 0 62 -4,-1.6 4,-2.8 2,-0.2 -2,-0.2 0.889 110.6 50.0 -66.4 -33.3 24.0 63.8 26.6 29 29 A A H X S+ 0 0 55 -4,-2.1 4,-3.0 2,-0.2 -1,-0.2 0.915 111.5 48.6 -66.1 -42.7 26.6 66.5 25.6 30 30 A W H X S+ 0 0 5 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.928 112.0 50.3 -60.4 -43.7 28.2 64.0 23.3 31 31 A F H X S+ 0 0 0 -4,-2.5 4,-1.1 2,-0.2 -2,-0.2 0.928 111.6 46.2 -60.7 -47.5 24.8 63.2 21.9 32 32 A K H >X S+ 0 0 104 -4,-2.8 4,-2.4 1,-0.2 3,-0.8 0.946 110.4 53.0 -63.0 -46.9 23.9 66.8 21.4 33 33 A R H 3< S+ 0 0 160 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.885 114.2 42.8 -55.7 -39.7 27.3 67.6 19.7 34 34 A N H 3< S+ 0 0 23 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.594 120.7 38.2 -85.6 -10.9 26.8 64.8 17.2 35 35 A T H X< S+ 0 0 0 -4,-1.1 3,-1.5 -3,-0.8 -2,-0.2 0.666 81.7 116.2-113.2 -17.4 23.1 65.3 16.3 36 36 A L T 3< S+ 0 0 61 -4,-2.4 21,-0.2 1,-0.2 20,-0.1 -0.200 84.8 13.2 -55.4 138.2 22.7 69.0 16.3 37 37 A D T 3 S+ 0 0 137 19,-2.5 -1,-0.2 1,-0.2 20,-0.2 0.684 111.7 98.0 70.5 19.0 21.7 70.5 12.8 38 38 A K S < S- 0 0 46 -3,-1.5 20,-0.8 18,-0.2 -1,-0.2 -0.929 81.5-102.1-132.5 159.3 20.9 67.0 11.5 39 39 A P E -c 58 0A 8 0, 0.0 53,-2.6 0, 0.0 2,-0.4 -0.545 36.1-155.5 -79.3 145.2 17.7 65.0 11.1 40 40 A V E -cd 59 92A 0 18,-2.7 20,-2.7 -2,-0.2 2,-0.5 -0.987 3.6-154.8-125.4 134.2 17.2 62.4 13.9 41 41 A I E +cd 60 93A 0 51,-2.7 53,-2.9 -2,-0.4 54,-0.5 -0.932 23.0 165.7-109.6 128.8 15.0 59.2 13.5 42 42 A M E -c 61 0A 0 18,-2.0 20,-2.5 -2,-0.5 54,-0.3 -0.954 31.4-120.4-140.4 160.3 13.6 57.7 16.6 43 43 A G E > -c 62 0A 7 52,-1.7 4,-1.8 -2,-0.3 20,-0.2 -0.327 42.8 -93.4 -89.8 177.2 10.9 55.1 17.6 44 44 A R H > S+ 0 0 58 18,-0.5 4,-1.8 1,-0.2 5,-0.1 0.846 121.2 51.1 -62.4 -38.2 7.8 55.8 19.8 45 45 A H H > S+ 0 0 100 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.878 109.1 51.8 -70.1 -38.7 9.3 54.8 23.2 46 46 A T H > S+ 0 0 19 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.927 107.9 52.8 -59.5 -45.8 12.4 57.0 22.6 47 47 A W H X S+ 0 0 18 -4,-1.8 4,-2.4 1,-0.2 5,-0.2 0.931 109.3 48.7 -57.8 -45.8 10.1 60.0 21.8 48 48 A E H < S+ 0 0 104 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.880 109.8 51.4 -65.8 -36.3 8.2 59.5 25.1 49 49 A S H < S+ 0 0 20 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.835 112.0 46.9 -70.0 -31.0 11.4 59.3 27.1 50 50 A I H < S- 0 0 10 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.935 90.8-160.1 -72.3 -48.6 12.7 62.6 25.5 51 51 A G < + 0 0 45 -4,-2.4 -3,-0.1 -5,-0.2 -4,-0.1 0.371 59.2 33.1 87.4 -4.8 9.4 64.3 26.1 52 52 A R S S- 0 0 108 -5,-0.2 2,-0.1 19,-0.0 -1,-0.0 -0.947 98.7 -70.7-167.7 166.9 9.7 67.1 23.6 53 53 A P - 0 0 28 0, 0.0 5,-0.0 0, 0.0 19,-0.0 -0.434 51.6-115.9 -68.2 138.1 11.2 67.9 20.2 54 54 A L > - 0 0 2 -2,-0.1 3,-1.0 -14,-0.1 -14,-0.1 -0.672 38.1-120.5 -76.4 126.0 15.0 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 -0.329 90.1 21.5 -67.8 147.8 15.8 71.6 19.4 56 56 A G T 3 S+ 0 0 50 1,-0.2 -19,-2.5 -20,-0.1 2,-0.3 0.588 109.0 92.4 72.7 9.6 18.0 72.3 16.3 57 57 A R S < S- 0 0 22 -3,-1.0 2,-0.7 -20,-0.2 -1,-0.2 -0.957 81.0-116.6-134.9 150.8 17.2 69.0 14.8 58 58 A K E -c 39 0A 102 -20,-0.8 -18,-2.7 -2,-0.3 2,-0.6 -0.827 36.7-146.3 -86.8 113.0 14.5 67.7 12.4 59 59 A N E -c 40 0A 10 -2,-0.7 14,-2.9 12,-0.3 2,-0.5 -0.781 19.5-179.1 -91.5 117.4 12.6 65.2 14.6 60 60 A I E -ce 41 73A 0 -20,-2.7 -18,-2.0 -2,-0.6 2,-0.5 -0.974 10.0-160.2-116.5 122.5 11.2 62.2 12.7 61 61 A I E -ce 42 74A 0 12,-2.9 14,-3.1 -2,-0.5 2,-0.7 -0.922 3.1-157.6-106.7 122.4 9.2 59.5 14.6 62 62 A L E +ce 43 75A 19 -20,-2.5 -18,-0.5 -2,-0.5 2,-0.3 -0.880 38.3 132.5 -98.6 112.3 8.8 56.0 13.0 63 63 A S - 0 0 17 12,-2.6 4,-0.1 -2,-0.7 -2,-0.1 -0.982 59.5-134.0-160.0 155.4 5.7 54.3 14.4 64 64 A S S S+ 0 0 105 -2,-0.3 12,-0.1 2,-0.1 -1,-0.1 0.642 91.7 70.5 -84.4 -22.8 2.6 52.4 13.3 65 65 A Q S S- 0 0 145 1,-0.1 2,-0.3 -3,-0.0 -2,-0.2 -0.055 92.5 -68.2 -80.8-176.2 0.5 54.5 15.5 66 66 A P - 0 0 46 0, 0.0 2,-1.0 0, 0.0 -1,-0.1 -0.636 34.7-100.7-105.3 154.2 -0.4 58.0 15.1 67 67 A G + 0 0 47 -2,-0.3 7,-0.0 1,-0.2 3,-0.0 -0.379 36.2 172.0 -59.1 92.4 0.9 61.4 15.1 68 68 A T + 0 0 86 -2,-1.0 2,-0.3 1,-0.1 -1,-0.2 0.997 66.8 44.9 -58.3 -64.9 -0.1 62.8 18.5 69 69 A D > - 0 0 31 -3,-0.1 3,-0.7 1,-0.1 -1,-0.1 -0.618 61.3-153.8 -91.9 136.6 2.0 66.1 18.0 70 70 A D T 3 S+ 0 0 150 -2,-0.3 -1,-0.1 1,-0.2 4,-0.0 0.565 85.2 77.6 -83.5 -11.8 2.4 68.5 15.1 71 71 A R T 3 S+ 0 0 153 2,-0.0 -12,-0.3 -18,-0.0 2,-0.3 0.518 97.6 47.9 -77.5 -6.1 5.9 69.7 16.0 72 72 A V S < S- 0 0 14 -3,-0.7 2,-0.5 -14,-0.1 -12,-0.2 -0.870 87.7-104.5-131.2 164.7 7.5 66.5 14.6 73 73 A T E -e 60 0A 48 -14,-2.9 -12,-2.9 -2,-0.3 2,-0.5 -0.841 27.7-155.4 -95.3 123.6 7.3 64.4 11.6 74 74 A W E +e 61 0A 54 -2,-0.5 2,-0.3 -14,-0.2 -12,-0.2 -0.847 17.2 177.3 -98.6 125.0 5.4 61.1 11.9 75 75 A V E -e 62 0A 12 -14,-3.1 -12,-2.6 -2,-0.5 3,-0.1 -0.913 25.1-156.8-127.0 152.6 6.4 58.3 9.4 76 76 A K S S+ 0 0 58 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.1 0.540 72.6 32.5-107.0 -8.7 5.2 54.7 9.1 77 77 A S S > S- 0 0 39 1,-0.1 4,-2.0 -13,-0.0 5,-0.1 -0.975 76.2-111.2-147.1 161.5 8.1 53.1 7.3 78 78 A V H > S+ 0 0 25 -2,-0.3 4,-2.8 1,-0.2 5,-0.3 0.947 117.3 51.9 -52.6 -51.2 11.8 53.1 6.8 79 79 A D H > S+ 0 0 133 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.920 109.4 48.1 -54.3 -49.5 11.5 54.4 3.4 80 80 A E H > S+ 0 0 91 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.816 110.3 53.2 -59.8 -37.1 9.3 57.3 4.4 81 81 A A H X S+ 0 0 0 -4,-2.0 4,-0.7 2,-0.2 -1,-0.2 0.946 108.8 49.1 -63.2 -49.8 11.7 58.2 7.2 82 82 A I H >X S+ 0 0 51 -4,-2.8 3,-1.5 1,-0.2 4,-0.6 0.934 111.9 48.6 -55.0 -49.4 14.6 58.4 4.8 83 83 A A H >< S+ 0 0 78 -4,-2.2 3,-1.4 -5,-0.3 -1,-0.2 0.886 102.9 61.0 -58.7 -41.9 12.6 60.5 2.4 84 84 A A H 3< S+ 0 0 22 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.623 96.7 65.0 -62.2 -17.1 11.5 62.9 5.2 85 85 A C H << S- 0 0 10 -3,-1.5 -1,-0.3 -4,-0.7 -2,-0.2 0.741 89.2-158.5 -78.7 -25.6 15.2 63.6 5.7 86 86 A G << - 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