==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 26-OCT-94 1DYI . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR V.M.REYES,J.KRAUT . 320 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15728.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 228 71.2 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 . 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 . 40 12.5 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 . 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 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 95 0, 0.0 90,-2.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 158.5 25.1 58.4 4.7 2 2 A I E -a 91 0A 19 104,-0.4 106,-2.6 88,-0.2 107,-1.3 -0.844 360.0-174.5-106.2 134.2 23.3 56.8 7.6 3 3 A S E -ab 92 109A 0 88,-3.0 90,-3.4 -2,-0.4 2,-0.4 -0.953 14.7-147.5-128.5 149.5 24.7 56.6 11.1 4 4 A L E -ab 93 110A 0 105,-2.0 107,-2.8 -2,-0.3 2,-0.4 -0.893 14.2-171.6-112.5 137.5 23.5 54.9 14.3 5 5 A I E + b 0 111A 0 88,-1.7 2,-0.3 -2,-0.4 107,-0.2 -0.991 18.5 149.3-132.4 136.4 24.2 56.4 17.7 6 6 A A E - b 0 112A 0 105,-1.9 107,-1.9 -2,-0.4 2,-0.5 -0.996 42.7-124.2-164.3 162.7 23.5 54.6 20.9 7 7 A A E - b 0 113A 11 -2,-0.3 2,-0.4 105,-0.2 8,-0.3 -0.978 32.3-166.1-116.9 124.1 24.4 54.1 24.5 8 8 A L E - b 0 114A 2 105,-3.4 107,-3.4 -2,-0.5 6,-0.2 -0.937 8.8-155.6-118.4 138.2 25.1 50.5 25.4 9 9 A A > - 0 0 5 4,-2.6 3,-1.8 -2,-0.4 4,-0.5 -0.353 55.8 -49.4 -95.0-175.3 25.5 48.9 28.8 10 10 A V G > S+ 0 0 41 107,-2.3 3,-0.8 105,-0.4 109,-0.3 -0.226 131.9 19.7 -55.8 137.3 27.4 45.7 29.4 11 11 A D G 3 S- 0 0 123 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.677 128.4 -77.8 74.8 18.9 26.4 43.0 27.0 12 12 A R G < S+ 0 0 82 -3,-1.8 113,-2.3 1,-0.2 2,-0.2 0.734 78.5 165.5 66.6 23.2 25.0 45.5 24.6 13 13 A V B < -H 124 0B 6 -3,-0.8 -4,-2.6 -4,-0.5 2,-0.3 -0.529 11.2-176.4 -74.7 140.4 21.8 46.0 26.6 14 14 A I - 0 0 10 109,-2.0 109,-0.4 -2,-0.2 108,-0.2 -0.843 31.7 -78.9-129.7 166.5 19.8 49.0 25.6 15 15 A G - 0 0 30 -8,-0.3 82,-0.5 -2,-0.3 81,-0.2 -0.291 32.9-178.9 -68.1 152.4 16.6 50.6 26.9 16 16 A M S S- 0 0 111 2,-0.4 -1,-0.1 80,-0.1 3,-0.1 0.735 72.8 -38.6-113.8 -51.7 13.3 49.3 25.9 17 17 A E S S+ 0 0 106 1,-0.4 2,-0.1 287,-0.1 3,-0.1 0.458 115.5 68.5-146.5 -56.9 10.8 51.6 27.6 18 18 A N S S- 0 0 72 1,-0.1 -2,-0.4 288,-0.1 -1,-0.4 -0.459 93.5 -91.0 -75.6 152.6 11.8 52.8 31.1 19 19 A A - 0 0 16 285,-2.5 -1,-0.1 288,-0.4 287,-0.1 -0.224 48.6-100.9 -61.2 145.6 14.8 55.2 31.4 20 20 A M - 0 0 32 285,-0.1 2,-2.4 1,-0.1 288,-0.2 -0.392 30.7-111.7 -71.7 143.8 18.2 53.5 32.0 21 21 A P S S+ 0 0 35 0, 0.0 2,-0.3 0, 0.0 161,-0.1 -0.373 84.6 83.1 -76.0 68.7 19.7 53.4 35.5 22 22 A W - 0 0 24 -2,-2.4 2,-0.4 95,-0.0 286,-0.1 -0.974 62.3-143.1-160.1 163.5 22.6 55.8 34.9 23 23 A N + 0 0 56 -2,-0.3 125,-2.8 156,-0.1 126,-0.2 -0.889 30.2 157.4-139.8 101.8 23.3 59.6 34.8 24 24 A L >> + 0 0 6 -2,-0.4 4,-1.9 123,-0.2 3,-0.6 -0.677 11.3 168.6-132.3 78.6 25.9 60.6 32.2 25 25 A P H 3> S+ 0 0 55 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.829 81.9 61.0 -58.7 -32.5 25.6 64.2 31.2 26 26 A A H 3> S+ 0 0 26 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.909 105.6 48.0 -63.0 -37.2 28.9 63.8 29.4 27 27 A D H <> S+ 0 0 1 -3,-0.6 4,-2.2 1,-0.2 -1,-0.2 0.852 108.6 52.7 -72.2 -33.8 27.3 61.2 27.2 28 28 A L H X S+ 0 0 63 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.871 107.9 51.5 -70.3 -31.7 24.2 63.4 26.6 29 29 A A H X S+ 0 0 51 -4,-2.0 4,-2.9 2,-0.2 5,-0.2 0.850 109.9 50.7 -66.4 -36.7 26.5 66.3 25.4 30 30 A W H X S+ 0 0 7 -4,-1.4 4,-1.8 -5,-0.2 -2,-0.2 0.934 109.5 49.7 -68.0 -43.1 28.2 63.9 23.1 31 31 A F H X S+ 0 0 0 -4,-2.2 4,-0.9 1,-0.2 -2,-0.2 0.939 114.8 45.6 -60.1 -44.9 24.8 62.8 21.7 32 32 A K H >X S+ 0 0 104 -4,-2.4 4,-2.5 2,-0.2 3,-1.0 0.951 109.7 51.0 -62.7 -51.4 23.9 66.4 21.2 33 33 A R H 3< S+ 0 0 162 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.868 115.3 46.6 -54.5 -37.1 27.2 67.5 19.6 34 34 A N H 3< S+ 0 0 25 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.604 118.6 36.5 -87.1 -11.5 26.9 64.6 17.1 35 35 A T H X< S+ 0 0 0 -3,-1.0 3,-1.7 -4,-0.9 -2,-0.2 0.591 82.9 119.2-115.1 -14.6 23.3 65.0 16.2 36 36 A L T 3< S+ 0 0 59 -4,-2.5 21,-0.2 1,-0.3 20,-0.1 -0.155 83.5 11.8 -50.2 138.7 22.8 68.8 16.1 37 37 A D T 3 S+ 0 0 142 19,-2.5 -1,-0.3 1,-0.2 20,-0.2 0.702 111.0 102.5 66.1 17.9 21.7 70.2 12.7 38 38 A K S < S- 0 0 48 -3,-1.7 20,-0.8 18,-0.2 -1,-0.2 -0.895 78.9-105.8-127.7 159.3 21.0 66.7 11.4 39 39 A P E -c 58 0A 9 0, 0.0 53,-2.6 0, 0.0 2,-0.4 -0.604 35.2-155.9 -82.9 149.5 17.8 64.8 10.9 40 40 A V E -cd 59 92A 0 18,-2.9 20,-2.5 -2,-0.2 2,-0.5 -0.988 5.8-155.9-128.4 137.6 17.1 62.1 13.5 41 41 A I E +cd 60 93A 0 51,-2.6 53,-2.1 -2,-0.4 54,-0.5 -0.951 23.1 163.2-115.6 129.6 15.0 59.1 13.1 42 42 A M E -c 61 0A 0 18,-2.5 20,-3.0 -2,-0.5 54,-0.3 -0.918 32.2-115.6-141.3 164.9 13.5 57.4 16.1 43 43 A G E > -c 62 0A 8 52,-2.0 4,-2.0 -2,-0.3 20,-0.2 -0.365 43.3 -94.3 -92.8 178.0 10.8 54.9 17.2 44 44 A R H > S+ 0 0 60 18,-0.6 4,-2.2 1,-0.2 5,-0.1 0.869 121.4 52.6 -63.9 -37.3 7.8 55.7 19.3 45 45 A H H > S+ 0 0 109 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.909 109.1 50.5 -67.3 -39.4 9.3 54.6 22.7 46 46 A T H > S+ 0 0 15 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.916 107.6 54.2 -62.8 -41.7 12.3 56.8 22.1 47 47 A W H X S+ 0 0 18 -4,-2.0 4,-2.5 1,-0.2 5,-0.3 0.951 110.1 46.8 -56.1 -47.9 9.9 59.7 21.3 48 48 A E H < S+ 0 0 95 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.855 109.9 53.6 -63.5 -37.7 8.2 59.1 24.7 49 49 A S H < S+ 0 0 31 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.916 111.4 46.5 -64.7 -41.7 11.5 58.9 26.5 50 50 A I H < S- 0 0 9 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.953 89.0-156.7 -67.0 -48.8 12.5 62.2 25.1 51 51 A G < + 0 0 47 -4,-2.5 -3,-0.1 -5,-0.2 -4,-0.1 0.558 63.4 23.2 87.4 1.4 9.3 64.1 25.7 52 52 A R S S- 0 0 106 -5,-0.3 0, 0.0 19,-0.0 0, 0.0 -0.834 101.6 -64.6 175.6 159.4 9.5 67.0 23.1 53 53 A P - 0 0 26 0, 0.0 5,-0.1 0, 0.0 19,-0.0 -0.216 53.7-112.7 -59.1 144.1 11.2 67.5 19.8 54 54 A L > - 0 0 2 -14,-0.1 3,-1.0 1,-0.1 2,-0.1 -0.698 42.3-118.3 -78.7 129.5 15.0 67.6 20.0 55 55 A P T 3 S+ 0 0 70 0, 0.0 -18,-0.2 0, 0.0 3,-0.1 -0.406 88.6 18.6 -73.1 149.0 15.9 71.2 19.1 56 56 A G T 3 S+ 0 0 49 1,-0.2 -19,-2.5 -20,-0.1 2,-0.3 0.663 109.5 90.9 71.8 15.5 17.9 72.1 16.1 57 57 A R S < S- 0 0 21 -3,-1.0 2,-0.7 -20,-0.2 -1,-0.2 -0.972 82.8-112.5-139.0 154.1 17.3 68.8 14.5 58 58 A K E -c 39 0A 97 -20,-0.8 -18,-2.9 -2,-0.3 2,-0.6 -0.825 36.5-144.5 -89.3 120.0 14.6 67.5 12.1 59 59 A N E -c 40 0A 9 -2,-0.7 14,-3.3 12,-0.3 2,-0.5 -0.805 20.1-178.9 -93.7 116.3 12.6 65.0 14.2 60 60 A I E -ce 41 73A 0 -20,-2.5 -18,-2.5 -2,-0.6 2,-0.6 -0.961 10.5-159.1-117.0 120.8 11.3 62.0 12.3 61 61 A I E -ce 42 74A 0 12,-3.9 14,-3.2 -2,-0.5 2,-0.7 -0.870 2.4-159.1-104.2 118.7 9.2 59.4 14.1 62 62 A L E +ce 43 75A 16 -20,-3.0 -18,-0.6 -2,-0.6 2,-0.3 -0.780 36.6 134.0 -92.6 116.6 9.0 55.9 12.5 63 63 A S - 0 0 17 12,-3.2 4,-0.1 -2,-0.7 -2,-0.0 -0.989 62.2-128.9-164.0 154.5 5.9 54.1 13.8 64 64 A S S S+ 0 0 97 -2,-0.3 12,-0.1 2,-0.1 -1,-0.1 0.512 89.7 73.4 -82.0 -3.9 2.9 52.0 12.8 65 65 A Q S S- 0 0 136 10,-0.2 2,-0.3 1,-0.1 -2,-0.1 -0.331 90.3 -67.7-105.6-171.5 0.7 54.3 14.7 66 66 A P - 0 0 50 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.518 44.5-112.2 -78.8 135.1 -0.8 57.8 14.6 67 67 A G - 0 0 45 -2,-0.3 7,-0.1 1,-0.2 3,-0.0 -0.482 26.1-173.3 -66.6 115.6 1.1 61.1 14.9 68 68 A T + 0 0 82 -2,-0.5 2,-0.4 1,-0.1 -1,-0.2 0.532 66.5 55.1 -86.9 -3.7 0.1 62.6 18.2 69 69 A D > - 0 0 39 3,-0.1 3,-0.7 1,-0.1 -1,-0.1 -0.983 55.9-157.9-143.4 139.6 2.1 65.8 17.2 70 70 A D T 3 S+ 0 0 154 -2,-0.4 -1,-0.1 1,-0.2 4,-0.0 0.563 87.6 71.4 -82.5 -11.5 2.5 68.4 14.6 71 71 A R T 3 S+ 0 0 150 2,-0.0 -12,-0.3 0, 0.0 2,-0.3 0.574 99.5 46.3 -84.7 -6.1 6.0 69.5 15.4 72 72 A V S < S- 0 0 12 -3,-0.7 2,-0.5 -14,-0.1 -12,-0.2 -0.884 85.9-105.0-132.3 166.2 7.6 66.3 14.0 73 73 A T E -e 60 0A 48 -14,-3.3 -12,-3.9 -2,-0.3 2,-0.5 -0.773 28.1-155.9 -94.7 132.0 7.4 64.2 11.1 74 74 A W E +e 61 0A 55 -2,-0.5 2,-0.3 -14,-0.2 -12,-0.2 -0.924 15.4 178.0-108.5 123.6 5.6 60.9 11.4 75 75 A V E -e 62 0A 15 -14,-3.2 -12,-3.2 -2,-0.5 -10,-0.2 -0.869 26.7-156.0-121.7 154.3 6.4 58.1 9.0 76 76 A K S S+ 0 0 66 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.1 0.486 75.6 36.5-106.2 -5.6 5.2 54.5 8.7 77 77 A S S > S- 0 0 36 1,-0.1 4,-2.2 -13,-0.0 5,-0.1 -0.954 75.6-114.9-144.7 164.5 8.2 53.0 6.8 78 78 A V H > S+ 0 0 26 -2,-0.3 4,-3.1 2,-0.2 5,-0.3 0.896 115.9 50.0 -65.0 -40.6 12.0 53.1 6.5 79 79 A D H > S+ 0 0 128 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.968 111.0 49.2 -65.0 -45.3 11.9 54.3 2.9 80 80 A E H > S+ 0 0 89 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.878 111.2 51.5 -57.0 -41.8 9.5 57.1 3.9 81 81 A A H X S+ 0 0 0 -4,-2.2 4,-1.1 1,-0.2 -1,-0.2 0.945 110.5 47.1 -60.9 -47.8 11.8 58.0 6.8 82 82 A I H >X S+ 0 0 52 -4,-3.1 4,-0.7 1,-0.2 3,-0.7 0.926 111.8 50.9 -61.9 -41.1 14.8 58.2 4.6 83 83 A A H >< S+ 0 0 75 -4,-2.6 3,-1.7 -5,-0.3 -1,-0.2 0.933 102.1 61.0 -60.2 -42.3 13.0 60.3 2.1 84 84 A A H 3< S+ 0 0 23 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.741 95.5 64.1 -54.9 -30.7 11.8 62.7 4.8 85 85 A C H << S- 0 0 11 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.799 91.0-158.5 -68.9 -28.6 15.4 63.5 5.5 86 86 A G << - 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