==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 08-JUL-10 3LG4 . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR K.M.FREY,A.C.ANDERSON . 314 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17224.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 222 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 15.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 15.3 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 . 4 1.3 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 . 34 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 14.0 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 2 0 0 4 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 0 6 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 . 3 2 0 0 0 0 4 0 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 T 0 0 115 0, 0.0 88,-2.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 159.3 -15.6 -17.4 29.4 2 2 A L E +a 89 0A 25 86,-0.2 104,-3.0 102,-0.1 105,-1.1 -0.964 360.0 176.4-124.4 116.0 -17.0 -16.4 26.0 3 3 A S E -ab 90 107A 0 86,-2.5 88,-3.0 -2,-0.5 2,-0.4 -0.872 26.4-133.4-120.8 148.0 -15.3 -17.6 22.8 4 4 A I E -ab 91 108A 0 103,-1.7 105,-3.4 -2,-0.3 2,-0.4 -0.841 18.1-167.9 -92.5 138.8 -15.9 -17.4 19.1 5 5 A L E + b 0 109A 11 86,-2.9 2,-0.3 -2,-0.4 105,-0.2 -0.949 25.8 144.7-128.9 110.8 -15.5 -20.6 17.1 6 6 A V E - b 0 110A 12 103,-2.1 105,-2.6 -2,-0.4 2,-0.4 -0.962 40.8-145.8-145.3 153.6 -15.4 -20.2 13.3 7 7 A A E + b 0 111A 16 -2,-0.3 2,-0.3 103,-0.2 105,-0.2 -0.972 31.6 165.1-121.8 116.0 -13.9 -21.5 10.0 8 8 A H E - b 0 112A 10 103,-1.7 105,-2.5 -2,-0.4 6,-0.2 -0.962 27.5-130.6-129.7 150.8 -13.2 -18.8 7.4 9 9 A D > - 0 0 0 4,-1.7 3,-2.0 -2,-0.3 105,-0.2 -0.006 51.9 -71.3 -81.5-168.1 -11.2 -18.7 4.2 10 10 A L T 3 S+ 0 0 54 105,-2.5 106,-0.1 103,-0.5 104,-0.1 0.706 137.1 41.1 -64.2 -23.4 -8.7 -16.1 3.0 11 11 A Q T 3 S- 0 0 75 104,-0.4 -1,-0.3 106,-0.1 112,-0.1 -0.041 122.4-103.5-110.6 29.3 -11.5 -13.5 2.4 12 12 A R < + 0 0 75 -3,-2.0 111,-3.3 1,-0.2 2,-0.3 0.757 63.7 162.9 55.9 30.1 -13.4 -14.5 5.6 13 13 A V E +H 122 0B 1 109,-0.2 -4,-1.7 1,-0.1 109,-0.3 -0.605 10.3 171.2 -72.9 137.6 -16.0 -16.5 3.6 14 14 A I E + 0 0 18 107,-3.2 2,-0.3 1,-0.4 108,-0.2 0.639 55.1 6.7-122.0 -27.7 -17.9 -18.8 6.0 15 15 A G E -H 121 0B 6 106,-1.4 105,-2.3 5,-0.2 106,-1.5 -0.993 46.4-154.0-155.5 158.4 -20.8 -20.3 4.0 16 16 A F B > S-I 19 0C 63 3,-3.4 3,-1.2 -2,-0.3 103,-0.1 -0.946 85.6 -15.5-139.9 119.1 -22.5 -20.6 0.6 17 17 A E T 3 S- 0 0 126 -2,-0.4 3,-0.1 1,-0.2 -1,-0.1 0.904 130.8 -50.5 51.2 46.9 -26.3 -21.3 0.3 18 18 A N T 3 S+ 0 0 92 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.481 122.5 83.1 73.7 8.0 -26.4 -22.3 4.0 19 19 A Q B < S-I 16 0C 126 -3,-1.2 -3,-3.4 31,-0.0 -1,-0.2 -0.929 89.6 -88.0-131.0 165.1 -23.5 -24.8 4.0 20 20 A L - 0 0 95 -2,-0.3 -5,-0.2 -5,-0.2 99,-0.0 -0.542 32.7-138.6 -65.8 129.3 -19.8 -24.6 4.3 21 21 A P S S+ 0 0 36 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.739 85.6 42.2 -60.5 -26.6 -18.3 -24.2 0.8 22 22 A W S S- 0 0 17 95,-0.1 2,-0.4 2,-0.0 -2,-0.1 -0.573 73.4-137.5-111.6 173.7 -15.6 -26.7 1.7 23 23 A H + 0 0 126 -2,-0.2 124,-0.1 281,-0.2 281,-0.0 -0.939 26.8 164.2-135.8 121.3 -15.3 -30.0 3.5 24 24 A L >> - 0 0 6 -2,-0.4 4,-1.7 1,-0.1 3,-1.4 -0.808 20.0-166.5-141.2 92.0 -12.5 -30.5 6.0 25 25 A P H 3> S+ 0 0 36 0, 0.0 4,-3.2 0, 0.0 5,-0.2 0.799 89.4 58.7 -43.4 -43.1 -12.8 -33.5 8.4 26 26 A N H 3> S+ 0 0 32 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.799 104.5 49.8 -65.9 -30.7 -9.9 -32.2 10.5 27 27 A D H <> S+ 0 0 14 -3,-1.4 4,-4.0 2,-0.2 -1,-0.2 0.932 112.5 48.2 -67.0 -47.8 -11.6 -28.9 11.2 28 28 A L H X S+ 0 0 67 -4,-1.7 4,-3.6 2,-0.2 -2,-0.2 0.922 112.9 47.3 -57.3 -47.8 -14.7 -30.9 12.2 29 29 A K H X S+ 0 0 133 -4,-3.2 4,-2.3 2,-0.2 -1,-0.2 0.919 116.1 45.1 -58.7 -44.5 -12.6 -33.1 14.5 30 30 A H H X S+ 0 0 65 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.942 115.4 46.9 -63.3 -50.6 -10.9 -30.0 15.9 31 31 A Y H X S+ 0 0 55 -4,-4.0 4,-1.3 1,-0.2 -2,-0.2 0.933 111.4 52.8 -51.3 -54.0 -14.3 -28.2 16.2 32 32 A K H X S+ 0 0 96 -4,-3.6 4,-1.2 -5,-0.2 3,-0.2 0.902 105.6 55.2 -47.1 -53.7 -15.8 -31.4 17.8 33 33 A K H >< S+ 0 0 145 -4,-2.3 3,-0.8 1,-0.2 -1,-0.2 0.915 108.4 42.1 -52.5 -61.4 -13.0 -31.6 20.5 34 34 A L H 3< S+ 0 0 31 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.774 109.5 59.7 -62.2 -30.8 -13.2 -28.2 22.1 35 35 A S H >< S+ 0 0 0 -4,-1.3 3,-1.2 -3,-0.2 -1,-0.2 0.810 76.5 110.7 -70.2 -33.9 -17.1 -28.1 22.2 36 36 A T T << S+ 0 0 64 -4,-1.2 21,-0.2 -3,-0.8 3,-0.1 -0.167 86.3 10.6 -52.0 126.5 -17.5 -31.3 24.3 37 37 A G T 3 S+ 0 0 60 19,-2.2 -1,-0.2 1,-0.3 2,-0.2 0.734 114.3 88.1 79.0 26.9 -18.8 -30.5 27.8 38 38 A H S < S- 0 0 63 -3,-1.2 20,-1.7 18,-0.3 2,-0.4 -0.796 78.8 -87.2-143.3-179.3 -19.7 -26.9 27.1 39 39 A T E -cd 58 89A 8 49,-2.1 51,-2.3 -2,-0.2 2,-0.4 -0.777 31.3-164.3 -98.5 140.5 -22.4 -24.6 25.8 40 40 A L E -cd 59 90A 1 18,-3.2 20,-3.2 -2,-0.4 2,-0.4 -0.994 2.2-162.0-125.3 132.0 -22.9 -23.7 22.1 41 41 A V E +cd 60 91A 0 49,-3.2 51,-2.3 -2,-0.4 52,-0.5 -0.928 16.3 167.2-116.1 135.8 -25.0 -20.7 20.8 42 42 A M E -c 61 0A 15 18,-1.6 20,-3.0 -2,-0.4 52,-0.3 -0.977 36.2-106.6-144.3 155.9 -26.3 -20.4 17.3 43 43 A G E >> -c 62 0A 14 50,-2.1 4,-1.9 -2,-0.3 3,-1.6 -0.515 41.2-110.6 -76.1 152.4 -28.7 -18.4 15.0 44 44 A R H 3> S+ 0 0 86 18,-1.3 4,-3.0 1,-0.3 5,-0.1 0.870 116.7 56.5 -51.2 -43.6 -31.8 -20.2 13.9 45 45 A K H 3> S+ 0 0 126 1,-0.2 4,-0.7 2,-0.2 -1,-0.3 0.637 107.1 49.9 -70.7 -16.1 -30.7 -20.4 10.3 46 46 A T H <> S+ 0 0 32 -3,-1.6 4,-0.6 2,-0.2 3,-0.3 0.895 112.8 44.8 -81.8 -50.8 -27.5 -22.2 11.3 47 47 A F H >X S+ 0 0 29 -4,-1.9 4,-3.2 1,-0.2 3,-1.3 0.889 107.6 61.7 -56.1 -41.5 -29.3 -24.8 13.4 48 48 A E H 3< S+ 0 0 91 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.889 102.5 49.7 -51.7 -45.5 -31.8 -25.1 10.6 49 49 A S H 3< S+ 0 0 61 -4,-0.7 -1,-0.3 -3,-0.3 -2,-0.2 0.584 116.7 41.1 -75.6 -12.3 -29.0 -26.3 8.2 50 50 A I H << S+ 0 0 99 -3,-1.3 2,-2.2 -4,-0.6 -2,-0.2 0.788 74.4 170.9 -98.0 -40.2 -27.8 -28.9 10.8 51 51 A G < + 0 0 36 -4,-3.2 -1,-0.1 -5,-0.1 -2,-0.1 -0.454 59.4 73.8 65.1 -79.5 -31.2 -30.2 12.0 52 52 A K S S- 0 0 155 -2,-2.2 -1,-0.0 -3,-0.1 -4,-0.0 -0.533 85.8-136.9 -70.6 109.5 -29.8 -33.0 14.0 53 53 A P - 0 0 51 0, 0.0 -1,-0.1 0, 0.0 20,-0.0 -0.052 20.4 -92.6 -69.6 167.8 -28.2 -31.5 17.2 54 54 A L > - 0 0 37 1,-0.1 3,-0.6 3,-0.1 5,-0.1 -0.688 34.6-124.2 -93.3 128.6 -24.8 -32.4 18.8 55 55 A P T 3 S+ 0 0 64 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 -0.225 83.9 18.5 -63.0 151.3 -24.4 -35.0 21.6 56 56 A N T 3 S+ 0 0 129 -20,-0.1 -19,-2.2 1,-0.1 2,-0.3 0.759 106.3 79.2 62.3 35.1 -22.8 -34.2 25.0 57 57 A R S < S- 0 0 28 -3,-0.6 2,-0.8 -21,-0.2 -18,-0.2 -0.938 85.7 -98.2-165.2 148.4 -23.0 -30.4 25.0 58 58 A R E -c 39 0A 91 -20,-1.7 -18,-3.2 -2,-0.3 2,-0.7 -0.594 36.4-159.9 -75.9 107.4 -25.6 -27.7 25.7 59 59 A N E -c 40 0A 18 -2,-0.8 15,-1.5 13,-0.3 2,-0.4 -0.802 12.8-178.3 -90.7 114.6 -27.1 -26.6 22.3 60 60 A V E -ce 41 74A 0 -20,-3.2 -18,-1.6 -2,-0.7 2,-0.4 -0.911 10.2-157.3-114.6 140.0 -28.8 -23.2 22.5 61 61 A V E -ce 42 75A 10 13,-2.2 15,-2.5 -2,-0.4 2,-0.6 -0.958 7.2-146.7-118.4 136.0 -30.5 -21.3 19.7 62 62 A L E +ce 43 76A 26 -20,-3.0 -18,-1.3 -2,-0.4 2,-0.3 -0.905 39.0 136.6 -99.9 120.2 -31.2 -17.6 19.4 63 63 A T - 0 0 19 13,-2.2 -2,-0.1 -2,-0.6 13,-0.0 -0.964 53.4-137.9-155.6 150.1 -34.4 -16.6 17.7 64 64 A S S S+ 0 0 105 -2,-0.3 2,-1.4 1,-0.1 3,-0.1 0.560 76.4 109.4 -84.8 -9.5 -37.2 -14.1 18.3 65 65 A D > + 0 0 52 1,-0.2 3,-0.9 2,-0.1 -1,-0.1 -0.541 42.9 178.6 -71.9 92.8 -39.7 -16.8 17.4 66 66 A T T 3 S+ 0 0 111 -2,-1.4 -1,-0.2 1,-0.2 9,-0.0 0.816 76.7 69.8 -59.0 -32.3 -41.3 -17.7 20.7 67 67 A S T 3 S+ 0 0 99 -3,-0.1 2,-0.3 2,-0.0 -1,-0.2 0.803 77.9 90.0 -60.0 -35.1 -43.5 -20.1 18.7 68 68 A F < + 0 0 95 -3,-0.9 -5,-0.1 1,-0.1 7,-0.0 -0.533 41.6 160.3 -72.1 127.8 -40.5 -22.5 18.0 69 69 A N - 0 0 144 -2,-0.3 3,-0.1 5,-0.0 -1,-0.1 -0.350 17.2-178.6-143.4 49.1 -40.2 -25.1 20.8 70 70 A V > - 0 0 67 1,-0.1 3,-1.1 2,-0.1 -2,-0.0 -0.314 35.8 -94.2 -69.6 137.9 -38.1 -27.9 19.1 71 71 A E T 3 S+ 0 0 174 1,-0.2 -1,-0.1 -2,-0.1 3,-0.1 -0.194 98.7 5.7 -60.6 129.5 -37.3 -31.0 21.2 72 72 A G T 3 S+ 0 0 65 1,-0.2 2,-0.4 -3,-0.1 -13,-0.3 0.625 102.6 103.5 80.6 18.5 -34.1 -31.2 23.2 73 73 A V < - 0 0 17 -3,-1.1 -13,-0.2 -15,-0.1 -1,-0.2 -0.996 64.2-129.5-137.5 129.6 -32.8 -27.7 22.5 74 74 A D E -e 60 0A 78 -15,-1.5 -13,-2.2 -2,-0.4 2,-0.4 -0.451 25.0-146.4 -73.1 148.0 -32.7 -24.6 24.8 75 75 A V E +e 61 0A 55 -15,-0.2 2,-0.3 -2,-0.1 -13,-0.2 -0.929 17.6 178.5-121.6 141.9 -34.0 -21.3 23.4 76 76 A I E -e 62 0A 13 -15,-2.5 -13,-2.2 -2,-0.4 3,-0.1 -0.926 13.7-163.7-132.4 161.9 -33.0 -17.6 23.9 77 77 A H + 0 0 75 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.412 67.6 27.5-129.9 -2.3 -34.5 -14.4 22.4 78 78 A S S S- 0 0 45 1,-0.1 4,-0.4 -15,-0.0 3,-0.1 -0.921 76.9-106.4-148.9 175.4 -31.9 -11.7 23.0 79 79 A I S >> S+ 0 0 38 -2,-0.3 3,-1.6 1,-0.2 4,-0.8 0.872 113.2 64.6 -71.8 -39.7 -28.1 -11.0 23.6 80 80 A E H 3> S+ 0 0 117 1,-0.3 4,-0.7 2,-0.2 3,-0.4 0.827 91.5 65.9 -52.4 -36.0 -28.6 -10.4 27.3 81 81 A D H >4 S+ 0 0 50 1,-0.2 3,-0.7 2,-0.2 -1,-0.3 0.820 93.9 59.7 -56.6 -35.6 -29.7 -14.0 27.7 82 82 A I H X4 S+ 0 0 4 -3,-1.6 3,-0.6 -4,-0.4 -1,-0.2 0.897 95.1 61.0 -61.6 -45.2 -26.2 -15.1 26.7 83 83 A Y H 3< S+ 0 0 130 -4,-0.8 2,-0.6 -3,-0.4 -1,-0.2 0.763 98.8 61.2 -51.2 -30.0 -24.6 -13.2 29.7 84 84 A Q T << S+ 0 0 139 -3,-0.7 -1,-0.3 -4,-0.7 -2,-0.1 -0.414 79.5 105.5-101.2 54.2 -26.7 -15.4 32.0 85 85 A L < - 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