==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 18-APR-13 4K8D . COMPND 2 MOLECULE: MERCURIC REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR A.DONG,M.FALKOWSKI,M.MALONE,S.M.MILLER,E.F.PAI . 466 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21253.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 329 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 117 25.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.4 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 3 3 0 1 0 0 0 2 2 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 2 3 0 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 0 1 1 2 4 1 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 . 1 3 0 2 1 0 0 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 2 A E 0 0 148 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 72.0 69.6 -36.6 67.7 2 3 A P - 0 0 113 0, 0.0 3,-0.1 0, 0.0 25,-0.0 -0.298 360.0 -87.5 -63.5 148.1 68.3 -33.0 68.2 3 4 A P - 0 0 62 0, 0.0 2,-0.2 0, 0.0 24,-0.2 -0.290 46.3-111.1 -55.8 138.5 65.3 -31.9 66.1 4 5 A V - 0 0 50 22,-0.2 24,-2.6 18,-0.1 2,-0.8 -0.557 26.6-130.8 -69.8 135.2 66.4 -30.4 62.8 5 6 A Q E -a 28 0A 64 -2,-0.2 134,-2.9 22,-0.2 135,-1.8 -0.836 29.4-173.5 -92.7 108.8 65.7 -26.7 62.7 6 7 A V E -ab 29 140A 1 22,-2.7 24,-2.4 -2,-0.8 2,-0.4 -0.913 9.0-160.5-109.3 125.8 63.9 -26.0 59.4 7 8 A A E -ab 30 141A 0 133,-2.4 135,-2.8 -2,-0.5 2,-0.4 -0.876 5.6-167.8-102.5 140.3 63.1 -22.4 58.3 8 9 A V E -ab 31 142A 0 22,-2.8 24,-2.7 -2,-0.4 2,-0.6 -0.997 9.1-154.0-128.0 126.9 60.4 -21.9 55.7 9 10 A I E +ab 32 143A 10 133,-2.6 135,-2.2 -2,-0.4 24,-0.2 -0.928 66.6 21.9-105.4 116.0 59.9 -18.5 54.0 10 11 A G - 0 0 7 22,-3.1 22,-0.2 -2,-0.6 135,-0.1 -0.433 61.6-132.6 116.4 168.4 56.3 -18.1 52.8 11 12 A S + 0 0 1 133,-0.2 27,-0.3 -2,-0.2 -1,-0.1 0.090 65.7 108.9-144.2 22.5 52.9 -19.6 53.8 12 13 A G S > S- 0 0 14 132,-0.5 4,-2.7 25,-0.1 5,-0.3 0.066 92.4 -62.8 -83.9-160.6 51.4 -20.6 50.3 13 14 A G H > S+ 0 0 17 1,-0.2 4,-1.6 2,-0.2 5,-0.2 0.850 135.3 45.4 -60.1 -38.5 50.9 -24.0 48.9 14 15 A A H > S+ 0 0 6 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.947 115.7 45.2 -68.9 -50.2 54.7 -24.9 48.8 15 16 A A H > S+ 0 0 1 129,-0.3 4,-2.7 1,-0.2 -2,-0.2 0.881 112.8 49.8 -64.1 -42.7 55.4 -23.6 52.3 16 17 A M H X S+ 0 0 13 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.933 111.9 47.6 -61.4 -47.5 52.4 -25.2 54.0 17 18 A A H X S+ 0 0 18 -4,-1.6 4,-2.0 -5,-0.3 -2,-0.2 0.891 115.2 46.4 -61.9 -41.8 53.1 -28.6 52.5 18 19 A A H X S+ 0 0 0 -4,-2.1 4,-3.0 2,-0.2 -2,-0.2 0.914 111.3 51.0 -66.4 -45.0 56.8 -28.4 53.5 19 20 A A H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.945 113.1 44.9 -60.7 -49.1 56.1 -27.2 57.0 20 21 A L H X S+ 0 0 62 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.908 115.8 46.2 -62.8 -43.7 53.6 -30.0 57.7 21 22 A K H X S+ 0 0 51 -4,-2.0 4,-2.0 -5,-0.2 -2,-0.2 0.905 110.7 53.0 -66.5 -43.3 55.8 -32.7 56.2 22 23 A A H <>S+ 0 0 0 -4,-3.0 5,-2.6 2,-0.2 -2,-0.2 0.924 111.3 47.0 -55.2 -47.0 58.9 -31.4 58.0 23 24 A V H ><5S+ 0 0 29 -4,-2.3 3,-2.5 1,-0.2 -2,-0.2 0.947 109.6 52.6 -60.6 -50.4 57.0 -31.6 61.3 24 25 A E H 3<5S+ 0 0 123 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.841 107.4 54.0 -53.9 -33.8 55.8 -35.1 60.5 25 26 A Q T 3<5S- 0 0 92 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.288 129.1 -98.1 -86.1 7.5 59.5 -36.0 59.9 26 27 A G T < 5S+ 0 0 52 -3,-2.5 -22,-0.2 1,-0.3 -3,-0.2 0.564 77.8 134.3 94.5 12.3 60.4 -34.7 63.3 27 28 A A < - 0 0 4 -5,-2.6 2,-0.5 -24,-0.2 -1,-0.3 -0.497 54.1-126.5 -91.6 160.3 61.7 -31.2 62.6 28 29 A Q E -a 5 0A 92 -24,-2.6 -22,-2.7 -2,-0.2 2,-0.4 -0.952 31.7-151.2-102.9 127.9 60.9 -27.9 64.3 29 30 A V E -ac 6 109A 2 79,-2.9 81,-2.5 -2,-0.5 2,-0.5 -0.817 18.6-168.0-108.3 134.9 59.7 -25.4 61.8 30 31 A T E -ac 7 110A 14 -24,-2.4 -22,-2.8 -2,-0.4 2,-0.5 -0.993 17.5-166.4-114.8 118.3 60.0 -21.6 61.9 31 32 A L E -ac 8 111A 0 79,-2.9 81,-3.0 -2,-0.5 2,-0.5 -0.933 3.3-162.1-111.9 129.1 57.8 -20.1 59.2 32 33 A I E +ac 9 112A 1 -24,-2.7 -22,-3.1 -2,-0.5 2,-0.4 -0.943 12.4 172.7-118.2 124.8 58.2 -16.5 58.1 33 34 A E E - c 0 113A 22 79,-2.5 81,-1.4 -2,-0.5 4,-0.1 -0.998 19.3-166.3-136.0 127.8 55.4 -14.7 56.2 34 35 A R S S+ 0 0 107 -2,-0.4 81,-0.2 79,-0.2 -1,-0.1 0.718 75.7 19.9 -84.3 -24.4 55.4 -11.0 55.4 35 36 A G S S- 0 0 37 1,-0.3 2,-0.2 79,-0.1 -2,-0.1 -0.104 111.7 -18.6-121.8-145.2 51.7 -10.8 54.4 36 37 A T S > S- 0 0 85 1,-0.1 3,-1.4 -2,-0.1 -1,-0.3 -0.473 72.1-106.5 -71.1 135.1 48.5 -12.6 54.7 37 38 A I T 3 S+ 0 0 13 1,-0.2 63,-0.1 -2,-0.2 -1,-0.1 -0.362 102.5 39.4 -59.2 135.3 48.8 -16.3 55.8 38 39 A G T 3> S- 0 0 0 -27,-0.3 4,-0.8 61,-0.1 3,-0.2 0.236 90.3-143.0 108.2 -12.5 48.1 -18.7 53.0 39 40 A G H <> - 0 0 22 -3,-1.4 4,-0.9 1,-0.2 5,-0.3 -0.206 55.9 -22.2 62.3-137.9 49.8 -16.8 50.1 40 41 A T H >>S+ 0 0 47 3,-0.2 4,-2.2 2,-0.2 5,-1.2 0.939 123.3 57.0 -82.4 -49.0 48.3 -16.8 46.6 41 42 A a H >5S+ 0 0 13 -3,-0.2 6,-2.0 1,-0.2 4,-0.6 0.903 115.9 30.0 -55.1 -56.1 46.0 -19.8 46.3 42 43 A V H <5S+ 0 0 2 -4,-0.8 -1,-0.2 4,-0.1 -2,-0.2 0.902 129.5 35.6 -73.4 -37.4 43.6 -19.2 49.1 43 44 A N H <5S- 0 0 21 -4,-0.9 -2,-0.2 -5,-0.2 -3,-0.2 0.873 136.4 -3.4 -89.8 -44.8 43.7 -15.4 49.2 44 45 A V H <5S+ 0 0 44 -4,-2.2 -3,-0.2 -5,-0.3 125,-0.1 0.144 122.2 46.2-139.9 18.3 44.1 -13.9 45.7 45 46 A G S X S+ 0 0 44 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.864 123.6 45.7 -53.4 -51.2 42.9 -20.3 42.6 47 48 A V H > S+ 0 0 41 -6,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.970 116.6 39.4 -66.7 -57.6 40.0 -20.2 45.2 48 49 A P H > S+ 0 0 3 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.893 117.3 51.6 -62.1 -36.1 38.6 -16.7 44.7 49 50 A S H X S+ 0 0 10 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.933 109.3 47.9 -63.3 -46.2 39.0 -16.9 40.9 50 51 A K H X S+ 0 0 61 -4,-2.5 4,-2.1 -5,-0.3 -1,-0.2 0.873 111.5 52.9 -65.2 -33.5 37.3 -20.3 40.5 51 52 A I H X S+ 0 0 42 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.954 110.4 46.0 -61.2 -50.2 34.4 -18.9 42.7 52 53 A M H X S+ 0 0 1 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.875 111.8 52.6 -61.0 -39.0 34.0 -15.9 40.5 53 54 A I H X S+ 0 0 30 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.874 108.3 50.0 -65.4 -38.6 34.1 -18.1 37.4 54 55 A R H X S+ 0 0 149 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.925 110.1 50.1 -66.1 -43.4 31.4 -20.3 38.8 55 56 A A H X S+ 0 0 23 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.932 110.8 51.2 -55.3 -46.9 29.2 -17.2 39.5 56 57 A A H X S+ 0 0 1 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.866 105.7 55.0 -58.1 -39.9 29.9 -16.1 35.9 57 58 A H H X S+ 0 0 44 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.890 108.7 47.1 -62.1 -43.1 28.8 -19.5 34.6 58 59 A I H X S+ 0 0 66 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.935 112.4 50.1 -64.6 -45.9 25.5 -19.3 36.3 59 60 A A H X S+ 0 0 5 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.903 111.8 49.5 -56.3 -44.8 25.0 -15.7 35.0 60 61 A H H X S+ 0 0 13 -4,-2.6 4,-2.4 1,-0.2 3,-0.2 0.917 109.8 48.1 -62.7 -48.7 25.8 -16.8 31.5 61 62 A L H < S+ 0 0 85 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.721 109.2 54.6 -70.0 -19.9 23.5 -19.8 31.5 62 63 A R H < S+ 0 0 163 -4,-1.5 12,-1.9 -5,-0.2 -1,-0.2 0.829 112.8 45.0 -75.2 -30.5 20.7 -17.6 32.8 63 64 A R H < S- 0 0 65 -4,-1.5 2,-0.3 1,-0.2 -2,-0.2 0.858 128.4 -9.1 -76.8 -41.6 21.4 -15.3 29.8 64 65 A E < + 0 0 74 -4,-2.4 -1,-0.2 -5,-0.1 8,-0.0 -0.995 55.8 166.5-160.9 155.5 21.7 -17.9 27.1 65 66 A S > - 0 0 35 -2,-0.3 3,-1.3 -3,-0.1 4,-0.1 -0.969 50.6-102.0-163.8 163.0 21.8 -21.6 26.3 66 67 A P T 3 S+ 0 0 70 0, 0.0 3,-0.2 0, 0.0 320,-0.0 0.512 119.6 58.8 -68.8 -4.0 21.5 -24.0 23.3 67 68 A F T >> + 0 0 94 1,-0.1 3,-1.4 2,-0.1 4,-1.3 0.086 65.5 114.9-109.7 20.3 17.9 -24.7 24.6 68 69 A D T <4 + 0 0 62 -3,-1.3 5,-0.1 1,-0.3 -1,-0.1 0.692 62.5 73.7 -71.7 -17.8 16.5 -21.2 24.5 69 70 A G T 34 S+ 0 0 92 -3,-0.2 -1,-0.3 1,-0.2 3,-0.1 0.853 117.2 19.0 -55.6 -34.9 14.0 -22.2 21.8 70 71 A G T <4 S+ 0 0 74 -3,-1.4 2,-0.4 1,-0.2 -2,-0.2 0.445 122.3 59.3-119.2 -4.5 12.1 -24.0 24.6 71 72 A I S < S- 0 0 103 -4,-1.3 -1,-0.2 -6,-0.1 -6,-0.1 -0.968 81.4-127.9-129.1 118.6 13.4 -22.4 27.8 72 73 A A - 0 0 99 -2,-0.4 2,-0.3 -3,-0.1 -3,-0.1 -0.274 24.5-154.7 -65.3 144.5 13.0 -18.7 28.3 73 74 A A - 0 0 46 -5,-0.1 2,-0.3 -10,-0.1 -10,-0.2 -0.834 7.9-165.6-117.3 158.9 16.1 -16.7 29.2 74 75 A T - 0 0 107 -12,-1.9 0, 0.0 -2,-0.3 0, 0.0 -0.925 32.4-110.0-135.3 160.6 16.5 -13.4 31.1 75 76 A V - 0 0 115 -2,-0.3 2,-0.2 -12,-0.0 -12,-0.1 -0.864 47.4-138.9 -85.3 109.0 19.2 -10.9 31.7 76 77 A P - 0 0 28 0, 0.0 2,-0.3 0, 0.0 -13,-0.0 -0.503 8.6-119.7 -76.8 140.5 19.9 -11.6 35.4 77 78 A T - 0 0 144 -2,-0.2 2,-0.5 2,-0.0 0, 0.0 -0.601 30.7-148.5 -70.5 137.0 20.4 -8.6 37.7 78 79 A I - 0 0 53 -2,-0.3 2,-0.7 119,-0.1 96,-0.1 -0.946 15.8-166.5-114.9 126.1 23.9 -9.0 39.4 79 80 A D > - 0 0 85 -2,-0.5 4,-2.2 1,-0.2 3,-0.4 -0.849 8.0-178.9-108.0 93.6 24.7 -7.8 42.9 80 81 A R H > S+ 0 0 12 -2,-0.7 4,-3.2 1,-0.2 5,-0.2 0.814 78.6 62.7 -66.4 -27.6 28.5 -7.9 42.9 81 82 A S H > S+ 0 0 70 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.939 108.3 41.8 -60.0 -45.7 28.6 -6.7 46.5 82 83 A K H > S+ 0 0 152 -3,-0.4 4,-2.2 2,-0.2 -2,-0.2 0.902 115.3 49.9 -68.8 -40.9 26.8 -9.9 47.6 83 84 A L H X S+ 0 0 41 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.932 111.7 48.7 -61.6 -44.9 28.8 -12.1 45.3 84 85 A L H X S+ 0 0 27 -4,-3.2 4,-3.0 1,-0.2 5,-0.2 0.916 109.8 52.0 -62.4 -42.8 32.1 -10.6 46.6 85 86 A A H X S+ 0 0 58 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.912 111.3 47.2 -58.9 -43.5 30.9 -11.1 50.2 86 87 A Q H X S+ 0 0 129 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.927 113.8 48.1 -61.3 -47.4 30.1 -14.8 49.5 87 88 A Q H X S+ 0 0 4 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.943 113.0 47.2 -57.2 -52.3 33.5 -15.3 47.8 88 89 A Q H X S+ 0 0 69 -4,-3.0 4,-3.3 1,-0.2 5,-0.2 0.846 106.8 57.6 -62.9 -37.0 35.5 -13.6 50.6 89 90 A A H X S+ 0 0 55 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.906 108.9 45.3 -62.1 -40.8 33.7 -15.6 53.3 90 91 A R H X S+ 0 0 131 -4,-1.6 4,-2.5 2,-0.2 5,-0.2 0.918 113.9 49.9 -68.3 -42.9 34.8 -18.9 51.7 91 92 A V H X S+ 0 0 1 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.958 113.9 45.1 -55.1 -51.3 38.3 -17.5 51.3 92 93 A D H X S+ 0 0 68 -4,-3.3 4,-2.0 1,-0.2 -2,-0.2 0.891 113.4 49.9 -63.5 -41.1 38.4 -16.3 54.9 93 94 A E H X S+ 0 0 93 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.901 112.5 46.9 -64.3 -43.2 37.0 -19.6 56.1 94 95 A L H X S+ 0 0 50 -4,-2.5 4,-2.6 2,-0.2 5,-0.5 0.900 109.9 53.1 -67.6 -40.8 39.5 -21.7 54.2 95 96 A R H X>S+ 0 0 36 -4,-2.7 5,-2.9 -5,-0.2 4,-1.0 0.914 113.3 44.4 -58.4 -43.9 42.4 -19.6 55.3 96 97 A H H <>S+ 0 0 124 -4,-2.0 5,-3.0 3,-0.2 6,-0.2 0.941 122.0 36.1 -66.4 -46.6 41.4 -20.1 59.0 97 98 A A H <5S+ 0 0 59 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.938 127.2 30.5 -77.2 -48.7 40.7 -23.9 58.7 98 99 A K H <5S+ 0 0 58 -4,-2.6 -3,-0.2 -5,-0.2 -1,-0.2 0.532 135.7 15.2 -94.3 -8.9 43.4 -25.1 56.3 99 100 A Y T X5S+ 0 0 35 -4,-1.0 4,-2.6 -5,-0.5 5,-0.3 0.588 125.9 36.9-127.1 -72.1 46.2 -22.6 57.0 100 101 A E H >< S+ 0 0 6 -4,-2.6 3,-1.0 1,-0.1 -2,-0.2 0.891 118.6 48.5 -75.0 -42.8 49.9 -23.7 61.8 104 105 A G H 3< S+ 0 0 66 -4,-3.3 -3,-0.2 -5,-0.3 -2,-0.2 0.841 107.7 54.1 -68.0 -35.2 48.5 -22.3 65.1 105 106 A G T 3< S+ 0 0 67 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.1 0.097 93.1 87.0 -88.4 23.0 47.5 -25.7 66.5 106 107 A N X - 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