==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 02-JUL-12 4FX9 . COMPND 2 MOLECULE: COENZYME A DISULFIDE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII OT3; . AUTHOR S.HERWALD,K.M.LOPEZ,E.J.CRANE III,M.H.SAZINSKY . 885 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35160.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 606 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 93 10.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 141 15.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 74 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 183 20.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.7 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 5 3 0 0 2 0 2 0 6 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 2 6 5 4 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 . 8 2 5 1 6 2 2 0 2 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 . 4 4 2 4 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 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 5 A M 0 0 139 0, 0.0 2,-0.1 0, 0.0 27,-0.0 0.000 360.0 360.0 360.0 145.1 -69.9 -23.4 -67.0 2 6 A K - 0 0 89 25,-0.1 2,-0.3 26,-0.0 26,-0.1 -0.411 360.0-150.5 -72.2 163.8 -68.6 -20.0 -66.2 3 7 A K - 0 0 11 -2,-0.1 26,-1.4 2,-0.0 2,-0.6 -0.970 11.2-121.2-143.2 151.2 -70.9 -18.0 -64.0 4 8 A K E -a 29 0A 69 -2,-0.3 98,-3.3 24,-0.2 99,-1.5 -0.855 25.5-169.4-102.1 117.7 -71.7 -14.4 -63.4 5 9 A V E -ab 30 103A 0 24,-2.7 26,-2.6 -2,-0.6 2,-0.4 -0.902 1.1-165.8-108.7 131.9 -71.2 -12.9 -59.9 6 10 A V E -ab 31 104A 2 97,-2.6 99,-1.9 -2,-0.4 2,-0.5 -0.970 0.5-166.4-120.9 130.2 -72.5 -9.5 -59.0 7 11 A I E -ab 32 105A 0 24,-2.5 26,-2.5 -2,-0.4 2,-0.8 -0.966 10.2-150.4-121.4 124.3 -71.4 -7.6 -55.8 8 12 A I E S+ab 33 106A 5 97,-2.8 99,-1.6 -2,-0.5 26,-0.1 -0.833 70.8 24.7 -96.6 108.6 -73.2 -4.5 -54.5 9 13 A G - 0 0 11 24,-1.9 25,-0.2 -2,-0.8 24,-0.1 0.270 62.2-138.8 107.6 128.4 -70.8 -2.2 -52.7 10 14 A G + 0 0 0 28,-0.2 30,-1.9 4,-0.1 31,-0.4 -0.071 62.7 111.8-110.0 31.4 -67.0 -1.8 -53.1 11 15 A G S > S- 0 0 14 96,-0.6 4,-2.4 28,-0.2 5,-0.3 -0.037 89.3 -64.7 -84.8-165.0 -66.0 -1.5 -49.4 12 16 A A H > S+ 0 0 37 29,-0.4 4,-1.7 1,-0.2 5,-0.2 0.907 135.0 42.6 -48.9 -55.7 -63.9 -3.9 -47.3 13 17 A A H > S+ 0 0 11 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.860 114.2 52.6 -62.0 -39.4 -66.5 -6.8 -47.3 14 18 A G H > S+ 0 0 1 93,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.904 111.5 42.3 -66.2 -46.1 -67.3 -6.3 -51.0 15 19 A M H X S+ 0 0 6 -4,-2.4 4,-3.2 2,-0.2 5,-0.2 0.791 111.2 56.2 -75.2 -29.8 -63.7 -6.5 -52.3 16 20 A S H X S+ 0 0 18 -4,-1.7 4,-1.5 -5,-0.3 -1,-0.2 0.872 112.2 43.6 -64.4 -39.1 -62.9 -9.4 -50.0 17 21 A A H X S+ 0 0 0 -4,-1.7 4,-1.5 2,-0.2 -2,-0.2 0.880 116.0 48.3 -70.5 -40.7 -65.8 -11.2 -51.6 18 22 A A H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 5,-0.3 0.926 112.6 46.8 -64.7 -49.0 -64.7 -10.1 -55.1 19 23 A S H X S+ 0 0 23 -4,-3.2 4,-2.8 1,-0.2 -1,-0.2 0.893 111.6 51.9 -60.3 -41.2 -61.1 -11.1 -54.7 20 24 A R H X S+ 0 0 31 -4,-1.5 4,-1.9 1,-0.2 -1,-0.2 0.850 109.5 47.7 -69.2 -39.4 -62.0 -14.5 -53.2 21 25 A V H X S+ 0 0 0 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.902 116.3 42.1 -73.5 -39.5 -64.2 -15.4 -56.0 22 26 A K H < S+ 0 0 16 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.885 111.3 56.5 -74.1 -39.4 -61.9 -14.4 -58.8 23 27 A R H < S+ 0 0 202 -4,-2.8 -2,-0.2 -5,-0.3 -1,-0.2 0.914 117.4 34.5 -54.7 -45.3 -59.0 -15.9 -57.0 24 28 A L H < S+ 0 0 55 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.804 132.9 30.3 -81.5 -30.3 -60.8 -19.3 -56.8 25 29 A K >< + 0 0 75 -4,-2.3 3,-1.2 -5,-0.2 -1,-0.3 -0.740 60.6 169.2-133.3 86.3 -62.5 -18.9 -60.2 26 30 A P T 3 S+ 0 0 97 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.808 79.1 60.4 -66.5 -31.5 -60.5 -16.8 -62.7 27 31 A E T 3 S+ 0 0 159 2,-0.1 2,-0.2 -5,-0.0 -5,-0.1 0.511 88.3 97.3 -74.5 -5.5 -62.8 -17.8 -65.6 28 32 A W S < S- 0 0 39 -3,-1.2 2,-0.8 -7,-0.2 -24,-0.2 -0.591 79.1-119.9 -89.9 147.6 -65.8 -16.2 -63.8 29 33 A D E -a 4 0A 41 -26,-1.4 -24,-2.7 -2,-0.2 2,-0.7 -0.769 32.2-172.7 -90.0 106.7 -67.2 -12.7 -64.5 30 34 A V E -a 5 0A 2 -2,-0.8 44,-2.3 42,-0.4 2,-0.4 -0.885 2.9-176.8-109.2 109.8 -67.0 -10.7 -61.2 31 35 A K E -ac 6 74A 26 -26,-2.6 -24,-2.5 -2,-0.7 2,-0.4 -0.861 8.3-167.1-107.6 138.6 -68.6 -7.3 -61.2 32 36 A V E -ac 7 75A 0 42,-2.0 44,-3.0 -2,-0.4 2,-0.6 -0.993 5.7-158.9-121.3 129.9 -68.6 -4.8 -58.3 33 37 A F E +ac 8 76A 4 -26,-2.5 -24,-1.9 -2,-0.4 2,-0.4 -0.916 14.3 177.7-111.6 106.8 -70.9 -1.8 -58.3 34 38 A E - 0 0 18 42,-2.3 45,-3.0 -2,-0.6 46,-0.1 -0.920 21.9-152.7-109.5 133.6 -69.7 1.0 -56.1 35 39 A A S S+ 0 0 48 -2,-0.4 45,-0.2 43,-0.3 -1,-0.1 0.764 74.5 51.7 -74.8 -28.3 -71.6 4.3 -55.9 36 40 A T S S- 0 0 27 2,-0.3 42,-2.1 43,-0.1 43,-0.3 -0.123 94.5 -99.4 -99.0-169.0 -68.7 6.6 -54.9 37 41 A E S S+ 0 0 125 40,-0.2 2,-0.3 41,-0.1 40,-0.1 0.482 94.9 95.6 -83.1 -5.6 -65.2 7.3 -56.2 38 42 A W + 0 0 17 25,-0.0 2,-0.3 26,-0.0 -2,-0.3 -0.710 43.2 166.8-108.0 137.0 -63.9 5.0 -53.5 39 43 A V S S+ 0 0 0 -2,-0.3 22,-0.2 23,-0.2 -28,-0.2 -0.994 71.8 13.6-143.9 143.8 -62.9 1.3 -53.4 40 44 A S S S+ 0 0 19 -30,-1.9 21,-2.2 -2,-0.3 22,-0.2 0.843 95.7 159.0 60.0 37.1 -61.0 -0.7 -50.8 41 45 A H B -F 60 0B 18 -31,-0.4 -29,-0.4 19,-0.2 19,-0.2 -0.368 41.4-132.1 -93.8 166.7 -61.5 2.3 -48.5 42 46 A A > - 0 0 13 17,-1.3 3,-1.2 1,-0.1 4,-0.4 -0.918 14.7-175.2-126.3 104.3 -61.5 2.7 -44.7 43 47 A P G > S+ 0 0 59 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 0.700 87.5 71.4 -59.6 -20.4 -64.3 4.6 -42.9 44 48 A C G 3 S+ 0 0 46 1,-0.2 4,-0.2 2,-0.1 15,-0.0 0.743 91.4 56.7 -68.2 -26.1 -62.1 4.0 -39.8 45 49 A G G X> S+ 0 0 0 -3,-1.2 3,-2.0 1,-0.2 4,-1.7 0.695 80.5 90.3 -79.6 -20.1 -59.6 6.6 -41.1 46 50 A I H X> S+ 0 0 3 -3,-0.6 4,-3.1 -4,-0.4 3,-0.5 0.858 83.8 51.7 -46.4 -50.4 -62.0 9.5 -41.4 47 51 A P H 3> S+ 0 0 15 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.770 114.0 45.3 -60.1 -23.8 -61.5 10.8 -37.9 48 52 A Y H <>>S+ 0 0 4 -3,-2.0 5,-1.5 2,-0.2 6,-1.3 0.660 111.0 51.6-100.9 -15.5 -57.9 10.8 -38.5 49 53 A V H <<5S+ 0 0 12 -4,-1.7 -3,-0.2 -3,-0.5 -1,-0.1 0.867 114.1 44.5 -78.4 -44.1 -58.2 12.4 -41.9 50 54 A V H <5S+ 0 0 3 -4,-3.1 -2,-0.2 -5,-0.3 -1,-0.1 0.966 109.3 54.0 -66.4 -49.6 -60.3 15.1 -40.5 51 55 A E H <5S- 0 0 33 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.914 115.5-126.2 -49.4 -35.3 -58.0 15.5 -37.5 52 56 A G T <5S+ 0 0 49 -4,-0.7 -3,-0.2 2,-0.2 -1,-0.1 0.563 72.1 132.1 101.2 9.6 -55.5 15.9 -40.3 53 57 A L S - 0 0 67 -2,-0.3 3,-1.1 753,-0.1 -5,-0.1 -0.543 31.1-115.3-104.0 165.0 -54.7 12.4 -46.1 56 60 A P G > S+ 0 0 32 0, 0.0 3,-0.6 0, 0.0 79,-0.1 0.459 107.7 64.6 -82.0 -5.1 -57.7 11.0 -47.7 57 61 A D G > S+ 0 0 111 1,-0.2 3,-1.2 2,-0.1 751,-0.0 0.648 91.5 69.1 -88.0 -12.6 -56.0 9.0 -50.4 58 62 A K G < S+ 0 0 6 -3,-1.1 -1,-0.2 1,-0.3 751,-0.1 0.224 77.2 79.8 -92.3 17.3 -54.6 7.0 -47.6 59 63 A L G < S+ 0 0 1 -3,-0.6 -17,-1.3 749,-0.1 2,-0.4 0.246 81.4 85.8-100.1 8.9 -58.1 5.7 -46.9 60 64 A M B < -F 41 0B 39 -3,-1.2 -19,-0.2 -19,-0.2 -20,-0.1 -0.926 54.1-172.1-107.7 144.5 -57.5 3.3 -49.8 61 65 A Y S S+ 0 0 115 -21,-2.2 -1,-0.2 -2,-0.4 -21,-0.1 0.934 79.9 9.4 -89.0 -66.3 -55.8 0.0 -49.5 62 66 A Y S S- 0 0 87 -22,-0.2 -1,-0.4 -23,-0.1 -23,-0.2 -0.920 78.4-123.1-115.6 143.3 -55.6 -0.8 -53.2 63 67 A P >> - 0 0 49 0, 0.0 3,-1.0 0, 0.0 4,-0.8 -0.357 36.0 -99.0 -74.3 163.5 -56.3 1.5 -56.2 64 68 A P H >> S+ 0 0 30 0, 0.0 4,-2.3 0, 0.0 3,-1.0 0.842 118.5 56.7 -50.0 -47.2 -58.9 0.5 -58.9 65 69 A E H 3>>S+ 0 0 113 1,-0.3 5,-1.8 2,-0.2 4,-1.6 0.736 97.6 62.9 -64.9 -25.2 -56.5 -0.8 -61.5 66 70 A V H <45S+ 0 0 30 -3,-1.0 -1,-0.3 3,-0.2 7,-0.1 0.845 111.9 38.6 -64.4 -34.4 -55.1 -3.3 -59.0 67 71 A F H <<5S+ 0 0 2 -3,-1.0 6,-3.3 -4,-0.8 -2,-0.2 0.872 125.9 35.9 -81.4 -40.6 -58.6 -4.8 -59.0 68 72 A I H X5S+ 0 0 80 -4,-2.3 4,-0.8 4,-0.2 -3,-0.2 0.975 132.5 20.4 -79.1 -60.0 -59.3 -4.4 -62.7 69 73 A K T <5S+ 0 0 88 -4,-1.6 -3,-0.2 2,-0.2 -4,-0.1 0.887 134.0 36.8 -79.3 -41.0 -55.9 -5.0 -64.5 70 74 A K T 4 -c 33 0A 42 -44,-3.0 -42,-2.3 -2,-0.6 3,-0.6 -0.893 9.7-166.4-102.1 105.1 -67.8 -0.1 -61.9 77 81 A L T 3 S+ 0 0 61 -2,-0.7 -40,-0.2 1,-0.2 -42,-0.1 -0.431 71.8 27.2 -83.5 166.4 -67.2 3.1 -60.0 78 82 A N T 3 S+ 0 0 120 -42,-2.1 2,-0.6 1,-0.2 -43,-0.3 0.731 93.4 136.3 50.7 26.3 -69.8 5.9 -59.7 79 83 A A < - 0 0 7 -45,-3.0 2,-0.6 -3,-0.6 -1,-0.2 -0.898 37.7-167.9-112.5 111.3 -72.3 3.0 -60.1 80 84 A E - 0 0 96 12,-1.0 12,-1.0 -2,-0.6 2,-0.5 -0.875 17.2-140.1-102.4 118.7 -75.4 2.9 -57.9 81 85 A V E +G 91 0C 12 -2,-0.6 10,-0.2 -48,-0.3 3,-0.1 -0.670 27.9 170.9 -70.8 120.6 -77.5 -0.3 -57.8 82 86 A I E + 0 0 51 8,-3.0 2,-0.3 -2,-0.5 9,-0.2 0.644 57.3 24.5-109.8 -22.5 -81.1 1.0 -57.6 83 87 A E E -G 90 0C 95 7,-1.4 7,-2.3 2,-0.0 2,-0.4 -0.999 55.2-173.2-147.3 145.1 -83.1 -2.1 -58.1 84 88 A V E +G 89 0C 2 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.999 12.2 156.9-137.3 136.9 -82.9 -5.9 -57.7 85 89 A D E > -G 88 0C 91 3,-2.0 3,-2.2 -2,-0.4 165,-0.1 -0.909 60.8 -50.8-143.8 172.3 -85.1 -8.8 -58.6 86 90 A T T 3 S- 0 0 110 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 -0.190 124.3 -9.8 -53.2 116.0 -84.4 -12.4 -59.1 87 91 A G T 3 S+ 0 0 20 1,-0.1 14,-1.8 13,-0.1 2,-0.4 0.306 119.7 91.4 81.2 -7.0 -81.5 -12.8 -61.6 88 92 A Y E < -GH 85 100C 136 -3,-2.2 -3,-2.0 12,-0.2 2,-0.3 -0.950 48.9-169.9-128.4 140.8 -81.4 -9.1 -62.5 89 93 A V E -GH 84 99C 1 10,-3.0 10,-2.2 -2,-0.4 2,-0.5 -0.946 10.3-153.4-120.6 147.3 -79.7 -5.9 -61.3 90 94 A R E +GH 83 98C 92 -7,-2.3 -8,-3.0 -2,-0.3 -7,-1.4 -0.980 20.6 178.3-124.2 120.3 -80.4 -2.3 -62.3 91 95 A V E G 81 0C 5 6,-3.1 -10,-0.2 -2,-0.5 -12,-0.1 -0.694 360.0 360.0-118.3 164.9 -77.6 0.3 -62.1 92 96 A R 0 0 138 -12,-1.0 -12,-1.0 4,-0.2 4,-0.3 -0.981 360.0 360.0-120.9 360.0 -77.1 4.0 -62.9 93 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 94 99 A G 0 0 115 0, 0.0 2,-0.0 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 103.5 -74.1 8.3 -67.1 95 100 A G - 0 0 46 1,-0.1 2,-0.3 -3,-0.1 0, 0.0 0.012 360.0-127.5 101.4 151.8 -76.5 5.6 -68.1 96 101 A E + 0 0 103 -4,-0.3 -4,-0.2 -2,-0.0 2,-0.1 -0.740 43.4 173.2-135.6 82.1 -79.1 3.3 -66.3 97 102 A K - 0 0 101 -2,-0.3 -6,-3.1 -7,-0.0 2,-0.4 -0.452 26.7-129.9-104.6 165.2 -78.2 -0.3 -67.3 98 103 A S E -H 90 0C 53 -8,-0.2 2,-0.3 -2,-0.1 -8,-0.2 -0.869 19.0-174.7-114.7 144.3 -79.3 -3.8 -66.5 99 104 A Y E -H 89 0C 41 -10,-2.2 -10,-3.0 -2,-0.4 2,-0.3 -0.974 17.9-133.5-133.8 148.1 -77.1 -6.9 -65.6 100 105 A E E -H 88 0C 115 -2,-0.3 2,-0.4 -12,-0.2 -12,-0.2 -0.762 22.2-163.6 -97.9 146.9 -77.8 -10.6 -65.0 101 106 A W - 0 0 21 -14,-1.8 -96,-0.2 -2,-0.3 3,-0.1 -0.987 30.3-174.1-132.6 145.2 -76.4 -12.5 -62.0 102 107 A D S S+ 0 0 73 -98,-3.3 2,-0.3 -2,-0.4 -97,-0.2 0.609 91.8 24.6 -96.5 -25.0 -76.0 -16.2 -61.0 103 108 A Y E S-b 5 0A 54 -99,-1.5 -97,-2.6 -16,-0.1 2,-0.4 -0.995 70.5-162.1-140.8 145.1 -74.8 -15.0 -57.6 104 109 A L E -bd 6 273A 0 168,-2.4 170,-3.8 -2,-0.3 2,-0.5 -0.988 2.0-165.0-131.6 136.4 -75.4 -11.8 -55.6 105 110 A V E -bd 7 274A 0 -99,-1.9 -97,-2.8 -2,-0.4 2,-1.2 -0.980 12.6-152.4-121.9 121.2 -73.5 -10.3 -52.6 106 111 A F E +bd 8 275A 0 168,-2.1 170,-2.4 -2,-0.5 2,-0.4 -0.784 31.7 156.7 -84.2 91.6 -75.0 -7.6 -50.4 107 112 A A + 0 0 8 -99,-1.6 -96,-0.6 -2,-1.2 -93,-0.3 -0.539 28.7 137.0-108.1 61.8 -71.7 -6.0 -49.3 108 113 A N - 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