==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 22-OCT-09 3KD9 . COMPND 2 MOLECULE: COENZYME A DISULFIDE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR R.AGARWAL,S.K.BURLEY,S.SWAMINATHAN,NEW YORK SGX RESEARCH CEN . 1254 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52731.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 892 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 129 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 219 17.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 9 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 122 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 109 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 259 20.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 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 4 4 2 1 0 0 4 7 2 5 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 9 2 7 13 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 PARALLEL BRIDGES PER LADDER . 13 4 3 5 6 6 1 2 3 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 . 6 6 3 4 5 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 S 0 0 112 0, 0.0 2,-0.5 0, 0.0 26,-0.0 0.000 360.0 360.0 360.0 160.6 23.7 57.2 140.7 2 3 A L + 0 0 77 26,-0.1 2,-0.4 2,-0.0 26,-0.1 -0.893 360.0 176.9-104.8 129.2 25.9 56.1 137.8 3 4 A K - 0 0 63 -2,-0.5 26,-1.7 24,-0.1 2,-0.8 -0.999 21.5-140.4-132.6 134.0 29.4 54.7 138.6 4 5 A K E -a 29 0A 61 -2,-0.4 76,-2.7 24,-0.2 77,-1.7 -0.822 16.9-169.2-105.1 102.1 31.7 53.3 135.9 5 6 A V E -ab 30 81A 1 24,-1.3 26,-2.2 -2,-0.8 2,-0.4 -0.688 2.4-171.3 -87.4 132.4 33.7 50.2 136.8 6 7 A V E -ab 31 82A 2 75,-2.4 77,-1.8 -2,-0.4 2,-0.5 -0.993 3.7-167.0-129.1 129.9 36.5 49.1 134.6 7 8 A I E -ab 32 83A 1 24,-2.5 26,-3.0 -2,-0.4 2,-1.1 -0.964 10.4-158.4-119.0 118.6 38.4 45.8 135.0 8 9 A I E S+ b 0 84A 10 75,-2.6 77,-2.8 -2,-0.5 26,-0.1 -0.803 72.5 56.4 -93.2 97.0 41.6 45.1 133.1 9 10 A G - 0 0 7 -2,-1.1 26,-0.4 24,-0.4 -1,-0.1 -0.280 52.3-164.7-176.2 -94.4 41.6 41.3 133.2 10 11 A G + 0 0 0 1,-0.3 30,-1.9 24,-0.1 24,-0.1 0.091 62.5 104.8 101.8 -24.5 39.1 38.7 132.0 11 12 A G S > S- 0 0 28 74,-0.6 4,-2.8 28,-0.2 -1,-0.3 0.191 95.1 -69.8 -72.6-161.7 40.6 35.9 134.0 12 13 A A H > S+ 0 0 36 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.951 135.7 43.9 -58.9 -54.8 39.3 34.3 137.2 13 14 A A H > S+ 0 0 9 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.921 114.8 53.0 -58.4 -42.0 40.0 37.3 139.4 14 15 A G H > S+ 0 0 0 71,-0.4 4,-2.1 1,-0.2 -2,-0.2 0.946 110.3 43.0 -59.7 -53.1 38.6 39.6 136.7 15 16 A M H X S+ 0 0 18 -4,-2.8 4,-3.3 2,-0.2 5,-0.2 0.844 110.3 55.7 -64.0 -38.4 35.2 37.9 136.3 16 17 A S H X S+ 0 0 16 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.963 109.1 49.2 -58.2 -48.8 34.6 37.4 140.0 17 18 A A H X S+ 0 0 2 -4,-1.9 4,-2.7 -5,-0.2 5,-0.3 0.943 115.0 42.5 -54.7 -54.4 35.1 41.1 140.4 18 19 A A H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 5,-0.3 0.967 113.3 52.0 -57.5 -55.4 32.7 42.0 137.6 19 20 A S H X S+ 0 0 64 -4,-3.3 4,-1.5 1,-0.2 -1,-0.2 0.805 114.4 45.2 -53.0 -30.3 30.2 39.4 138.6 20 21 A R H X S+ 0 0 12 -4,-2.1 4,-2.4 -5,-0.2 5,-0.3 0.926 112.5 45.6 -82.6 -46.3 30.2 40.8 142.1 21 22 A V H X S+ 0 0 1 -4,-2.7 4,-2.7 1,-0.2 7,-0.2 0.914 116.1 51.1 -61.5 -39.8 30.0 44.6 141.4 22 23 A K H < S+ 0 0 34 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.919 109.3 46.4 -65.3 -47.1 27.3 43.8 139.0 23 24 A R H < S+ 0 0 156 -4,-1.5 -2,-0.2 -5,-0.3 -1,-0.2 0.956 118.2 43.0 -62.4 -47.2 25.1 41.7 141.3 24 25 A L H < S+ 0 0 48 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.880 129.1 26.7 -67.0 -38.9 25.4 44.2 144.1 25 26 A K >< + 0 0 79 -4,-2.7 3,-2.0 -5,-0.3 -1,-0.3 -0.635 66.7 174.1-127.2 77.9 24.9 47.3 141.9 26 27 A P T 3 S+ 0 0 91 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.838 78.4 57.3 -47.4 -41.6 22.8 46.2 138.8 27 28 A E T 3 S+ 0 0 133 2,-0.1 -24,-0.1 -26,-0.0 2,-0.1 0.557 86.4 96.1 -72.1 -11.2 22.5 49.8 137.6 28 29 A W S < S- 0 0 14 -3,-2.0 2,-0.9 -7,-0.2 -24,-0.2 -0.394 80.1-116.1 -78.9 159.8 26.3 50.5 137.4 29 30 A D E -a 4 0A 46 -26,-1.7 -24,-1.3 -2,-0.1 2,-0.6 -0.837 35.7-176.9-100.5 102.1 28.2 50.1 134.1 30 31 A V E -a 5 0A 0 -2,-0.9 21,-2.4 19,-0.4 2,-0.4 -0.876 1.6-179.2-103.9 118.3 30.8 47.3 134.6 31 32 A K E -ac 6 51A 35 -26,-2.2 -24,-2.5 -2,-0.6 2,-0.4 -0.966 12.5-158.8-121.4 131.7 33.1 46.5 131.7 32 33 A V E -ac 7 52A 0 19,-0.8 21,-2.5 -2,-0.4 2,-0.6 -0.883 8.4-153.7-105.8 137.0 35.8 43.8 131.6 33 34 A F E - c 0 53A 3 -26,-3.0 2,-0.4 -2,-0.4 -24,-0.4 -0.802 13.3-178.2-117.3 91.9 38.7 44.2 129.1 34 35 A E - 0 0 34 19,-1.5 22,-3.6 -2,-0.6 -24,-0.1 -0.723 19.6-158.4 -90.1 133.6 40.4 41.0 127.9 35 36 A A S S+ 0 0 54 -2,-0.4 22,-0.4 -26,-0.4 -1,-0.2 0.842 78.4 56.7 -74.4 -33.1 43.3 41.3 125.6 36 37 A T S S- 0 0 37 2,-0.2 19,-3.9 20,-0.1 20,-0.3 0.065 92.1-108.1 -87.7-164.9 42.6 37.7 124.5 37 38 A E S S+ 0 0 127 17,-0.2 2,-0.2 18,-0.1 17,-0.1 0.456 90.7 75.3-103.7 -7.8 39.8 35.7 123.1 38 39 A W - 0 0 95 4,-0.0 2,-0.3 2,-0.0 -2,-0.2 -0.624 54.1-168.1-107.5 166.9 39.0 33.7 126.3 39 40 A V 0 0 47 -2,-0.2 -28,-0.2 1,-0.1 -27,-0.1 -0.975 360.0 360.0-148.4 153.7 37.4 34.3 129.7 40 41 A S 0 0 118 -30,-1.9 -28,-0.2 -2,-0.3 -27,-0.1 0.110 360.0 360.0 40.1 360.0 37.3 32.4 133.0 41 ! 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 42 66 A E > 0 0 138 0, 0.0 2,-3.6 0, 0.0 3,-0.7 0.000 360.0 360.0 360.0 45.1 30.6 32.5 125.8 43 67 A V T >> + 0 0 68 1,-0.3 3,-1.3 2,-0.1 4,-0.7 -0.078 360.0 123.7 -60.1 42.3 28.9 35.8 126.4 44 68 A F H 3> S+ 0 0 80 -2,-3.6 4,-1.3 1,-0.3 3,-0.5 0.736 72.3 68.9 -70.6 -19.0 26.4 34.5 128.9 45 69 A I H <4>S+ 0 0 21 -3,-0.7 5,-2.0 1,-0.2 4,-0.5 0.698 87.1 62.9 -68.5 -21.6 28.2 37.2 130.8 46 70 A K H <45S+ 0 0 64 -3,-1.3 3,-0.4 1,-0.2 -1,-0.2 0.841 103.6 47.7 -71.9 -34.5 26.4 39.7 128.5 47 71 A K H <5S+ 0 0 95 -4,-0.7 -2,-0.2 -3,-0.5 -1,-0.2 0.793 102.2 62.5 -75.2 -30.1 23.1 38.5 129.9 48 72 A R T <5S- 0 0 65 -4,-1.3 -1,-0.2 2,-0.2 -2,-0.2 0.716 123.9-106.8 -67.4 -17.6 24.5 38.8 133.5 49 73 A G T 5S+ 0 0 31 -4,-0.5 2,-0.5 -3,-0.4 -19,-0.4 0.380 78.1 132.0 107.5 -1.2 24.8 42.5 132.6 50 74 A I < - 0 0 8 -5,-2.0 2,-1.5 -21,-0.1 -1,-0.3 -0.733 53.9-139.5 -89.7 129.8 28.5 42.7 132.3 51 75 A D E -c 31 0A 55 -21,-2.4 -19,-0.8 -2,-0.5 2,-0.3 -0.630 28.2-171.0 -88.4 82.6 29.9 44.4 129.2 52 76 A L E -c 32 0A 38 -2,-1.5 2,-0.5 -21,-0.2 -19,-0.2 -0.569 9.7-163.8 -79.5 132.5 32.8 42.1 128.3 53 77 A H E > -c 33 0A 23 -21,-2.5 -19,-1.5 -2,-0.3 3,-0.8 -0.897 6.1-163.1-120.0 101.8 35.2 43.1 125.6 54 78 A L T 3 S+ 0 0 54 -2,-0.5 -17,-0.2 1,-0.2 -19,-0.1 -0.347 77.1 21.5 -77.3 163.6 37.5 40.4 124.2 55 79 A N T 3 S+ 0 0 73 -19,-3.9 2,-0.9 1,-0.2 16,-0.4 0.742 87.9 136.7 49.3 25.0 40.6 41.2 122.2 56 80 A A < - 0 0 0 -22,-3.6 14,-0.2 -3,-0.8 2,-0.2 -0.562 36.4-170.8-100.6 67.6 40.4 44.5 123.9 57 81 A E E -F 69 0B 80 -2,-0.9 12,-3.0 12,-0.8 2,-0.4 -0.401 17.1-136.5 -64.0 126.8 44.0 45.1 124.9 58 82 A V E +F 68 0B 12 10,-0.3 10,-0.2 -25,-0.3 3,-0.1 -0.708 27.9 171.6 -83.8 130.3 44.5 48.1 127.3 59 83 A I E + 0 0 94 8,-2.0 2,-0.3 -2,-0.4 9,-0.2 0.570 61.8 19.7-116.6 -14.7 47.5 50.2 126.2 60 84 A E E -F 67 0B 64 7,-0.7 7,-2.9 2,-0.0 2,-0.3 -0.987 60.0-170.5-152.8 152.1 47.4 53.3 128.4 61 85 A V E +F 66 0B 0 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.995 9.8 162.4-150.1 140.6 45.7 54.2 131.7 62 86 A D - 0 0 83 3,-2.7 166,-0.1 -2,-0.3 -2,-0.0 -0.976 53.7 -76.4-152.9 166.4 45.1 57.4 133.8 63 87 A T S S+ 0 0 104 -2,-0.3 16,-0.1 1,-0.2 3,-0.1 0.706 124.9 20.8 -34.3 -41.4 43.0 58.9 136.6 64 88 A G S S+ 0 0 39 1,-0.1 15,-1.8 14,-0.1 2,-0.2 0.847 125.1 20.1-102.6 -37.3 39.9 59.4 134.5 65 89 A Y E - G 0 78B 34 13,-0.2 -3,-2.7 15,-0.0 2,-0.3 -0.749 53.8-138.9-131.9 174.6 40.2 57.1 131.5 66 90 A V E -FG 61 77B 1 11,-2.0 11,-1.7 -2,-0.2 2,-0.7 -0.954 17.6-142.2-129.0 145.8 41.7 54.0 130.0 67 91 A R E -FG 60 76B 120 -7,-2.9 -8,-2.0 -2,-0.3 -7,-0.7 -0.796 23.8-176.6-115.6 90.7 42.9 53.8 126.4 68 92 A V E -FG 58 75B 0 7,-1.5 7,-1.3 -2,-0.7 2,-0.9 -0.709 21.8-139.4 -93.2 140.3 42.1 50.4 125.0 69 93 A R E +FG 57 74B 115 -12,-3.0 -12,-0.8 -2,-0.3 2,-0.4 -0.812 37.0 159.8 -96.4 100.8 43.2 49.3 121.5 70 94 A E - 0 0 36 3,-1.6 3,-0.5 -2,-0.9 -14,-0.1 -0.980 57.1 -1.1-132.7 126.7 40.3 47.2 120.0 71 95 A N S S- 0 0 134 -2,-0.4 2,-3.3 -16,-0.4 -1,-0.2 0.987 124.0 -56.3 65.3 63.5 39.5 46.4 116.4 72 96 A G S S+ 0 0 82 -3,-0.2 -1,-0.2 1,-0.1 2,-0.2 -0.178 124.2 78.7 69.8 -52.2 42.3 48.3 114.7 73 97 A G S S- 0 0 40 -2,-3.3 -3,-1.6 -3,-0.5 2,-0.1 -0.535 78.7-115.0 -96.4 159.2 41.4 51.6 116.3 74 98 A E E -G 69 0B 96 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.363 29.1-178.4 -80.6 160.2 41.9 53.1 119.7 75 99 A K E -G 68 0B 30 -7,-1.3 -7,-1.5 -2,-0.1 2,-0.5 -0.945 14.1-146.1-159.1 140.5 39.0 53.9 122.1 76 100 A S E -G 67 0B 78 -2,-0.3 2,-0.4 -9,-0.2 -9,-0.2 -0.962 10.8-164.1-122.0 129.3 39.0 55.5 125.6 77 101 A Y E -G 66 0B 52 -11,-1.7 -11,-2.0 -2,-0.5 2,-0.1 -0.852 15.9-129.4-112.2 143.1 36.6 54.7 128.4 78 102 A E E -G 65 0B 130 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.408 26.8-170.2 -81.5 160.2 35.9 56.7 131.6 79 103 A W - 0 0 15 -15,-1.8 -74,-0.2 -2,-0.1 3,-0.1 -0.949 32.7-176.3-159.0 137.7 36.0 55.1 135.0 80 104 A D S S+ 0 0 54 -76,-2.7 2,-0.4 1,-0.3 -75,-0.2 0.615 90.8 31.0-100.4 -22.0 35.2 55.8 138.7 81 105 A Y E S-b 5 0A 43 -77,-1.7 -75,-2.4 2,-0.0 2,-0.4 -0.999 71.4-164.9-139.2 132.6 36.6 52.5 139.8 82 106 A L E -bd 6 251A 0 168,-2.3 170,-3.1 -2,-0.4 2,-0.4 -0.916 3.0-167.1-121.4 147.5 39.5 50.5 138.4 83 107 A V E -bd 7 252A 1 -77,-1.8 -75,-2.6 -2,-0.4 2,-0.7 -0.960 12.1-151.7-136.2 116.5 40.5 46.9 138.9 84 108 A F E +bd 8 253A 0 168,-2.2 170,-2.2 -2,-0.4 -75,-0.2 -0.794 37.6 145.9 -85.8 114.4 43.9 45.4 137.8 85 109 A A + 0 0 7 -77,-2.8 -74,-0.6 -2,-0.7 -71,-0.4 -0.139 23.5 127.2-139.1 31.9 43.1 41.8 137.2 86 110 A N - 0 0 34 1,-0.2 -77,-0.1 135,-0.2 169,-0.1 0.259 53.5-157.4 -80.1 14.1 45.6 41.4 134.4 87 111 A G - 0 0 15 167,-0.4 134,-2.2 133,-0.1 2,-0.3 0.072 23.7 -53.2 49.0-150.7 47.3 38.4 136.0 88 112 A A E -H 220 0C 11 132,-0.2 169,-0.1 133,-0.1 168,-0.1 -0.955 39.7-143.3-132.3 150.7 50.8 37.1 135.4 89 113 A S E -H 219 0C 48 130,-2.7 130,-1.8 -2,-0.3 2,-0.0 -0.729 32.0 -90.7-113.1 157.8 52.9 36.1 132.4 90 114 A P E -H 218 0C 46 0, 0.0 2,-0.7 0, 0.0 128,-0.3 -0.367 35.4-138.4 -64.0 142.7 55.5 33.4 131.7 91 115 A Q - 0 0 81 126,-2.9 125,-0.2 123,-0.0 0, 0.0 -0.907 19.8-154.2-107.7 107.8 59.0 34.6 132.4 92 116 A V - 0 0 79 -2,-0.7 13,-0.0 1,-0.1 6,-0.0 -0.550 16.5-115.2 -85.6 145.8 61.4 33.3 129.7 93 117 A P - 0 0 38 0, 0.0 2,-1.4 0, 0.0 5,-0.1 -0.356 28.6-114.1 -72.0 159.6 65.1 32.7 130.2 94 118 A A S S+ 0 0 109 4,-0.0 2,-0.3 -2,-0.0 -2,-0.0 -0.701 71.3 129.3 -95.0 79.2 67.5 34.9 128.1 95 119 A I > - 0 0 35 -2,-1.4 3,-0.9 1,-0.0 95,-0.2 -0.926 64.2 -69.2-135.5 160.6 68.9 32.1 126.0 96 120 A E B 3 S-i 190 0D 112 93,-1.0 95,-1.3 -2,-0.3 93,-0.0 -0.159 107.7 -4.0 -50.8 126.1 69.5 31.2 122.4 97 121 A G T > + 0 0 28 93,-0.1 3,-1.3 1,-0.1 -1,-0.2 0.844 64.1 164.1 58.9 43.5 66.4 30.6 120.2 98 122 A V T < S+ 0 0 23 -3,-0.9 -1,-0.1 1,-0.3 -2,-0.1 0.725 77.8 55.1 -60.8 -16.8 63.6 30.9 122.8 99 123 A N T 3 + 0 0 156 3,-0.1 -1,-0.3 97,-0.0 2,-0.2 -0.114 68.0 136.3-113.0 39.5 61.4 31.2 119.7 100 124 A L S X S- 0 0 30 -3,-1.3 3,-2.5 1,-0.1 96,-0.2 -0.605 71.3-105.8 -77.7 144.7 62.1 28.1 117.6 101 125 A K T 3 S+ 0 0 132 94,-1.6 95,-0.2 1,-0.3 -1,-0.1 0.732 117.7 56.8 -45.3 -27.2 58.9 26.6 116.3 102 126 A G T 3 S+ 0 0 0 93,-0.1 110,-2.8 107,-0.1 2,-0.4 0.347 85.9 100.4 -92.0 11.6 59.0 23.7 118.8 103 127 A V E < +l 212 0E 20 -3,-2.5 2,-0.2 108,-0.2 110,-0.2 -0.785 45.6 168.7-100.4 137.4 59.2 25.8 122.0 104 128 A F E -l 213 0E 36 108,-2.5 110,-2.7 -2,-0.4 2,-0.3 -0.812 27.1-149.7-138.3 176.0 56.3 26.6 124.3 105 129 A T - 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