==== 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 18-JUL-09 3ICS . COMPND 2 MOLECULE: COENZYME A-DISULFIDE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR J.R.WALLEN,A.CLAIBORNE . 1109 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42420.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 807 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 114 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 144 13.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 113 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 115 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 253 22.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 27 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 2 4 4 2 2 0 0 1 3 8 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 10 6 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 . 10 2 4 2 4 4 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 . 4 6 0 6 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 0 A W 0 0 139 0, 0.0 2,-0.4 0, 0.0 317,-0.0 0.000 360.0 360.0 360.0 147.4 30.4 97.5 57.4 2 1 A G - 0 0 66 1,-0.1 2,-0.0 26,-0.0 27,-0.0 -0.711 360.0-110.4 -89.8 136.6 32.5 97.6 60.6 3 2 A S - 0 0 70 -2,-0.4 2,-0.3 26,-0.1 26,-0.1 -0.347 38.6-174.0 -68.5 141.7 34.7 94.6 61.4 4 3 A R - 0 0 87 -2,-0.0 26,-1.8 2,-0.0 2,-0.7 -0.872 29.6-111.6-130.0 169.9 33.8 92.3 64.3 5 4 A K E -a 30 0A 34 -2,-0.3 104,-3.0 24,-0.2 105,-2.0 -0.902 35.9-169.9-103.1 117.1 35.1 89.3 66.2 6 5 A I E -ab 31 110A 0 24,-3.1 26,-2.6 -2,-0.7 2,-0.5 -0.932 6.0-164.2-117.5 124.6 32.9 86.3 65.6 7 6 A V E -ab 32 111A 0 103,-2.7 105,-2.9 -2,-0.5 2,-0.5 -0.936 3.5-161.3-115.8 127.4 33.3 83.1 67.5 8 7 A V E -ab 33 112A 0 24,-3.3 26,-3.0 -2,-0.5 2,-0.7 -0.927 6.1-152.2-112.5 125.8 31.8 79.9 66.3 9 8 A V E S+ab 34 113A 12 103,-3.2 105,-2.7 -2,-0.5 26,-0.2 -0.884 71.2 28.5-102.5 115.6 31.2 76.9 68.7 10 9 A G - 0 0 9 24,-3.2 25,-0.2 -2,-0.7 24,-0.1 0.243 65.1-143.0 102.7 129.4 31.2 73.6 66.8 11 10 A G + 0 0 0 28,-0.2 30,-2.8 4,-0.2 24,-0.1 0.062 69.4 72.7-114.9 25.2 33.2 73.0 63.6 12 11 A V S >>S- 0 0 22 102,-0.4 4,-2.7 28,-0.2 5,-0.6 0.212 101.6 -18.3-114.0-127.4 31.0 70.7 61.5 13 12 A A H >5S+ 0 0 30 1,-0.2 4,-1.2 2,-0.2 5,-0.1 0.900 138.1 24.6 -55.6 -55.9 27.7 71.1 59.5 14 13 A G H >5S+ 0 0 2 100,-0.2 4,-2.1 2,-0.2 5,-0.2 0.926 126.2 47.1 -73.2 -47.2 26.4 74.4 61.0 15 14 A G H >5S+ 0 0 0 99,-0.4 4,-2.2 1,-0.2 -2,-0.2 0.911 114.1 44.7 -65.4 -46.8 29.7 75.9 62.2 16 15 A A H X5S+ 0 0 11 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.877 113.0 51.3 -66.0 -39.2 31.8 75.3 59.1 17 16 A S H X> + 0 0 5 18,-2.7 3,-1.4 1,-0.2 4,-0.6 -0.640 43.7 173.6 -88.7 79.7 31.3 63.4 57.0 44 43 A N G >4 S+ 0 0 65 -2,-1.5 3,-0.9 1,-0.3 -1,-0.2 0.836 79.1 56.9 -46.9 -41.8 29.0 62.4 59.9 45 44 A C G 34 S+ 0 0 38 1,-0.2 -1,-0.3 -3,-0.2 4,-0.3 0.722 102.5 54.7 -69.6 -23.8 26.6 60.9 57.4 46 45 A G G X> S+ 0 0 0 -3,-1.4 4,-1.6 1,-0.2 3,-0.6 0.591 79.5 96.1 -84.8 -13.8 29.3 58.7 55.9 47 46 A L H S+ 0 0 5 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.877 110.7 52.4 -59.2 -38.2 28.1 53.9 58.9 49 48 A Y H <4>S+ 0 0 0 -3,-0.6 6,-2.1 -4,-0.3 5,-1.9 0.777 106.3 52.1 -70.9 -29.5 29.4 53.3 55.4 50 49 A Y H ><5S+ 0 0 30 -4,-1.6 3,-1.0 -3,-0.3 -1,-0.2 0.934 110.3 49.0 -68.1 -45.5 33.0 53.5 56.5 51 50 A I H 3<5S+ 0 0 0 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.900 111.0 51.2 -54.8 -42.8 32.1 50.8 59.2 52 51 A G T 3<5S- 0 0 3 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.570 114.3-118.0 -73.4 -11.4 30.5 48.7 56.5 53 52 A G T < 5S+ 0 0 34 -3,-1.0 -3,-0.2 -4,-0.5 -2,-0.1 0.560 87.2 114.3 82.2 8.3 33.5 48.9 54.2 54 53 A V S - 0 0 105 869,-0.2 3,-1.6 1,-0.2 4,-0.4 -0.891 60.4-161.8-112.1 107.4 39.3 55.2 52.8 58 57 A R G > S+ 0 0 66 -2,-0.7 3,-1.7 1,-0.3 4,-0.2 0.834 92.3 63.8 -49.2 -37.8 39.0 56.8 56.3 59 58 A Q G > S+ 0 0 110 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.766 87.2 68.7 -65.0 -25.4 40.5 60.0 54.9 60 59 A K G < S+ 0 0 98 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.737 87.5 69.4 -66.2 -18.2 37.5 60.5 52.6 61 60 A L G < S+ 0 0 1 -3,-1.7 -18,-2.7 -4,-0.4 2,-0.9 0.613 79.6 85.8 -73.1 -14.3 35.5 61.2 55.7 62 61 A L B < +F 42 0B 25 -3,-1.7 -20,-0.2 -20,-0.2 3,-0.1 -0.799 54.9 179.5 -91.9 103.8 37.4 64.4 56.2 63 62 A V S S+ 0 0 67 -22,-1.6 2,-0.3 -2,-0.9 -1,-0.2 0.884 75.4 8.9 -72.5 -40.5 35.5 67.0 54.0 64 63 A Q S S- 0 0 44 -23,-0.7 2,-0.3 -24,-0.6 -24,-0.3 -0.969 75.0-136.7-132.0 146.7 37.9 69.8 55.0 65 64 A T > - 0 0 39 -2,-0.3 4,-3.0 -3,-0.1 5,-0.3 -0.788 22.8-122.0 -97.0 152.9 41.2 69.7 56.9 66 65 A V H > S+ 0 0 41 -2,-0.3 4,-2.8 1,-0.2 5,-0.3 0.936 113.6 49.2 -56.2 -50.9 42.0 72.2 59.6 67 66 A E H > S+ 0 0 162 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.945 114.7 43.3 -52.0 -56.3 45.2 73.3 57.7 68 67 A R H > S+ 0 0 97 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.942 117.0 45.7 -59.9 -49.7 43.4 73.7 54.3 69 68 A X H X S+ 0 0 4 -4,-3.0 4,-2.3 2,-0.2 6,-0.4 0.873 110.5 51.2 -67.2 -39.5 40.3 75.5 55.7 70 69 A S H <>S+ 0 0 29 -4,-2.8 5,-1.3 -5,-0.3 4,-0.4 0.916 115.9 43.2 -62.6 -41.5 42.2 77.9 58.0 71 70 A K H ><5S+ 0 0 86 -4,-1.9 3,-0.8 -5,-0.3 -2,-0.2 0.954 114.6 48.1 -67.3 -51.7 44.4 79.0 55.0 72 71 A R H 3<5S+ 0 0 15 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.931 128.5 23.8 -56.3 -48.3 41.6 79.1 52.4 73 72 A F T 3<5S- 0 0 10 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.161 103.1-119.3-108.4 19.0 39.2 81.2 54.6 74 73 A N T < 5 + 0 0 85 -3,-0.8 -43,-0.4 -4,-0.4 2,-0.4 0.903 56.8 166.2 42.5 50.4 41.8 82.8 56.9 75 74 A L < - 0 0 8 -5,-1.3 2,-1.2 -6,-0.4 -1,-0.2 -0.795 44.4-136.0 -99.9 137.3 40.1 81.1 59.9 76 75 A D E -c 32 0A 62 -45,-2.8 -43,-2.5 -2,-0.4 2,-0.5 -0.781 36.5-173.1 -84.6 94.2 41.4 80.8 63.4 77 76 A I E -c 33 0A 21 -2,-1.2 2,-0.6 -45,-0.2 -43,-0.2 -0.837 12.2-171.0-103.6 125.5 40.4 77.2 63.9 78 77 A R E -c 34 0A 43 -45,-3.4 -43,-2.8 -2,-0.5 3,-0.4 -0.852 6.6-178.8-123.2 95.0 40.9 75.6 67.2 79 78 A V + 0 0 38 -2,-0.6 -41,-0.2 1,-0.2 -43,-0.2 -0.328 68.7 34.7 -83.1 170.1 40.4 71.8 67.4 80 79 A L S S+ 0 0 54 -43,-3.3 18,-2.6 1,-0.2 19,-0.6 0.871 94.0 125.8 49.2 39.3 40.6 69.7 70.6 81 80 A S E -G 97 0C 5 -46,-2.6 2,-0.5 -3,-0.4 16,-0.2 -0.974 46.8-159.1-133.0 115.4 39.2 72.8 72.3 82 81 A E E -G 96 0C 72 14,-2.8 14,-3.1 -2,-0.4 2,-0.6 -0.853 13.6-142.1-103.2 125.3 36.1 72.7 74.5 83 82 A V E +G 95 0C 11 -2,-0.5 12,-0.2 12,-0.2 3,-0.1 -0.735 26.0 174.3 -75.0 119.0 33.9 75.7 75.3 84 83 A V E + 0 0 72 10,-2.7 2,-0.3 -2,-0.6 -1,-0.2 0.631 58.4 13.7-105.7 -16.1 33.0 75.0 78.9 85 84 A K E -G 94 0C 103 9,-1.1 9,-3.2 2,-0.0 2,-0.5 -0.964 56.5-144.6-160.9 139.2 31.1 78.2 79.7 86 85 A I E -G 93 0C 5 167,-0.4 2,-0.6 -2,-0.3 7,-0.2 -0.933 8.8-164.0-103.1 133.6 29.6 81.2 78.1 87 86 A N E >> +G 92 0C 25 5,-2.8 5,-1.8 -2,-0.5 4,-1.2 -0.848 14.2 177.6-116.5 88.4 29.8 84.5 80.0 88 87 A K T 45S+ 0 0 49 -2,-0.6 -1,-0.1 1,-0.2 191,-0.1 0.826 73.6 47.5 -75.4 -35.4 27.2 86.5 78.3 89 88 A E T 45S+ 0 0 156 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.779 119.0 43.3 -75.3 -23.4 27.2 89.8 80.2 90 89 A E T 45S- 0 0 119 -3,-0.2 -2,-0.2 2,-0.2 -1,-0.2 0.652 106.3-133.5 -87.8 -19.0 31.1 89.8 79.9 91 90 A K T <5 + 0 0 53 -4,-1.2 17,-2.2 1,-0.3 2,-0.3 0.926 65.5 112.4 56.9 50.0 30.9 88.7 76.2 92 91 A T E < -GH 87 107C 16 -5,-1.8 -5,-2.8 15,-0.3 2,-0.3 -0.961 53.9-146.5-135.1 159.6 33.6 86.0 76.6 93 92 A I E -GH 86 106C 0 13,-2.1 13,-2.9 -2,-0.3 2,-0.5 -0.909 19.1-126.5-117.5 155.0 33.6 82.3 76.5 94 93 A T E -GH 85 105C 25 -9,-3.2 -10,-2.7 -2,-0.3 -9,-1.1 -0.905 28.3-166.2-102.6 127.4 35.8 80.0 78.5 95 94 A I E -GH 83 104C 0 9,-3.4 9,-2.2 -2,-0.5 2,-0.5 -0.918 11.4-154.5-118.1 137.3 37.8 77.5 76.5 96 95 A K E -GH 82 103C 67 -14,-3.1 -14,-2.8 -2,-0.4 2,-0.8 -0.951 13.6-142.5-109.4 119.9 39.7 74.4 77.6 97 96 A N E > -G 81 0C 37 5,-3.3 4,-2.0 -2,-0.5 -16,-0.2 -0.740 14.9-158.3 -72.7 112.7 42.6 73.2 75.4 98 97 A V T 4 S+ 0 0 63 -18,-2.6 -1,-0.2 -2,-0.8 -17,-0.1 0.833 85.6 49.9 -69.2 -31.6 42.0 69.4 75.9 99 98 A T T 4 S+ 0 0 99 -19,-0.6 -1,-0.2 1,-0.2 -18,-0.1 0.969 125.0 23.5 -68.7 -55.6 45.6 68.5 75.0 100 99 A T T 4 S- 0 0 72 2,-0.1 -2,-0.2 1,-0.0 -1,-0.2 0.536 95.0-130.2 -92.6 -10.3 47.5 70.9 77.3 101 100 A N < + 0 0 109 -4,-2.0 2,-0.2 1,-0.3 -3,-0.1 0.510 59.0 142.7 66.4 7.1 44.7 71.4 79.9 102 101 A E - 0 0 111 -5,-0.2 -5,-3.3 -6,-0.1 2,-0.3 -0.561 33.5-162.0 -74.4 140.1 45.1 75.2 79.7 103 102 A T E +H 96 0C 90 -7,-0.2 2,-0.3 -2,-0.2 -7,-0.2 -0.942 15.1 163.9-121.6 150.6 41.9 77.2 79.9 104 103 A Y E -H 95 0C 74 -9,-2.2 -9,-3.4 -2,-0.3 2,-0.4 -0.970 34.7-106.7-158.3 165.2 41.4 80.8 78.8 105 104 A N E -H 94 0C 89 -2,-0.3 2,-0.5 -11,-0.2 -11,-0.2 -0.832 23.9-160.1-102.8 136.9 38.7 83.3 78.1 106 105 A E E -H 93 0C 26 -13,-2.9 -13,-2.1 -2,-0.4 2,-0.1 -0.968 12.4-140.8-121.8 117.3 38.0 84.5 74.5 107 106 A A E -H 92 0C 51 -2,-0.5 2,-0.3 -15,-0.2 -15,-0.3 -0.422 23.2-172.5 -72.2 146.9 36.2 87.8 74.0 108 107 A Y - 0 0 3 -17,-2.2 -102,-0.2 1,-0.1 3,-0.2 -0.983 33.8-164.7-138.1 153.5 33.5 88.0 71.2 109 108 A D S S+ 0 0 76 -104,-3.0 2,-0.4 1,-0.4 -103,-0.2 0.736 95.9 20.1 -94.7 -39.7 31.4 90.5 69.4 110 109 A V E S-b 6 0A 3 -105,-2.0 -103,-2.7 -19,-0.0 2,-0.4 -0.997 71.8-162.4-130.1 133.0 29.1 87.8 68.0 111 110 A L E -bd 7 280A 0 168,-2.7 170,-3.2 -2,-0.4 2,-0.5 -0.975 4.4-166.2-117.0 130.2 28.9 84.2 69.3 112 111 A I E -bd 8 281A 0 -105,-2.9 -103,-3.2 -2,-0.4 2,-0.6 -0.973 5.8-155.5-120.6 121.4 27.4 81.5 67.2 113 112 A L E +bd 9 282A 2 168,-2.9 170,-2.5 -2,-0.5 -103,-0.1 -0.848 30.1 150.1-100.3 117.8 26.4 78.1 68.7 114 113 A S + 0 0 13 -105,-2.7 -99,-0.4 -2,-0.6 -102,-0.4 -0.433 17.0 142.6-136.0 63.5 26.3 75.0 66.5 115 114 A P - 0 0 25 0, 0.0 -105,-0.1 0, 0.0 2,-0.1 0.508 43.5-152.4 -90.4 -4.1 27.1 72.2 69.0 116 115 A G - 0 0 11 167,-0.4 134,-2.8 -3,-0.1 2,-0.3 -0.366 26.8 -56.5 80.1-149.0 24.8 69.6 67.5 117 116 A A E -I 249 0D 6 132,-0.3 169,-0.1 -2,-0.1 168,-0.1 -0.986 39.8-139.2-139.9 143.6 23.1 66.8 69.3 118 117 A K E -I 248 0D 92 130,-2.4 130,-2.5 -2,-0.3 19,-0.0 -0.731 33.5 -94.2-103.5 151.2 24.5 63.9 71.4 119 118 A P E -I 247 0D 28 0, 0.0 2,-0.5 0, 0.0 128,-0.3 -0.354 39.8-113.8 -60.5 142.2 23.2 60.2 71.4 120 119 A I - 0 0 58 126,-2.3 125,-0.5 -2,-0.0 126,-0.1 -0.683 28.7-162.1 -76.5 123.2 20.7 59.3 74.0 121 120 A V - 0 0 87 -2,-0.5 2,-0.1 123,-0.1 14,-0.0 -0.946 13.1-145.1-109.5 110.1 22.2 56.8 76.4 122 121 A P - 0 0 33 0, 0.0 2,-1.7 0, 0.0 5,-0.1 -0.360 20.1-112.5 -76.1 151.8 19.5 55.0 78.3 123 122 A S + 0 0 128 -2,-0.1 -2,-0.0 4,-0.0 0, 0.0 -0.662 52.6 163.2 -82.5 83.0 19.8 53.9 81.9 124 123 A I > - 0 0 18 -2,-1.7 3,-2.0 96,-0.0 4,-0.3 -0.894 45.5-109.7 -99.1 131.1 19.8 50.1 81.2 125 124 A P T 3 S+ 0 0 78 0, 0.0 96,-2.6 0, 0.0 -2,-0.0 -0.442 105.9 21.3 -60.7 132.2 21.1 47.9 84.1 126 125 A G T 3> S+ 0 0 10 94,-0.2 4,-0.6 -2,-0.1 3,-0.3 0.364 85.8 119.3 91.1 -2.5 24.5 46.4 83.1 127 126 A I T <4 S+ 0 0 24 -3,-2.0 3,-0.4 1,-0.2 6,-0.1 0.805 73.1 54.1 -65.6 -31.8 25.2 49.1 80.4 128 127 A E T 4 S+ 0 0 160 -4,-0.3 -1,-0.2 1,-0.2 0, 0.0 0.844 109.9 48.1 -67.5 -35.1 28.3 50.3 82.3 129 128 A E T 4 S+ 0 0 104 -3,-0.3 2,-0.9 92,-0.1 -1,-0.2 0.531 83.2 114.6 -82.0 -9.7 29.6 46.7 82.2 130 129 A A >< - 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