==== 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 3ICT . COMPND 2 MOLECULE: COENZYME A-DISULFIDE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR J.R.WALLEN,A.CLAIBORNE . 1110 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42593.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 805 72.5 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 . 143 12.9 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 . 110 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 254 22.9 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 3 4 1 3 1 0 1 3 7 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 5 8 7 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 3 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 . 5 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 -2 A D 0 0 143 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 164.9 28.6 103.2 55.7 2 -1 A R - 0 0 86 2,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.540 360.0 -24.5 170.3 -97.3 29.5 99.6 55.0 3 0 A W - 0 0 76 -2,-0.1 2,-0.5 2,-0.0 317,-0.0 -0.909 40.1-149.1-153.8 123.0 30.9 97.1 57.5 4 1 A G - 0 0 64 -2,-0.3 27,-0.0 1,-0.1 -2,-0.0 -0.794 36.8-114.5 -86.3 126.5 32.8 97.6 60.8 5 2 A S - 0 0 73 -2,-0.5 2,-0.3 26,-0.1 26,-0.1 -0.278 40.8-178.0 -60.2 142.5 35.1 94.6 61.4 6 3 A R - 0 0 91 2,-0.0 26,-1.7 106,-0.0 2,-0.7 -0.939 32.4-107.8-138.6 165.1 34.3 92.4 64.4 7 4 A K E -a 32 0A 36 -2,-0.3 104,-2.6 24,-0.2 105,-1.8 -0.854 36.2-170.8 -93.3 117.0 35.5 89.3 66.3 8 5 A I E -ab 33 112A 0 24,-3.1 26,-2.8 -2,-0.7 2,-0.5 -0.929 5.6-163.2-114.1 124.1 33.3 86.4 65.6 9 6 A V E -ab 34 113A 0 103,-2.8 105,-3.0 -2,-0.5 2,-0.5 -0.936 3.8-161.7-110.2 127.7 33.6 83.2 67.6 10 7 A V E -ab 35 114A 0 24,-3.6 26,-3.1 -2,-0.5 2,-0.7 -0.924 5.5-154.1-111.2 126.9 32.1 80.0 66.3 11 8 A V E S+ab 36 115A 12 103,-3.5 105,-2.5 -2,-0.5 26,-0.2 -0.874 70.9 30.1-104.5 109.8 31.5 77.0 68.6 12 9 A G - 0 0 10 24,-2.7 25,-0.2 -2,-0.7 24,-0.1 0.177 62.5-148.1 110.3 126.3 31.5 73.8 66.6 13 10 A G + 0 0 0 28,-0.2 30,-2.8 4,-0.2 2,-0.1 -0.074 69.1 72.4-118.1 33.6 33.4 73.1 63.4 14 11 A V S >>S- 0 0 29 102,-0.3 4,-2.9 28,-0.2 5,-0.6 -0.100 103.7 -19.6-119.4-140.8 31.2 70.7 61.4 15 12 A A H >5S+ 0 0 31 1,-0.2 4,-1.4 29,-0.2 5,-0.2 0.850 138.8 24.7 -36.3 -72.1 27.9 71.2 59.6 16 13 A G H >5S+ 0 0 3 2,-0.2 4,-1.7 1,-0.1 -1,-0.2 0.958 127.7 45.6 -63.3 -48.8 26.6 74.4 61.1 17 14 A G H >5S+ 0 0 0 99,-0.3 4,-2.3 1,-0.2 -4,-0.2 0.927 113.0 46.7 -64.0 -51.4 29.9 75.9 62.2 18 15 A A H X5S+ 0 0 11 -4,-2.9 4,-2.1 1,-0.2 5,-0.2 0.895 111.6 51.1 -60.2 -42.7 31.9 75.3 59.1 19 16 A S H X + 0 0 8 18,-2.2 3,-1.3 1,-0.2 4,-0.5 -0.781 37.5 172.1-101.3 89.4 31.4 63.7 57.0 46 43 A N G > S+ 0 0 70 -2,-1.0 3,-0.6 1,-0.3 -1,-0.2 0.749 77.0 66.7 -73.1 -19.8 29.6 62.0 59.9 47 44 A C G 3 S+ 0 0 38 1,-0.2 4,-0.3 2,-0.1 -1,-0.3 0.686 100.8 53.0 -65.8 -19.2 26.8 60.9 57.6 48 45 A G G X> S+ 0 0 0 -3,-1.3 4,-1.6 1,-0.1 3,-0.6 0.665 82.3 92.6 -87.9 -18.6 29.6 58.7 56.0 49 46 A L H <> S+ 0 0 2 -3,-0.6 4,-1.9 -4,-0.5 3,-0.4 0.833 83.6 49.9 -47.4 -50.3 30.6 57.1 59.3 50 47 A P H 3> S+ 0 0 5 0, 0.0 4,-2.3 0, 0.0 -1,-0.3 0.916 110.2 52.4 -57.6 -41.0 28.3 54.0 59.0 51 48 A Y H <4>S+ 0 0 2 -3,-0.6 6,-1.8 -4,-0.3 5,-1.7 0.786 105.7 53.6 -66.3 -30.1 29.6 53.4 55.4 52 49 A Y H ><5S+ 0 0 30 -4,-1.6 3,-0.7 -3,-0.4 -1,-0.2 0.903 109.2 48.8 -69.7 -38.9 33.2 53.5 56.6 53 50 A I H 3<5S+ 0 0 0 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.889 110.4 51.1 -64.6 -40.7 32.4 50.8 59.2 54 51 A G T 3<5S- 0 0 4 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.543 113.8-120.9 -72.9 -8.8 30.7 48.8 56.5 55 52 A G T < 5S+ 0 0 30 -3,-0.7 -3,-0.2 -4,-0.4 -2,-0.1 0.571 83.2 119.9 78.5 7.6 33.8 49.1 54.3 56 53 A V S - 0 0 98 1,-0.2 3,-1.4 868,-0.1 4,-0.3 -0.912 59.4-161.9-107.6 114.7 39.7 55.3 52.9 60 57 A R G > S+ 0 0 66 -2,-0.6 3,-1.8 1,-0.3 4,-0.4 0.848 92.7 64.9 -56.0 -37.4 39.3 57.0 56.4 61 58 A Q G > S+ 0 0 93 1,-0.3 3,-0.8 2,-0.2 -1,-0.3 0.702 88.5 70.0 -62.9 -18.1 40.9 60.1 54.9 62 59 A K G < S+ 0 0 90 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.732 89.0 60.7 -72.7 -21.9 37.9 60.3 52.6 63 60 A L G < S+ 0 0 2 -3,-1.8 -18,-2.2 -4,-0.3 2,-1.1 0.627 87.8 82.0 -76.9 -15.3 35.7 61.3 55.6 64 61 A L B < +F 44 0B 19 -3,-0.8 -20,-0.2 -4,-0.4 -1,-0.1 -0.757 55.6 172.6 -94.6 89.5 37.9 64.3 56.1 65 62 A V S S+ 0 0 79 -2,-1.1 2,-0.4 -22,-1.0 -1,-0.2 0.885 70.6 19.9 -65.3 -42.4 36.4 66.7 53.6 66 63 A Q S S- 0 0 34 -23,-0.6 -24,-0.3 -24,-0.4 2,-0.3 -0.985 74.3-142.2-131.2 138.0 38.5 69.7 54.8 67 64 A T > - 0 0 45 -2,-0.4 4,-2.7 1,-0.1 5,-0.3 -0.681 22.8-121.3 -94.6 156.1 41.7 69.7 56.8 68 65 A V H > S+ 0 0 44 -2,-0.3 4,-3.0 2,-0.2 5,-0.3 0.956 112.9 47.9 -57.1 -54.0 42.5 72.3 59.5 69 66 A E H > S+ 0 0 162 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.921 115.6 43.4 -53.2 -53.7 45.6 73.4 57.8 70 67 A R H > S+ 0 0 94 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.949 117.9 44.1 -59.9 -52.5 44.0 73.8 54.3 71 68 A X H X S+ 0 0 6 -4,-2.7 4,-2.5 2,-0.2 6,-0.2 0.878 111.2 51.4 -65.6 -39.3 40.8 75.5 55.6 72 69 A S H X>S+ 0 0 32 -4,-3.0 5,-1.7 -5,-0.3 4,-0.6 0.908 114.8 45.3 -67.1 -38.9 42.5 77.9 57.9 73 70 A K H <5S+ 0 0 98 -4,-1.8 3,-0.3 -5,-0.3 -2,-0.2 0.907 113.9 47.4 -63.2 -50.9 44.8 79.0 55.1 74 71 A R H <5S+ 0 0 14 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.886 128.0 26.4 -61.2 -41.4 42.1 79.3 52.4 75 72 A F H <5S- 0 0 13 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.291 101.6-123.1-109.5 11.8 39.7 81.2 54.7 76 73 A N T <5 + 0 0 83 -4,-0.6 -43,-0.4 -3,-0.3 2,-0.4 0.949 56.8 161.7 47.8 52.1 42.3 82.9 57.0 77 74 A L < - 0 0 11 -5,-1.7 2,-1.1 -6,-0.2 -1,-0.2 -0.844 47.3-133.8-109.6 144.7 40.5 81.3 60.0 78 75 A D E -c 34 0A 65 -45,-2.2 -43,-2.5 -2,-0.4 2,-0.6 -0.832 34.2-173.0 -95.2 95.2 41.8 80.7 63.5 79 76 A I E -c 35 0A 20 -2,-1.1 2,-0.7 -45,-0.2 -43,-0.2 -0.844 10.3-170.0-100.3 123.1 40.7 77.1 63.9 80 77 A R E -c 36 0A 45 -45,-3.4 -43,-2.5 -2,-0.6 3,-0.5 -0.829 8.8-178.6-118.0 89.8 41.2 75.7 67.4 81 78 A V + 0 0 36 -2,-0.7 -41,-0.2 1,-0.2 -43,-0.2 -0.352 68.5 34.3 -77.0 166.2 40.6 71.9 67.4 82 79 A L S S+ 0 0 50 -43,-2.6 18,-3.0 -45,-0.2 19,-0.6 0.843 93.7 125.6 54.1 33.4 40.8 69.9 70.6 83 80 A S E -G 99 0C 5 -46,-2.7 2,-0.5 -3,-0.5 16,-0.2 -0.987 46.0-159.7-127.7 122.4 39.4 73.0 72.3 84 81 A E E -G 98 0C 66 14,-2.9 14,-3.5 -2,-0.5 2,-0.7 -0.900 13.1-141.9-110.9 128.3 36.4 72.8 74.4 85 82 A V E +G 97 0C 10 -2,-0.5 12,-0.2 12,-0.2 3,-0.1 -0.759 25.7 171.7 -81.2 119.9 34.2 75.7 75.4 86 83 A V E + 0 0 70 10,-2.1 2,-0.3 -2,-0.7 -1,-0.2 0.631 59.5 18.3-107.7 -16.7 33.2 75.1 79.0 87 84 A K E -G 96 0C 99 9,-1.0 9,-2.7 2,-0.0 2,-0.5 -0.969 55.7-147.0-158.2 139.5 31.5 78.3 79.9 88 85 A I E -G 95 0C 6 167,-0.3 2,-0.9 -2,-0.3 7,-0.2 -0.944 8.1-163.5-107.1 123.7 29.9 81.4 78.2 89 86 A N E >> +G 94 0C 22 5,-3.1 5,-1.8 -2,-0.5 4,-1.3 -0.803 14.3 178.7-103.6 86.1 30.2 84.6 80.2 90 87 A K T 45S+ 0 0 52 -2,-0.9 -1,-0.2 1,-0.2 191,-0.1 0.790 74.9 44.8 -73.4 -27.1 27.5 86.5 78.4 91 88 A E T 45S+ 0 0 152 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.829 118.9 42.9 -81.0 -34.2 27.8 89.8 80.3 92 89 A E T 45S- 0 0 118 2,-0.2 -2,-0.2 17,-0.0 -1,-0.2 0.641 107.5-134.1 -76.8 -17.1 31.6 89.9 80.2 93 90 A K T <5 + 0 0 47 -4,-1.3 17,-2.1 1,-0.3 2,-0.3 0.935 65.1 113.7 52.4 51.8 31.2 88.8 76.5 94 91 A T E < -GH 89 109C 14 -5,-1.8 -5,-3.1 15,-0.2 2,-0.3 -0.944 53.2-147.7-136.8 162.0 33.9 86.1 76.8 95 92 A I E -GH 88 108C 0 13,-1.7 13,-2.9 -2,-0.3 2,-0.5 -0.941 18.0-127.7-123.4 153.4 34.0 82.3 76.7 96 93 A T E -GH 87 107C 24 -9,-2.7 -10,-2.1 -2,-0.3 -9,-1.0 -0.887 27.0-166.5-101.3 129.5 36.2 80.0 78.6 97 94 A I E -GH 85 106C 0 9,-3.2 9,-2.0 -2,-0.5 2,-0.6 -0.945 11.3-153.1-119.9 135.8 38.0 77.5 76.5 98 95 A K E -GH 84 105C 72 -14,-3.5 -14,-2.9 -2,-0.4 2,-0.8 -0.944 13.2-142.9-107.0 114.7 39.9 74.4 77.6 99 96 A N E > -G 83 0C 33 5,-3.0 4,-1.3 -2,-0.6 -16,-0.2 -0.723 13.6-156.9 -69.2 112.0 42.8 73.3 75.3 100 97 A V T 4 S+ 0 0 61 -18,-3.0 -1,-0.2 -2,-0.8 -17,-0.1 0.794 84.9 53.3 -69.2 -28.8 42.3 69.5 75.7 101 98 A T T 4 S+ 0 0 93 -19,-0.6 -1,-0.2 1,-0.2 -18,-0.1 0.999 122.5 22.3 -64.8 -68.9 45.9 68.8 74.7 102 99 A T T 4 S- 0 0 74 2,-0.1 -2,-0.2 1,-0.1 -1,-0.2 0.401 96.7-126.9 -87.2 1.3 47.8 71.0 77.1 103 100 A N < + 0 0 111 -4,-1.3 2,-0.2 1,-0.2 -3,-0.1 0.481 61.4 143.2 63.7 4.0 45.1 71.3 79.8 104 101 A E - 0 0 102 -5,-0.2 -5,-3.0 -6,-0.1 2,-0.4 -0.523 33.9-160.5 -75.9 137.2 45.4 75.1 79.6 105 102 A T E +H 98 0C 91 -7,-0.2 2,-0.3 -2,-0.2 -7,-0.2 -0.923 15.8 164.4-116.9 149.6 42.3 77.2 79.9 106 103 A Y E -H 97 0C 67 -9,-2.0 -9,-3.2 -2,-0.4 2,-0.4 -0.955 34.1-109.9-155.0 163.8 41.8 80.8 78.8 107 104 A N E -H 96 0C 89 -2,-0.3 2,-0.5 -11,-0.2 -11,-0.2 -0.841 23.8-156.9-103.0 140.5 39.0 83.3 78.1 108 105 A E E -H 95 0C 24 -13,-2.9 -13,-1.7 -2,-0.4 2,-0.2 -0.974 11.1-140.0-121.4 120.3 38.2 84.5 74.6 109 106 A A E -H 94 0C 51 -2,-0.5 2,-0.3 -15,-0.2 -15,-0.2 -0.500 24.4-173.6 -73.5 144.0 36.5 87.8 74.0 110 107 A Y - 0 0 4 -17,-2.1 -102,-0.2 -2,-0.2 3,-0.2 -0.972 33.2-165.3-134.1 155.8 33.9 87.9 71.3 111 108 A D S S+ 0 0 78 -104,-2.6 2,-0.4 1,-0.4 -103,-0.2 0.702 94.1 18.8 -96.3 -35.5 31.7 90.6 69.6 112 109 A V E S-b 8 0A 2 -105,-1.8 -103,-2.8 -19,-0.0 2,-0.5 -1.000 71.9-159.2-134.9 134.0 29.4 87.9 68.2 113 110 A L E -bd 9 282A 0 168,-2.6 170,-3.4 -2,-0.4 2,-0.6 -0.967 2.7-164.6-117.0 130.2 29.1 84.3 69.4 114 111 A I E -bd 10 283A 0 -105,-3.0 -103,-3.5 -2,-0.5 2,-0.7 -0.941 5.6-158.7-118.3 117.6 27.7 81.5 67.2 115 112 A L E +bd 11 284A 2 168,-3.0 170,-2.3 -2,-0.6 -103,-0.1 -0.833 27.1 154.5 -97.8 118.7 26.7 78.3 68.8 116 113 A S + 0 0 15 -105,-2.5 -99,-0.3 -2,-0.7 -102,-0.3 -0.435 16.2 147.1-134.3 62.2 26.5 75.2 66.7 117 114 A P - 0 0 28 0, 0.0 169,-0.1 0, 0.0 -105,-0.1 0.543 39.1-154.5 -82.9 -9.4 27.1 72.4 69.3 118 115 A G - 0 0 14 167,-0.4 134,-3.2 -3,-0.1 2,-0.4 -0.303 25.3 -53.3 80.4-158.5 24.9 69.7 67.7 119 116 A A E -I 251 0D 9 132,-0.3 169,-0.1 133,-0.1 168,-0.1 -0.976 42.3-145.3-125.9 140.4 23.0 66.8 69.2 120 117 A K E -I 250 0D 87 130,-3.0 130,-2.5 -2,-0.4 2,-0.1 -0.769 30.8 -95.7-105.3 151.6 24.4 64.0 71.4 121 118 A P E -I 249 0D 32 0, 0.0 2,-0.5 0, 0.0 128,-0.3 -0.401 36.7-118.9 -61.7 133.4 23.4 60.3 71.5 122 119 A I - 0 0 61 126,-2.6 125,-0.5 -2,-0.1 126,-0.0 -0.651 27.9-163.9 -71.3 122.6 20.8 59.4 74.1 123 120 A V - 0 0 85 -2,-0.5 2,-0.1 123,-0.1 14,-0.0 -0.960 13.7-141.8-110.0 115.7 22.4 56.8 76.4 124 121 A P - 0 0 34 0, 0.0 2,-1.8 0, 0.0 5,-0.1 -0.383 17.8-115.3 -78.8 150.6 19.7 55.0 78.5 125 122 A S + 0 0 120 -2,-0.1 -2,-0.0 4,-0.0 0, 0.0 -0.516 53.1 160.0 -82.1 69.9 20.1 54.0 82.1 126 123 A I > - 0 0 21 -2,-1.8 3,-1.7 1,-0.0 4,-0.3 -0.763 47.8-108.4 -87.1 134.4 19.9 50.2 81.4 127 124 A P T 3 S+ 0 0 82 0, 0.0 96,-2.5 0, 0.0 -1,-0.0 -0.514 105.4 25.1 -67.6 129.6 21.3 48.0 84.2 128 125 A G T 3 S+ 0 0 9 -2,-0.3 4,-0.4 94,-0.2 3,-0.2 0.280 86.1 113.8 100.8 -6.8 24.6 46.5 83.1 129 126 A I S < S+ 0 0 22 -3,-1.7 3,-0.4 1,-0.2 6,-0.1 0.794 73.1 55.8 -65.9 -31.6 25.4 49.2 80.6 130 127 A E S S+ 0 0 144 -4,-0.3 -1,-0.2 1,-0.2 0, 0.0 0.861 112.0 42.4 -67.7 -38.3 28.4 50.4 82.6 131 128 A E S S+ 0 0 112 -3,-0.2 2,-0.7 92,-0.1 -1,-0.2 0.408 86.0 116.6 -88.8 -1.4 30.0 46.9 82.5 132 129 A A > - 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