==== 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 05-MAR-08 3CGE . COMPND 2 MOLECULE: PYRIDINE NUCLEOTIDE-DISULFIDE OXIDOREDUCTASE, CLA . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS STR.; . AUTHOR J.R.WALLEN . 888 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36020.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 629 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 90 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 144 16.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 1.1 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 . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 81 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 181 20.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 1.9 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 1 3 2 2 0 0 0 3 7 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 2 6 4 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 4 1 5 4 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 1 A M 0 0 132 0, 0.0 26,-3.7 0, 0.0 2,-0.9 0.000 360.0 360.0 360.0 -40.1 67.1 68.8 20.3 2 2 A N E +a 27 0A 46 24,-0.2 104,-3.1 26,-0.1 105,-2.0 -0.742 360.0 175.4 -90.9 103.4 65.2 66.8 17.6 3 3 A Y E -ab 28 107A 21 24,-2.9 26,-2.7 -2,-0.9 2,-0.4 -0.911 8.0-170.0-105.5 131.1 63.5 63.8 19.1 4 4 A V E -ab 29 108A 2 103,-2.2 105,-2.7 -2,-0.5 2,-0.5 -0.979 0.6-170.7-120.8 133.4 61.2 61.6 17.0 5 5 A I E -ab 30 109A 0 24,-2.5 26,-3.2 -2,-0.4 2,-0.7 -0.990 11.5-152.4-126.1 124.8 59.0 58.9 18.5 6 6 A I E S+ab 31 110A 7 103,-3.0 105,-2.5 -2,-0.5 26,-0.2 -0.881 70.9 36.2 -97.7 115.4 57.1 56.4 16.4 7 7 A G - 0 0 8 24,-2.7 25,-0.2 -2,-0.7 24,-0.1 0.316 64.9-141.5 109.9 122.8 54.0 55.3 18.2 8 8 A G + 0 0 0 28,-0.1 30,-2.1 4,-0.1 2,-0.1 -0.187 69.0 73.7-111.1 40.7 51.7 57.3 20.4 9 9 A D S >>S- 0 0 34 102,-0.4 4,-2.7 28,-0.2 5,-0.5 -0.134 98.6 -29.0-124.3-137.4 50.8 55.0 23.3 10 10 A A H >5S+ 0 0 28 29,-0.2 4,-1.5 1,-0.2 5,-0.2 0.906 133.9 28.7 -55.0 -59.2 52.3 53.4 26.4 11 11 A A H >5S+ 0 0 7 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.941 123.0 50.4 -70.3 -45.8 56.0 53.2 25.5 12 12 A G H >5S+ 0 0 0 99,-0.4 4,-2.0 1,-0.2 -2,-0.2 0.919 116.2 37.7 -58.1 -51.7 56.1 56.2 23.1 13 13 A M H X5S+ 0 0 7 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.768 109.8 60.6 -79.0 -26.2 54.4 58.7 25.3 14 14 A S H X< - 0 0 42 -4,-0.9 3,-0.8 -3,-0.3 -1,-0.2 -0.736 54.3-173.0-152.0 104.2 64.7 69.1 28.5 24 24 A E T 3 S+ 0 0 174 1,-0.2 -1,-0.1 -2,-0.2 -4,-0.1 0.722 89.2 50.0 -64.0 -24.3 63.0 72.6 28.1 25 25 A N T 3 S+ 0 0 125 2,-0.1 -1,-0.2 0, 0.0 -5,-0.1 0.574 82.6 122.3 -95.0 -11.4 64.5 73.0 24.7 26 26 A A < - 0 0 23 -3,-0.8 2,-0.7 -7,-0.2 -24,-0.2 -0.168 53.5-144.9 -60.1 139.9 63.6 69.7 23.1 27 27 A N E -a 2 0A 70 -26,-3.7 -24,-2.9 45,-0.1 2,-0.7 -0.932 22.2-168.2-101.6 107.2 61.6 69.4 19.9 28 28 A V E -a 3 0A 2 -2,-0.7 45,-2.8 43,-0.4 2,-0.5 -0.879 10.1-179.1-104.7 112.8 59.5 66.3 20.3 29 29 A V E -ac 4 73A 10 -26,-2.7 -24,-2.5 -2,-0.7 2,-0.4 -0.948 6.5-168.7-104.3 124.9 57.6 64.9 17.3 30 30 A T E -ac 5 74A 0 43,-1.6 45,-3.0 -2,-0.5 2,-0.6 -0.972 7.4-153.6-113.8 133.7 55.5 61.8 17.9 31 31 A L E -ac 6 75A 1 -26,-3.2 -24,-2.7 -2,-0.4 2,-0.5 -0.912 13.7-179.0-113.9 111.4 54.1 59.9 14.9 32 32 A E - 0 0 34 43,-1.8 46,-2.7 -2,-0.6 45,-0.1 -0.949 21.1-157.0-116.4 127.1 50.9 57.9 15.4 33 33 A K S S+ 0 0 110 -2,-0.5 46,-0.2 44,-0.3 62,-0.2 0.843 80.6 50.1 -65.9 -39.3 49.3 55.9 12.6 34 34 A G S S- 0 0 24 2,-0.2 43,-2.9 44,-0.1 44,-0.3 0.052 90.8-110.2 -87.1-161.6 45.9 56.0 14.3 35 35 A E S S+ 0 0 104 41,-0.2 2,-0.5 42,-0.1 28,-0.2 0.396 89.6 77.5-111.9 -2.8 43.8 58.8 15.7 36 36 A I - 0 0 45 26,-0.1 2,-0.2 27,-0.0 3,-0.2 -0.952 56.8-166.4-124.1 122.9 44.0 58.0 19.4 37 37 A Y + 0 0 5 -2,-0.5 24,-0.3 1,-0.2 -28,-0.2 -0.600 63.5 4.6 -95.7 161.0 46.9 58.6 21.8 38 38 A S S S+ 0 0 16 -30,-2.1 22,-2.6 -2,-0.2 23,-1.3 0.794 80.5 154.2 34.1 75.2 47.6 57.2 25.3 39 39 A Y B -F 59 0B 30 20,-0.3 2,-1.1 -3,-0.2 20,-0.2 -0.921 48.3-110.3-131.0 157.3 44.7 54.8 25.8 40 40 A A > - 0 0 19 18,-2.4 3,-1.6 -2,-0.3 4,-0.3 -0.717 25.5-179.8 -94.8 94.8 44.2 51.7 27.9 41 41 A Q G > S+ 0 0 60 -2,-1.1 3,-1.2 1,-0.3 -1,-0.2 0.779 81.0 70.1 -56.8 -27.9 44.1 48.5 25.7 42 42 A C G 3 S+ 0 0 37 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.715 94.4 53.0 -64.0 -25.5 43.6 46.6 29.0 43 43 A G G X> S+ 0 0 0 -3,-1.6 4,-1.1 1,-0.2 3,-0.6 0.519 81.7 92.8 -89.8 -7.3 40.1 48.0 29.5 44 44 A L H X> S+ 0 0 3 -3,-1.2 4,-2.3 -4,-0.3 3,-0.8 0.898 83.0 51.1 -56.2 -49.4 38.8 47.0 26.0 45 45 A P H 3> S+ 0 0 7 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.835 111.9 50.3 -57.9 -29.3 37.3 43.6 27.1 46 46 A Y H <4>S+ 0 0 6 -3,-0.6 6,-2.1 -4,-0.2 5,-1.0 0.639 107.2 52.5 -86.8 -17.0 35.5 45.5 29.9 47 47 A V H X<5S+ 0 0 6 -4,-1.1 3,-1.0 -3,-0.8 -1,-0.2 0.901 109.8 49.4 -74.2 -46.7 34.1 48.1 27.6 48 48 A I H 3<5S+ 0 0 2 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.1 0.823 108.7 52.9 -63.1 -32.9 32.7 45.4 25.3 49 49 A S T 3<5S- 0 0 16 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.682 115.5-116.2 -74.2 -18.3 31.1 43.6 28.4 50 50 A G T < 5S+ 0 0 60 -3,-1.0 -3,-0.2 -4,-0.3 -2,-0.1 0.439 85.7 117.9 93.8 2.8 29.4 46.9 29.4 51 51 A A S - 0 0 44 -3,-0.1 3,-1.4 1,-0.0 4,-0.1 -0.970 61.2 -95.3-162.3 167.2 32.6 53.6 26.8 55 55 A T G > S+ 0 0 16 -2,-0.3 3,-1.7 1,-0.3 4,-0.2 0.697 112.7 74.8 -64.6 -22.5 36.0 53.6 25.1 56 56 A E G > S+ 0 0 146 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.819 86.5 62.5 -57.7 -33.8 36.3 57.3 25.9 57 57 A K G < S+ 0 0 118 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.577 94.9 63.8 -68.4 -10.5 36.9 56.3 29.6 58 58 A L G < S+ 0 0 2 -3,-1.7 -18,-2.4 -4,-0.1 2,-0.6 0.498 73.7 104.6 -94.7 -6.7 40.1 54.5 28.4 59 59 A I B < -F 39 0B 57 -3,-1.3 -20,-0.3 -20,-0.2 3,-0.2 -0.684 45.5-175.8 -80.5 116.4 41.9 57.6 27.2 60 60 A A S S+ 0 0 86 -22,-2.6 2,-0.3 -2,-0.6 -21,-0.2 0.843 72.6 6.7 -78.2 -37.1 44.6 58.5 29.7 61 61 A R S S- 0 0 87 -23,-1.3 -1,-0.3 -24,-0.3 -24,-0.1 -0.942 75.3-125.9-154.3 125.0 45.8 61.7 28.0 62 62 A N > - 0 0 93 -2,-0.3 4,-2.0 -3,-0.2 3,-0.1 -0.337 19.7-125.8 -67.5 149.4 44.4 63.6 25.0 63 63 A V H > S+ 0 0 42 1,-0.2 4,-2.1 2,-0.2 11,-0.2 0.843 114.9 58.1 -60.5 -33.8 46.5 64.5 22.0 64 64 A K H > S+ 0 0 137 2,-0.2 4,-2.9 1,-0.2 5,-0.4 0.871 104.5 49.9 -64.0 -40.4 45.3 68.1 22.6 65 65 A T H >>S+ 0 0 52 2,-0.2 4,-2.0 1,-0.2 5,-1.1 0.933 109.5 51.7 -60.7 -48.3 46.8 67.9 26.1 66 66 A F H <5S+ 0 0 2 -4,-2.0 6,-2.3 3,-0.2 4,-0.4 0.880 117.8 38.5 -55.9 -42.7 50.1 66.6 24.7 67 67 A R H X5S+ 0 0 95 -4,-2.1 4,-1.1 4,-0.2 -2,-0.2 0.967 124.4 34.0 -73.6 -56.7 50.2 69.5 22.2 68 68 A D H <5S+ 0 0 114 -4,-2.9 -3,-0.2 2,-0.2 -2,-0.2 0.912 128.5 31.1 -71.5 -47.2 48.9 72.5 24.3 69 69 A K T <5S+ 0 0 149 -4,-2.0 -3,-0.2 -5,-0.4 -1,-0.2 0.811 133.2 27.4 -86.3 -32.9 50.2 71.7 27.8 70 70 A Y T 4> -G 89 0C 45 5,-3.2 5,-2.2 -2,-0.4 4,-1.1 -0.921 12.3-177.2-105.0 104.5 66.9 56.4 6.8 85 85 A T T 45S+ 0 0 21 -2,-0.7 -1,-0.1 3,-0.2 5,-0.1 0.657 79.5 53.3 -80.4 -18.4 69.3 55.9 9.6 86 86 A E T 45S+ 0 0 160 1,-0.1 -1,-0.2 -3,-0.1 -2,-0.0 0.912 120.0 31.5 -78.4 -48.2 72.3 57.4 7.7 87 87 A K T 45S- 0 0 142 2,-0.1 -2,-0.2 17,-0.0 -1,-0.1 0.610 107.3-129.0 -80.8 -14.7 70.5 60.6 6.8 88 88 A K T <5 + 0 0 54 -4,-1.1 17,-2.1 1,-0.2 2,-0.4 0.943 58.1 141.9 62.6 53.4 68.5 60.5 10.0 89 89 A I E < -GH 84 104C 27 -5,-2.2 -5,-3.2 15,-0.2 2,-0.5 -0.982 40.6-153.3-128.7 134.5 65.2 61.0 8.3 90 90 A V E -GH 83 103C 0 13,-2.8 13,-1.8 -2,-0.4 2,-0.6 -0.927 12.0-150.0-107.6 129.8 61.8 59.3 9.1 91 91 A Y E -GH 82 102C 22 -9,-3.2 -10,-2.8 -2,-0.5 -9,-1.4 -0.896 16.0-176.6-106.7 118.4 59.3 59.0 6.3 92 92 A A E -GH 80 101C 0 9,-2.8 9,-3.5 -2,-0.6 2,-0.5 -0.940 14.1-151.8-117.8 135.1 55.6 59.1 7.2 93 93 A E E -GH 79 100C 53 -14,-3.6 -14,-2.7 -2,-0.4 2,-0.4 -0.878 24.8-121.1-101.7 129.5 52.7 58.6 4.9 94 94 A H E > -G 78 0C 31 5,-3.3 4,-1.7 -2,-0.5 -16,-0.2 -0.612 20.6-139.4 -69.8 127.8 49.4 60.3 5.8 95 95 A T T 4 S+ 0 0 29 -18,-2.3 -1,-0.1 -2,-0.4 -17,-0.1 0.703 94.4 29.3 -68.5 -21.8 46.9 57.5 6.1 96 96 A K T 4 S+ 0 0 113 -19,-0.3 -1,-0.2 3,-0.1 -2,-0.0 0.862 130.0 32.0-100.4 -56.3 44.0 59.4 4.4 97 97 A T T 4 S- 0 0 79 2,-0.1 -2,-0.2 1,-0.1 3,-0.1 0.640 91.8-138.9 -78.3 -15.8 45.6 61.8 1.9 98 98 A K < + 0 0 120 -4,-1.7 -3,-0.1 1,-0.2 -1,-0.1 0.521 49.0 152.2 64.6 8.7 48.6 59.4 1.3 99 99 A D - 0 0 91 -6,-0.1 -5,-3.3 1,-0.1 2,-0.5 -0.368 42.3-127.5 -64.8 146.6 50.9 62.5 1.3 100 100 A V E -H 93 0C 89 -7,-0.2 2,-0.4 -3,-0.1 -7,-0.2 -0.872 23.8-169.7-108.1 130.0 54.5 61.8 2.4 101 101 A F E -H 92 0C 74 -9,-3.5 -9,-2.8 -2,-0.5 2,-0.4 -0.944 10.8-144.1-123.4 137.6 56.2 63.8 5.2 102 102 A E E -H 91 0C 124 -2,-0.4 2,-0.4 -11,-0.2 -11,-0.2 -0.787 12.5-173.9-102.4 142.5 59.8 63.9 6.2 103 103 A F E -H 90 0C 29 -13,-1.8 -13,-2.8 -2,-0.4 2,-0.3 -0.936 11.6-152.2-138.7 111.1 61.0 64.2 9.8 104 104 A S E -H 89 0C 73 -2,-0.4 2,-0.3 -15,-0.2 -15,-0.2 -0.630 18.7-167.2 -82.4 140.7 64.7 64.6 10.6 105 105 A Y - 0 0 4 -17,-2.1 -102,-0.2 -2,-0.3 3,-0.1 -0.908 34.9-165.4-125.7 153.5 65.9 63.4 14.0 106 106 A D S S+ 0 0 69 -104,-3.1 2,-0.4 1,-0.4 -103,-0.2 0.704 96.9 16.5 -92.3 -41.9 68.9 63.6 16.3 107 107 A R E S-b 3 0A 50 -105,-2.0 -103,-2.2 -19,-0.1 -1,-0.4 -0.998 75.6-158.6-132.8 140.3 67.5 60.7 18.3 108 108 A L E -bd 4 277A 0 168,-2.7 170,-3.2 -2,-0.4 2,-0.5 -0.943 4.4-164.2-120.7 135.0 64.8 58.2 17.3 109 109 A L E -bd 5 278A 0 -105,-2.7 -103,-3.0 -2,-0.4 2,-0.6 -0.982 7.3-156.2-117.3 127.2 62.5 56.0 19.4 110 110 A I E +bd 6 279A 0 168,-2.2 170,-1.9 -2,-0.5 -103,-0.1 -0.903 28.6 153.7 -97.7 117.9 60.6 53.1 17.8 111 111 A A + 0 0 12 -105,-2.5 -99,-0.4 -2,-0.6 -102,-0.4 -0.300 17.6 136.9-139.7 49.4 57.6 52.3 20.0 112 112 A T - 0 0 26 1,-0.2 -105,-0.1 135,-0.2 169,-0.1 0.431 44.0-158.0 -85.9 -3.0 55.3 50.7 17.4 113 113 A G - 0 0 18 167,-0.4 134,-2.6 133,-0.1 2,-0.3 -0.135 28.9 -58.3 63.2-156.3 54.1 47.9 19.6 114 114 A V E -I 246 0D 5 132,-0.3 169,-0.1 133,-0.1 168,-0.1 -0.826 38.9-143.3-119.3 160.6 52.6 44.6 18.2 115 115 A R E -I 245 0D 88 130,-2.8 130,-2.5 -2,-0.3 2,-0.1 -0.935 31.3-100.1-119.1 148.8 49.6 43.9 16.0 116 116 A P E -I 244 0D 23 0, 0.0 2,-0.4 0, 0.0 128,-0.3 -0.406 39.0-119.3 -67.3 145.0 47.2 40.9 16.3 117 117 A V - 0 0 53 126,-2.5 125,-0.5 -2,-0.1 126,-0.1 -0.730 23.0-169.8 -89.9 127.3 47.9 38.0 13.9 118 118 A M - 0 0 29 -2,-0.4 13,-0.0 123,-0.1 6,-0.0 -0.944 19.7-141.8-113.0 105.6 45.2 36.9 11.4 119 119 A P - 0 0 37 0, 0.0 2,-2.0 0, 0.0 5,-0.0 -0.171 32.3 -96.4 -56.8 159.7 46.2 33.7 9.7 120 120 A E + 0 0 164 3,-0.0 2,-0.3 4,-0.0 3,-0.0 -0.329 66.8 155.7 -83.2 57.1 45.4 33.3 6.0 121 121 A W > - 0 0 47 -2,-2.0 3,-1.8 1,-0.1 95,-0.2 -0.595 52.6-104.4 -79.5 142.4 42.1 31.4 6.4 122 122 A E B 3 S+j 216 0E 113 93,-0.7 95,-2.9 -2,-0.3 -1,-0.1 -0.449 113.0 33.6 -53.7 135.1 39.4 31.4 3.9 123 123 A G T > S+ 0 0 19 93,-0.2 3,-2.3 -2,-0.1 -1,-0.2 0.375 75.8 135.7 89.3 -3.9 36.7 33.7 5.3 124 124 A R T < S+ 0 0 70 -3,-1.8 -2,-0.1 1,-0.3 5,-0.1 0.817 74.1 44.6 -31.5 -50.5 39.2 36.1 7.0 125 125 A D T 3 S+ 0 0 144 92,-0.1 -1,-0.3 3,-0.1 2,-0.1 0.204 81.5 129.3 -97.3 9.5 37.4 39.2 5.8 126 126 A L S X S- 0 0 29 -3,-2.3 3,-1.7 1,-0.1 96,-0.2 -0.431 70.3-100.3 -65.2 138.6 33.8 38.1 6.6 127 127 A Q B 3 S+m 222 0F 97 94,-1.8 96,-3.1 1,-0.2 -1,-0.1 -0.384 110.7 34.3 -55.5 131.5 31.8 40.6 8.5 128 128 A G T 3 S+ 0 0 1 1,-0.3 110,-2.4 94,-0.2 2,-0.6 0.371 85.7 115.7 97.8 -4.9 31.7 39.6 12.2 129 129 A V E < -n 238 0G 18 -3,-1.7 2,-0.3 108,-0.2 -1,-0.3 -0.901 50.5-175.3 -95.8 120.5 35.2 38.2 12.2 130 130 A H E -n 239 0G 10 108,-3.1 110,-3.3 -2,-0.6 2,-0.3 -0.912 30.7-160.7-130.5 144.5 37.3 40.3 14.6 131 131 A L - 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