==== 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 3CGB . 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) . 35436.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 627 70.6 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 . 146 16.4 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 . 76 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 10.2 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 . 18 2.0 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 2 3 1 2 0 0 0 1 9 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 2 3 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 X 0 0 128 0, 0.0 26,-3.7 0, 0.0 2,-0.8 0.000 360.0 360.0 360.0 -45.1 67.9 67.8 20.5 2 2 A N E +a 27 0A 47 24,-0.2 104,-3.0 26,-0.1 105,-2.0 -0.860 360.0 179.0 -90.5 107.4 65.8 66.4 17.6 3 3 A Y E -ab 28 107A 14 24,-2.5 26,-2.5 -2,-0.8 2,-0.4 -0.929 9.0-168.4-107.8 127.2 64.2 63.3 19.1 4 4 A V E -ab 29 108A 2 103,-2.4 105,-2.3 -2,-0.5 2,-0.4 -0.964 2.8-170.1-114.1 132.2 61.9 61.3 16.8 5 5 A I E -ab 30 109A 0 24,-2.5 26,-3.0 -2,-0.4 2,-0.6 -0.986 10.9-153.4-122.5 130.0 59.7 58.6 18.4 6 6 A I E S+ab 31 110A 7 103,-2.8 105,-2.6 -2,-0.4 26,-0.2 -0.906 70.6 39.7-105.6 119.3 57.7 56.0 16.3 7 7 A G - 0 0 7 24,-2.8 25,-0.2 -2,-0.6 24,-0.1 0.243 64.1-144.5 107.5 121.6 54.7 54.8 18.3 8 8 A G + 0 0 0 28,-0.2 30,-2.3 4,-0.1 2,-0.1 -0.202 68.6 77.5-112.1 42.8 52.4 56.9 20.4 9 9 A D S >>S- 0 0 33 102,-0.4 4,-2.7 28,-0.2 5,-0.5 -0.169 97.6 -32.8-124.9-139.3 51.5 54.5 23.2 10 10 A A H >5S+ 0 0 28 29,-0.2 4,-1.3 1,-0.2 5,-0.1 0.892 133.0 30.0 -56.0 -56.1 53.0 53.0 26.4 11 11 A A H >5S+ 0 0 8 2,-0.2 4,-1.7 100,-0.2 -1,-0.2 0.907 122.3 48.4 -70.6 -44.4 56.7 52.8 25.5 12 12 A G H >5S+ 0 0 0 99,-0.4 4,-2.1 1,-0.2 -2,-0.2 0.907 116.8 39.6 -65.9 -45.6 56.9 55.8 23.1 13 13 A X H X5S+ 0 0 5 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.771 109.3 59.7 -81.6 -25.6 55.1 58.3 25.3 14 14 A S H X< - 0 0 38 -4,-1.3 3,-0.8 -3,-0.3 -1,-0.2 -0.832 54.2-174.5-141.4 105.9 65.4 68.6 28.5 24 24 A E T 3 S+ 0 0 160 -2,-0.3 -1,-0.1 1,-0.2 -4,-0.0 0.824 87.6 47.0 -65.2 -33.7 64.0 72.1 28.2 25 25 A N T 3 S+ 0 0 123 2,-0.1 -1,-0.2 0, 0.0 -5,-0.1 0.532 83.9 126.3 -86.4 -9.3 65.4 72.6 24.7 26 26 A A < - 0 0 23 -3,-0.8 2,-0.8 -7,-0.2 -24,-0.2 -0.193 50.3-148.5 -66.2 137.1 64.4 69.3 23.1 27 27 A N E -a 2 0A 72 -26,-3.7 -24,-2.5 45,-0.1 2,-0.5 -0.876 22.1-171.1-101.1 103.1 62.4 69.0 19.9 28 28 A V E -a 3 0A 1 -2,-0.8 45,-3.0 43,-0.4 2,-0.5 -0.846 9.1-178.7-102.9 124.0 60.3 65.9 20.2 29 29 A V E -ac 4 73A 10 -26,-2.5 -24,-2.5 -2,-0.5 2,-0.4 -0.991 7.6-165.6-116.7 126.3 58.3 64.6 17.3 30 30 A T E -ac 5 74A 0 43,-1.7 45,-2.7 -2,-0.5 2,-0.6 -0.946 5.2-154.7-113.3 140.1 56.2 61.5 17.8 31 31 A L E +ac 6 75A 1 -26,-3.0 -24,-2.8 -2,-0.4 2,-0.5 -0.938 14.9 176.3-120.3 112.5 54.7 59.5 14.9 32 32 A E - 0 0 36 43,-1.4 46,-2.3 -2,-0.6 45,-0.1 -0.968 23.6-152.5-121.1 125.4 51.6 57.5 15.4 33 33 A K S S+ 0 0 105 -2,-0.5 62,-0.2 44,-0.3 46,-0.2 0.856 81.3 45.2 -61.8 -41.8 49.9 55.5 12.6 34 34 A G S S- 0 0 28 2,-0.2 43,-3.2 43,-0.1 44,-0.3 0.088 92.0-106.4 -88.5-157.9 46.4 55.7 14.2 35 35 A E S S+ 0 0 101 41,-0.2 2,-0.5 42,-0.1 28,-0.2 0.372 89.4 80.6-116.2 -1.0 44.5 58.6 15.8 36 36 A I - 0 0 44 26,-0.1 2,-0.2 27,-0.0 3,-0.2 -0.956 55.9-166.4-119.8 122.2 44.7 57.7 19.4 37 37 A Y + 0 0 4 -2,-0.5 24,-0.3 1,-0.2 -28,-0.2 -0.657 63.3 1.9 -90.5 153.6 47.7 58.2 21.8 38 38 A S S S+ 0 0 15 -30,-2.3 22,-3.2 -2,-0.2 23,-1.1 0.786 78.1 151.2 42.2 72.4 48.3 56.7 25.2 39 39 A Y B -F 59 0B 30 20,-0.3 2,-1.1 -3,-0.2 20,-0.2 -0.894 50.7-107.2-130.9 157.8 45.3 54.4 25.9 40 40 A A > - 0 0 19 18,-2.0 3,-1.4 -2,-0.3 4,-0.4 -0.737 25.8-176.7 -90.7 97.2 45.0 51.2 28.0 41 41 A Q G > S+ 0 0 59 -2,-1.1 3,-1.2 1,-0.2 -1,-0.2 0.800 82.9 69.0 -56.4 -28.4 44.8 48.2 25.6 42 42 A C G 3 S+ 0 0 38 1,-0.3 -1,-0.2 2,-0.1 4,-0.2 0.758 92.7 55.8 -63.5 -28.6 44.3 46.2 28.8 43 43 A G G X> S+ 0 0 0 -3,-1.4 4,-1.6 1,-0.2 3,-1.2 0.601 82.1 92.5 -81.2 -11.3 40.9 47.8 29.5 44 44 A L H <> S+ 0 0 2 -3,-1.2 4,-2.1 -4,-0.4 3,-0.3 0.867 82.4 50.0 -54.8 -47.0 39.5 46.7 26.1 45 45 A P H 3> S+ 0 0 4 0, 0.0 4,-1.2 0, 0.0 -1,-0.3 0.819 112.5 51.1 -61.7 -20.8 38.0 43.4 27.2 46 46 A Y H <4>S+ 0 0 4 -3,-1.2 6,-2.0 -4,-0.2 5,-0.7 0.707 106.3 51.4 -92.7 -24.1 36.3 45.3 30.0 47 47 A V H ><5S+ 0 0 7 -4,-1.6 3,-1.2 -3,-0.3 -1,-0.2 0.920 110.2 51.4 -66.5 -47.8 34.8 47.9 27.8 48 48 A I H 3<5S+ 0 0 3 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.1 0.846 108.3 51.0 -60.3 -36.2 33.4 45.2 25.6 49 49 A S T 3<5S- 0 0 17 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.612 115.2-116.6 -76.9 -13.4 31.8 43.4 28.6 50 50 A G T < 5S+ 0 0 57 -3,-1.2 -3,-0.2 -4,-0.3 -2,-0.1 0.334 85.7 118.2 93.7 -8.1 30.2 46.7 29.7 51 51 A A S - 0 0 40 -3,-0.0 3,-1.4 1,-0.0 4,-0.3 -0.974 61.8 -98.0-162.3 167.4 33.3 53.4 27.0 55 55 A T G > S+ 0 0 17 -2,-0.3 3,-1.5 1,-0.3 4,-0.3 0.717 112.7 75.0 -64.0 -23.6 36.6 53.3 25.3 56 56 A E G > S+ 0 0 142 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.819 86.5 63.6 -58.0 -30.6 37.1 57.0 26.1 57 57 A K G < S+ 0 0 108 -3,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.723 93.1 63.2 -67.4 -23.3 37.8 55.9 29.7 58 58 A L G < S+ 0 0 2 -3,-1.5 -18,-2.0 -4,-0.3 2,-0.5 0.558 75.3 105.8 -81.8 -10.4 40.9 54.1 28.6 59 59 A I B < -F 39 0B 57 -3,-1.3 -20,-0.3 -4,-0.3 3,-0.2 -0.613 44.3-177.3 -78.8 122.9 42.7 57.2 27.3 60 60 A A S S+ 0 0 83 -22,-3.2 2,-0.3 -2,-0.5 -21,-0.2 0.800 70.8 5.6 -89.2 -35.0 45.5 58.2 29.7 61 61 A R S S- 0 0 88 -23,-1.1 -1,-0.3 -24,-0.3 2,-0.1 -0.946 74.7-124.8-155.7 132.6 46.7 61.3 28.0 62 62 A N > - 0 0 84 -2,-0.3 4,-2.5 -3,-0.2 5,-0.2 -0.446 17.9-128.0 -73.0 147.8 45.3 63.3 25.0 63 63 A V H > S+ 0 0 39 1,-0.2 4,-2.6 2,-0.2 11,-0.2 0.872 116.9 57.6 -59.1 -35.0 47.3 64.2 21.9 64 64 A K H > S+ 0 0 131 2,-0.2 4,-2.8 1,-0.2 5,-0.5 0.895 106.4 47.7 -62.1 -39.9 46.0 67.7 22.7 65 65 A T H >>S+ 0 0 47 2,-0.2 5,-1.4 3,-0.2 4,-1.1 0.926 111.1 50.5 -67.1 -44.6 47.6 67.4 26.1 66 66 A F H <5S+ 0 0 3 -4,-2.5 6,-2.4 3,-0.2 4,-0.3 0.905 118.8 39.0 -57.2 -44.6 50.9 66.2 24.6 67 67 A R H X5S+ 0 0 99 -4,-2.6 4,-1.1 4,-0.2 -2,-0.2 0.965 126.1 31.0 -70.4 -56.5 50.9 69.1 22.1 68 68 A D H <5S+ 0 0 112 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.1 0.973 129.2 32.3 -75.2 -54.9 49.6 72.0 24.2 69 69 A K T <5S+ 0 0 149 -4,-1.1 -3,-0.2 -5,-0.5 -1,-0.1 0.923 132.6 27.8 -69.3 -42.1 50.8 71.2 27.7 70 70 A Y T 4> -G 89 0C 44 5,-3.1 5,-2.0 -2,-0.4 4,-0.9 -0.931 10.0-172.8-103.7 108.2 67.5 55.9 6.7 85 85 A T T 45S+ 0 0 24 -2,-0.7 -1,-0.1 3,-0.2 5,-0.0 0.589 81.0 50.2 -83.0 -11.6 70.0 55.4 9.5 86 86 A E T 45S+ 0 0 159 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.884 120.3 33.2 -84.8 -52.3 72.9 57.1 7.7 87 87 A K T 45S- 0 0 148 2,-0.1 -2,-0.2 17,-0.0 18,-0.1 0.634 106.9-131.9 -74.0 -15.9 71.1 60.3 6.7 88 88 A K T <5 + 0 0 51 -4,-0.9 17,-2.2 1,-0.2 2,-0.4 0.971 54.8 144.6 57.7 58.7 69.1 60.0 9.9 89 89 A I E < -GH 84 104C 27 -5,-2.0 -5,-3.1 15,-0.2 2,-0.4 -0.994 40.1-152.8-132.4 132.0 65.8 60.5 8.3 90 90 A V E -GH 83 103C 0 13,-3.0 13,-2.0 -2,-0.4 2,-0.5 -0.897 12.3-152.2-102.5 133.0 62.4 58.9 9.1 91 91 A Y E -GH 82 102C 29 -9,-3.0 -10,-3.1 -2,-0.4 -9,-1.6 -0.935 16.1-179.9-113.3 118.6 59.9 58.6 6.3 92 92 A A E -GH 80 101C 0 9,-2.3 9,-3.0 -2,-0.5 2,-0.5 -0.921 16.3-149.1-120.7 142.4 56.2 58.6 7.2 93 93 A E E -GH 79 100C 53 -14,-3.1 -14,-2.8 -2,-0.4 2,-0.3 -0.919 25.1-119.5-109.9 129.6 53.2 58.3 4.9 94 94 A H E > -G 78 0C 37 5,-3.1 4,-1.3 -2,-0.5 -16,-0.2 -0.555 23.0-139.3 -64.0 131.6 49.9 60.0 5.8 95 95 A T T 4 S+ 0 0 26 -18,-2.1 -1,-0.1 -2,-0.3 -17,-0.1 0.741 94.3 31.3 -74.2 -20.4 47.4 57.1 6.1 96 96 A K T 4 S+ 0 0 108 -19,-0.3 -1,-0.1 3,-0.1 -2,-0.0 0.898 130.1 29.1 -97.8 -62.5 44.6 59.0 4.4 97 97 A T T 4 S- 0 0 80 1,-0.1 -2,-0.1 2,-0.1 3,-0.1 0.581 91.6-137.9 -74.0 -15.0 46.1 61.4 1.8 98 98 A K < + 0 0 122 -4,-1.3 -3,-0.1 1,-0.2 -1,-0.1 0.480 48.3 152.5 63.1 6.9 49.2 59.1 1.3 99 99 A D - 0 0 93 -6,-0.1 -5,-3.1 1,-0.1 2,-0.4 -0.356 40.9-129.3 -61.6 147.3 51.5 62.2 1.2 100 100 A V E -H 93 0C 91 -7,-0.2 2,-0.3 -3,-0.1 -7,-0.2 -0.881 23.3-171.3-108.8 130.8 55.1 61.5 2.4 101 101 A F E -H 92 0C 81 -9,-3.0 -9,-2.3 -2,-0.4 2,-0.4 -0.919 11.7-144.7-121.4 146.4 56.9 63.4 5.0 102 102 A E E -H 91 0C 124 -2,-0.3 2,-0.4 -11,-0.2 -11,-0.2 -0.855 10.8-169.4-108.4 143.9 60.6 63.3 6.2 103 103 A F E -H 90 0C 29 -13,-2.0 -13,-3.0 -2,-0.4 2,-0.3 -0.976 12.5-146.6-135.5 120.0 61.7 63.8 9.7 104 104 A S E -H 89 0C 75 -2,-0.4 2,-0.3 -15,-0.2 -15,-0.2 -0.653 20.9-163.3 -87.2 140.0 65.3 64.3 10.5 105 105 A Y - 0 0 3 -17,-2.2 -102,-0.2 -2,-0.3 3,-0.2 -0.933 35.7-172.8-125.2 149.7 66.6 62.9 13.9 106 106 A D S S+ 0 0 67 -104,-3.0 2,-0.4 1,-0.4 -103,-0.2 0.742 96.6 15.1 -91.5 -46.1 69.5 63.1 16.2 107 107 A R E S-b 3 0A 54 -105,-2.0 -103,-2.4 -19,-0.0 -1,-0.4 -0.998 75.2-162.6-130.5 138.8 68.1 60.3 18.3 108 108 A L E -bd 4 277A 0 168,-2.5 170,-2.8 -2,-0.4 2,-0.4 -0.932 3.4-163.7-120.5 138.5 65.4 57.8 17.2 109 109 A L E -bd 5 278A 0 -105,-2.3 -103,-2.8 -2,-0.4 2,-0.6 -0.990 8.8-153.0-121.0 131.5 63.2 55.5 19.2 110 110 A I E +bd 6 279A 0 168,-2.2 170,-1.5 -2,-0.4 -103,-0.1 -0.916 29.3 155.2-100.9 119.0 61.2 52.6 17.8 111 111 A A + 0 0 11 -105,-2.6 -99,-0.4 -2,-0.6 -102,-0.4 -0.305 20.6 133.5-139.5 48.5 58.2 52.0 20.0 112 112 A T - 0 0 28 1,-0.2 -105,-0.1 135,-0.1 169,-0.1 0.332 45.1-157.8 -95.5 2.5 55.8 50.3 17.5 113 113 A G - 0 0 17 167,-0.4 134,-2.8 133,-0.1 2,-0.3 -0.022 28.6 -61.0 62.1-161.4 54.7 47.3 19.6 114 114 A V E -I 246 0D 6 132,-0.3 169,-0.1 133,-0.1 168,-0.1 -0.744 38.9-139.7-113.9 166.6 53.3 44.1 18.2 115 115 A R E -I 245 0D 89 130,-2.5 130,-2.4 -2,-0.3 2,-0.1 -0.957 28.6-104.2-122.8 146.3 50.2 43.4 16.0 116 116 A P E -I 244 0D 25 0, 0.0 2,-0.4 0, 0.0 128,-0.2 -0.485 40.2-122.5 -65.8 142.7 47.8 40.4 16.4 117 117 A V - 0 0 51 126,-2.6 125,-0.6 -2,-0.1 126,-0.1 -0.762 19.3-163.8 -91.5 128.9 48.4 37.8 13.7 118 118 A X - 0 0 32 -2,-0.4 13,-0.0 123,-0.1 6,-0.0 -0.939 20.9-140.2-106.9 104.7 45.6 36.7 11.3 119 119 A P - 0 0 38 0, 0.0 2,-2.3 0, 0.0 5,-0.0 -0.180 33.3 -92.7 -58.6 161.9 46.7 33.4 9.7 120 120 A E + 0 0 168 3,-0.0 2,-0.4 4,-0.0 3,-0.0 -0.408 68.0 157.6 -79.7 64.5 45.8 33.1 6.0 121 121 A W > - 0 0 46 -2,-2.3 3,-2.3 1,-0.1 4,-0.2 -0.722 51.0-106.9 -92.8 140.2 42.5 31.3 6.4 122 122 A E B 3 S+j 216 0E 115 93,-0.7 95,-2.7 -2,-0.4 -1,-0.1 -0.412 113.0 28.7 -51.3 132.7 39.6 31.2 3.9 123 123 A G T > S+ 0 0 19 93,-0.2 3,-2.3 -2,-0.0 -1,-0.3 0.398 76.4 134.7 90.2 -1.8 37.1 33.6 5.4 124 124 A R T < S+ 0 0 67 -3,-2.3 -2,-0.1 1,-0.3 5,-0.1 0.785 76.1 47.1 -41.8 -39.3 39.6 35.8 7.2 125 125 A D T 3 S+ 0 0 141 -4,-0.2 -1,-0.3 92,-0.1 3,-0.1 0.356 80.2 125.1 -97.3 1.8 37.8 38.8 5.9 126 126 A L S X S- 0 0 29 -3,-2.3 3,-1.9 1,-0.1 96,-0.2 -0.337 73.3 -99.6 -58.9 139.4 34.2 37.9 6.7 127 127 A Q B 3 S+m 222 0F 89 94,-1.7 96,-3.0 1,-0.2 -1,-0.1 -0.428 112.0 35.6 -60.9 132.6 32.3 40.4 8.8 128 128 A G T 3 S+ 0 0 2 1,-0.4 110,-2.8 94,-0.2 2,-0.6 0.305 85.6 115.0 100.2 -6.9 32.2 39.3 12.4 129 129 A V E < -n 238 0G 18 -3,-1.9 -1,-0.4 108,-0.2 2,-0.3 -0.886 52.5-176.0 -91.2 121.4 35.8 37.8 12.2 130 130 A H E -n 239 0G 14 108,-3.0 110,-2.9 -2,-0.6 2,-0.3 -0.923 33.3-161.9-132.8 143.8 37.8 40.0 14.6 131 131 A L - 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