==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 20-AUG-09 2KN9 . COMPND 2 MOLECULE: RUBREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR G.W.BUCHKO,S.N.HEWITT,A.J.NAPULI,W.C.VAN VOORHIS,SEATTLE STR . 81 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6731.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 39 48.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 13.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 14 17.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.2 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 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 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 0 1 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 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 0 224 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 123.3 5.9 1.2 -8.8 2 2 A A + 0 0 83 1,-0.1 0, 0.0 2,-0.0 0, 0.0 -0.486 360.0 165.1 -72.3 133.2 9.5 0.6 -7.9 3 3 A H + 0 0 157 -2,-0.2 -1,-0.1 2,-0.0 2,-0.1 0.150 32.3 128.8-131.2 14.7 11.9 3.6 -8.2 4 4 A H - 0 0 142 1,-0.0 2,-0.3 2,-0.0 -2,-0.0 -0.453 35.1-173.9 -72.0 144.2 14.8 2.2 -6.2 5 5 A H - 0 0 161 -2,-0.1 2,-0.4 2,-0.0 -2,-0.0 -0.982 17.5-139.2-139.4 151.6 18.2 2.4 -7.8 6 6 A H - 0 0 173 -2,-0.3 2,-0.3 0, 0.0 -2,-0.0 -0.862 15.6-144.5-107.9 145.8 21.7 1.2 -7.1 7 7 A H - 0 0 174 -2,-0.4 2,-0.3 2,-0.0 -2,-0.0 -0.831 24.4-107.5-107.6 149.6 24.9 3.2 -7.7 8 8 A H - 0 0 189 -2,-0.3 3,-0.1 1,-0.1 -1,-0.0 -0.583 18.9-145.6 -75.5 133.4 28.2 1.8 -8.8 9 9 A M - 0 0 181 -2,-0.3 2,-0.4 1,-0.3 -1,-0.1 0.660 36.1-140.7 -77.0 -15.6 30.8 1.8 -6.0 10 10 A G - 0 0 59 2,-0.1 2,-0.5 0, 0.0 -1,-0.3 -0.767 48.0 -11.1 100.6-136.8 33.5 2.5 -8.4 11 11 A T - 0 0 137 -2,-0.4 2,-0.7 -3,-0.1 -3,-0.0 -0.924 47.9-166.1-112.5 123.4 37.0 1.0 -8.2 12 12 A L - 0 0 151 -2,-0.5 2,-1.4 3,-0.0 3,-0.1 -0.938 20.8-140.3-104.3 112.5 38.3 -0.9 -5.3 13 13 A E + 0 0 178 -2,-0.7 -2,-0.0 1,-0.2 0, 0.0 -0.591 36.0 160.5 -76.7 94.1 42.1 -1.3 -5.6 14 14 A A + 0 0 85 -2,-1.4 -1,-0.2 1,-0.1 -3,-0.0 0.516 59.4 72.8 -93.0 -7.5 42.6 -4.8 -4.4 15 15 A Q + 0 0 137 -3,-0.1 -1,-0.1 2,-0.1 -2,-0.1 0.998 54.0 173.7 -70.0 -73.1 46.0 -5.2 -6.1 16 16 A T - 0 0 129 1,-0.2 2,-0.3 0, 0.0 -1,-0.0 0.934 23.0-176.6 59.5 47.6 48.4 -3.1 -4.0 17 17 A Q + 0 0 161 2,-0.0 -1,-0.2 1,-0.0 -2,-0.1 -0.579 24.7 122.4 -80.4 136.2 51.3 -4.4 -6.1 18 18 A G - 0 0 63 -2,-0.3 2,-0.4 2,-0.0 -1,-0.0 -0.144 39.3-155.4 166.2 91.0 54.7 -3.3 -5.1 19 19 A P - 0 0 24 0, 0.0 2,-1.1 0, 0.0 22,-0.1 -0.639 30.4-117.0 -78.1 130.4 57.7 -5.5 -4.1 20 20 A G - 0 0 68 -2,-0.4 2,-1.9 20,-0.2 3,-0.4 -0.550 25.6-159.9 -70.0 99.7 60.3 -3.8 -1.9 21 21 A S + 0 0 51 -2,-1.1 -1,-0.1 1,-0.2 3,-0.0 -0.554 40.2 139.7 -83.3 75.7 63.4 -3.8 -4.1 22 22 A M S S+ 0 0 193 -2,-1.9 2,-0.3 18,-0.1 -1,-0.2 0.723 70.9 42.6 -87.1 -26.8 66.0 -3.4 -1.3 23 23 A N S S- 0 0 94 -3,-0.4 2,-1.5 17,-0.0 17,-0.1 -0.853 106.3 -93.7-114.3 155.0 68.3 -5.9 -3.0 24 24 A D + 0 0 110 -2,-0.3 2,-0.2 -3,-0.0 -3,-0.0 -0.531 58.7 167.5 -73.2 90.9 68.9 -6.0 -6.8 25 25 A Y - 0 0 46 -2,-1.5 53,-0.3 28,-0.0 2,-0.2 -0.639 24.2-130.4 -99.0 163.3 66.4 -8.6 -7.9 26 26 A K - 0 0 31 -2,-0.2 13,-2.6 51,-0.1 2,-0.4 -0.681 6.7-126.4-112.3 165.7 65.4 -9.3 -11.5 27 27 A L E -AB 38 76A 21 49,-2.6 49,-3.6 -2,-0.2 2,-0.5 -0.882 16.0-162.4-106.8 143.3 62.2 -9.6 -13.4 28 28 A F E -AB 37 75A 12 9,-3.2 9,-3.4 -2,-0.4 2,-0.5 -0.952 8.5-169.8-129.2 113.1 61.4 -12.6 -15.5 29 29 A R E -AB 36 74A 77 45,-2.0 45,-2.3 -2,-0.5 7,-0.3 -0.885 22.0-126.4-110.4 126.8 58.7 -12.2 -18.1 30 30 A C E > - B 0 73A 1 5,-3.0 4,-0.8 -2,-0.5 3,-0.3 -0.513 11.0-154.8 -68.6 132.3 57.1 -15.1 -20.1 31 31 A I T 4 S+ 0 0 101 41,-3.5 -1,-0.1 -2,-0.2 42,-0.1 0.539 88.9 64.5 -86.8 -7.8 57.3 -14.5 -23.8 32 32 A Q T 4 S- 0 0 122 40,-0.5 -1,-0.2 3,-0.1 41,-0.1 0.723 130.8 -8.2 -86.0 -23.3 54.4 -16.8 -24.5 33 33 A C T 4 S- 0 0 64 -3,-0.3 -2,-0.2 2,-0.1 -4,-0.0 0.540 94.8-100.9-142.1 -40.9 51.9 -14.6 -22.6 34 34 A G < + 0 0 33 -4,-0.8 2,-0.5 1,-0.2 -3,-0.1 0.538 54.4 164.7 116.4 13.0 53.5 -11.8 -20.7 35 35 A F - 0 0 33 -5,-0.1 -5,-3.0 -6,-0.1 2,-0.6 -0.521 24.7-153.4 -62.9 113.8 53.5 -13.2 -17.2 36 36 A E E -A 29 0A 115 -2,-0.5 2,-0.5 -7,-0.3 -7,-0.3 -0.845 8.5-164.8 -99.9 117.1 56.0 -11.1 -15.3 37 37 A Y E -A 28 0A 2 -9,-3.4 -9,-3.2 -2,-0.6 2,-0.5 -0.862 4.4-156.9-100.7 131.4 57.7 -12.6 -12.3 38 38 A D E >> -A 27 0A 7 -2,-0.5 4,-3.1 4,-0.3 3,-0.8 -0.940 10.6-149.7-106.7 124.9 59.5 -10.5 -9.8 39 39 A E T 34 S+ 0 0 6 -13,-2.6 12,-2.5 -2,-0.5 13,-0.3 0.789 101.3 50.0 -63.5 -26.2 62.3 -12.2 -7.8 40 40 A A T 34 S+ 0 0 16 -14,-0.3 -1,-0.3 10,-0.2 -20,-0.2 0.662 115.0 43.8 -85.7 -17.5 61.6 -9.9 -4.8 41 41 A L T <4 S- 0 0 94 -3,-0.8 9,-0.2 -22,-0.1 -2,-0.2 0.849 91.1-173.2 -91.2 -43.2 57.9 -10.6 -5.0 42 42 A G < - 0 0 1 -4,-3.1 -4,-0.3 7,-0.1 7,-0.2 -0.280 32.4 -91.3 78.4-168.6 58.0 -14.4 -5.5 43 43 A W B >>> +C 48 0B 74 5,-2.2 5,-2.0 -4,-0.1 4,-1.6 -0.653 37.4 176.8-147.7 85.3 55.1 -16.6 -6.2 44 44 A P T 345S+ 0 0 95 0, 0.0 5,-0.1 0, 0.0 -1,-0.1 0.670 75.8 72.3 -68.7 -17.7 53.5 -18.0 -3.0 45 45 A E T 345S+ 0 0 155 1,-0.2 -2,-0.0 3,-0.1 0, 0.0 0.841 111.2 29.5 -64.6 -34.1 50.8 -19.7 -5.0 46 46 A D T <45S- 0 0 89 -3,-1.4 -1,-0.2 2,-0.1 3,-0.1 0.684 124.3 -99.4 -96.4 -22.6 53.4 -22.2 -6.2 47 47 A G T <5S+ 0 0 57 -4,-1.6 2,-0.6 1,-0.3 -2,-0.1 0.339 74.1 144.1 116.1 -2.0 55.5 -22.0 -3.1 48 48 A I B < -C 43 0B 12 -5,-2.0 -5,-2.2 1,-0.0 -1,-0.3 -0.596 43.1-141.3 -72.7 114.4 58.1 -19.6 -4.5 49 49 A A > - 0 0 57 -2,-0.6 3,-2.3 -7,-0.2 2,-0.3 -0.435 24.6 -92.4 -81.3 151.0 59.1 -17.4 -1.6 50 50 A A T 3 S+ 0 0 71 1,-0.3 -10,-0.2 -9,-0.2 -9,-0.1 -0.458 118.0 31.4 -60.4 119.2 59.8 -13.7 -1.9 51 51 A G T 3 S+ 0 0 26 -12,-2.5 2,-0.4 1,-0.4 -1,-0.3 0.356 83.0 139.7 108.1 -3.8 63.5 -13.4 -2.5 52 52 A T < - 0 0 19 -3,-2.3 -1,-0.4 -13,-0.3 -10,-0.1 -0.625 46.4-137.3 -73.1 125.0 63.8 -16.7 -4.3 53 53 A R >> - 0 0 83 -2,-0.4 4,-1.4 1,-0.1 3,-1.2 -0.460 20.7-112.2 -81.5 156.9 66.3 -16.4 -7.2 54 54 A W T 34 S+ 0 0 33 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.768 119.8 58.6 -56.9 -27.6 65.6 -17.9 -10.7 55 55 A D T 34 S+ 0 0 157 1,-0.2 -1,-0.3 4,-0.0 4,-0.1 0.796 104.8 48.4 -71.8 -31.1 68.5 -20.2 -9.9 56 56 A D T <4 S+ 0 0 118 -3,-1.2 -2,-0.2 2,-0.1 -1,-0.2 0.710 91.1 96.9 -83.1 -21.6 66.8 -21.6 -6.8 57 57 A I S < S- 0 0 3 -4,-1.4 4,-0.1 1,-0.1 -9,-0.0 -0.560 90.2-103.5 -71.1 124.1 63.6 -22.0 -8.8 58 58 A P > - 0 0 72 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 -0.094 16.2-130.7 -51.4 141.7 63.3 -25.7 -10.0 59 59 A D T 3 S+ 0 0 131 1,-0.3 11,-0.4 -4,-0.1 -2,-0.1 0.793 110.5 58.1 -64.4 -27.0 64.2 -26.4 -13.7 60 60 A D T 3 S+ 0 0 151 9,-0.1 -1,-0.3 10,-0.1 2,-0.3 0.413 82.5 115.8 -83.3 1.5 60.9 -28.4 -13.8 61 61 A W < - 0 0 14 -3,-1.8 9,-0.3 -4,-0.1 2,-0.3 -0.549 49.4-164.1 -75.0 135.1 59.0 -25.3 -12.8 62 62 A S - 0 0 56 -2,-0.3 7,-0.2 7,-0.1 6,-0.1 -0.813 35.5 -82.6-118.1 157.5 56.6 -24.0 -15.4 63 63 A C >> - 0 0 0 5,-3.3 4,-3.5 -2,-0.3 3,-0.9 -0.456 36.7-145.8 -56.3 114.1 54.8 -20.6 -15.8 64 64 A P T 34 S+ 0 0 60 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.661 95.5 60.5 -60.5 -14.0 51.8 -21.0 -13.6 65 65 A D T 34 S- 0 0 101 3,-0.1 -2,-0.1 1,-0.0 -3,-0.0 0.860 132.9 -9.8 -82.6 -37.8 49.8 -19.0 -16.1 66 66 A C T <4 S- 0 0 72 -3,-0.9 -1,-0.0 2,-0.1 -3,-0.0 0.468 91.4-104.9-141.7 -11.1 50.2 -21.2 -19.1 67 67 A G < + 0 0 49 -4,-3.5 2,-0.0 1,-0.2 0, 0.0 0.648 63.0 158.1 86.6 15.5 52.7 -24.0 -18.3 68 68 A A - 0 0 12 -5,-0.3 -5,-3.3 1,-0.1 -1,-0.2 -0.351 41.3-107.9 -68.6 156.1 55.5 -22.4 -20.4 69 69 A A > - 0 0 44 -7,-0.2 3,-1.6 1,-0.1 -7,-0.1 -0.218 26.1-103.1 -83.8 172.5 59.1 -23.4 -19.6 70 70 A K G > S+ 0 0 31 -11,-0.4 3,-2.0 -9,-0.3 -1,-0.1 0.851 122.5 62.2 -63.2 -32.4 61.8 -21.4 -17.9 71 71 A S G 3 S+ 0 0 109 1,-0.3 -1,-0.3 -41,-0.0 -3,-0.0 0.556 92.3 67.0 -70.8 -6.3 63.3 -20.9 -21.3 72 72 A D G < S+ 0 0 35 -3,-1.6 -41,-3.5 2,-0.0 -40,-0.5 0.307 89.0 88.7 -91.9 5.7 60.1 -19.1 -22.2 73 73 A F E < -B 30 0A 22 -3,-2.0 2,-0.4 -43,-0.3 -43,-0.3 -0.808 65.4-149.0-105.4 148.3 61.1 -16.4 -19.7 74 74 A E E -B 29 0A 69 -45,-2.3 -45,-2.0 -2,-0.3 2,-0.8 -0.890 21.2-118.5-112.8 146.1 63.1 -13.2 -20.4 75 75 A M E -B 28 0A 132 -2,-0.4 2,-0.5 -47,-0.2 -47,-0.2 -0.749 32.1-165.0 -87.3 109.6 65.4 -11.5 -17.9 76 76 A V E -B 27 0A 25 -49,-3.6 -49,-2.6 -2,-0.8 2,-0.1 -0.845 14.4-132.8-100.4 125.2 64.0 -8.0 -17.4 77 77 A E - 0 0 161 -2,-0.5 2,-0.7 -51,-0.2 -51,-0.1 -0.470 24.1-118.9 -72.0 147.8 66.2 -5.4 -15.7 78 78 A V - 0 0 33 -53,-0.3 -1,-0.1 -2,-0.1 -53,-0.0 -0.811 21.8-170.3 -99.6 114.1 64.5 -3.4 -13.0 79 79 A A + 0 0 88 -2,-0.7 2,-1.8 1,-0.1 -1,-0.1 -0.029 44.6 127.9 -92.6 31.2 64.4 0.4 -13.6 80 80 A R 0 0 132 1,-0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.451 360.0 360.0 -85.3 64.1 63.2 1.1 -10.1 81 81 A S 0 0 177 -2,-1.8 -1,-0.0 0, 0.0 -2,-0.0 -0.873 360.0 360.0-124.7 360.0 65.9 3.7 -9.6