==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 27-JAN-09 2ZYL . COMPND 2 MOLECULE: POSSIBLE OXIDOREDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR I.D'ANGELO,J.CAPYK,N.STRYNADKA,L.ELTIS . 359 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18409.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 247 68.8 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 . 115 32.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.7 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 . 34 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 48 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 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 . 3 2 2 2 2 1 0 1 2 3 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 2 0 0 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 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 14 A D 0 0 198 0, 0.0 2,-0.2 0, 0.0 299,-0.1 0.000 360.0 360.0 360.0-177.7 42.5 -41.1 2.3 2 15 A A - 0 0 30 297,-0.3 297,-0.3 1,-0.1 0, 0.0 -0.839 360.0 -2.8 -87.6 109.8 39.7 -39.5 3.3 3 16 A G - 0 0 13 -2,-0.2 2,-0.2 297,-0.1 -1,-0.1 0.854 55.1-120.6 105.0 114.5 40.6 -36.0 1.9 4 17 A A - 0 0 84 1,-0.1 3,-0.1 -3,-0.1 -1,-0.0 -0.475 50.5-107.0 -63.2 128.9 43.1 -33.8 -0.1 5 18 A L - 0 0 90 -2,-0.2 -1,-0.1 1,-0.1 247,-0.1 -0.241 34.7 -99.4 -55.9 141.5 44.1 -30.8 2.1 6 19 A P - 0 0 20 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.244 23.0-146.4 -54.3 147.7 42.8 -27.3 1.3 7 20 A T S S+ 0 0 141 316,-0.1 2,-0.3 -3,-0.1 -2,-0.1 0.585 81.8 29.5 -93.1 -5.3 45.5 -25.3 -0.7 8 21 A R S S- 0 0 44 315,-0.0 2,-0.3 243,-0.0 3,-0.1 -0.847 86.7-108.0-134.4 169.9 44.3 -21.9 1.0 9 22 A Y - 0 0 40 -2,-0.3 110,-0.4 1,-0.1 242,-0.0 -0.696 55.9 -83.3 -96.7 157.1 42.8 -20.9 4.3 10 23 A A - 0 0 3 -2,-0.3 2,-0.7 1,-0.1 313,-0.2 -0.193 37.5-115.0 -63.0 145.7 39.1 -19.9 4.1 11 24 A R S S+ 0 0 22 311,-2.6 2,-0.3 313,-0.1 107,-0.2 -0.739 72.7 66.6 -79.5 119.0 38.0 -16.4 3.1 12 25 A G E S-A 117 0A 4 105,-2.1 105,-1.8 -2,-0.7 2,-0.3 -0.956 83.4 -44.1 167.9-168.1 36.2 -14.8 6.1 13 26 A W E -A 116 0A 14 -2,-0.3 2,-0.4 103,-0.2 210,-0.4 -0.623 45.6-167.0 -84.2 133.6 36.2 -13.4 9.6 14 27 A H E -A 115 0A 3 101,-3.3 101,-2.9 -2,-0.3 2,-0.4 -0.978 16.8-130.7-127.2 135.9 38.0 -15.3 12.2 15 28 A C E -A 114 0A 0 -2,-0.4 99,-0.3 231,-0.4 3,-0.1 -0.662 16.8-174.0 -90.3 136.5 37.7 -14.7 15.9 16 29 A L E - 0 0 0 97,-3.7 2,-0.3 1,-0.4 98,-0.2 0.589 52.4 -94.9-107.5 -11.9 40.9 -14.4 17.9 17 30 A G E S-A 113 0A 0 96,-0.9 96,-3.3 240,-0.0 2,-0.5 -0.913 72.6 -7.5 137.8-158.8 39.3 -14.2 21.2 18 31 A V E > -A 112 0A 12 -2,-0.3 3,-1.9 94,-0.3 4,-0.4 -0.597 56.5-139.3 -74.8 119.0 38.0 -11.7 23.7 19 32 A A G > S+ 0 0 8 92,-1.6 3,-2.2 -2,-0.5 93,-0.1 0.867 99.1 61.7 -45.0 -44.9 39.1 -8.2 22.7 20 33 A K G > S+ 0 0 151 91,-0.5 3,-0.6 1,-0.3 -1,-0.3 0.667 95.7 61.3 -61.5 -18.2 40.0 -7.1 26.3 21 34 A D G < S+ 0 0 70 -3,-1.9 -1,-0.3 1,-0.2 3,-0.2 0.628 100.4 54.2 -83.2 -11.2 42.7 -9.8 26.4 22 35 A Y G < S+ 0 0 19 -3,-2.2 19,-0.2 -4,-0.4 -1,-0.2 0.230 96.8 72.6-101.2 17.2 44.5 -8.1 23.5 23 36 A L < + 0 0 78 -3,-0.6 -1,-0.2 17,-0.1 2,-0.2 -0.306 49.8 120.5-126.2 43.5 44.7 -4.8 25.3 24 37 A E S S- 0 0 113 2,-0.4 -1,-0.1 -3,-0.2 -4,-0.0 -0.256 93.2 -97.6-131.9 56.9 47.2 -4.9 28.1 25 38 A G S S+ 0 0 69 1,-0.2 41,-0.4 -2,-0.2 -2,-0.1 -0.297 98.1 80.6-107.3 62.6 48.9 -2.6 26.8 26 39 A K S S- 0 0 122 39,-0.1 15,-0.4 1,-0.1 -2,-0.4 -0.539 82.7 -86.9-117.4 169.7 51.6 -4.7 24.9 27 40 A P - 0 0 11 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.641 37.3-142.6 -82.0 157.5 51.6 -6.5 21.6 28 41 A H E -C 39 0B 33 11,-3.1 11,-2.9 -2,-0.3 2,-0.5 -0.956 5.3-136.6-119.2 136.3 50.4 -10.1 21.4 29 42 A G E +C 38 0B 42 -2,-0.4 2,-0.4 9,-0.2 9,-0.2 -0.796 24.5 177.7 -83.5 122.7 51.8 -13.0 19.2 30 43 A V E -C 37 0B 9 7,-2.3 7,-2.6 -2,-0.5 2,-0.6 -0.965 20.9-148.7-125.7 125.4 49.4 -15.2 17.4 31 44 A E E +C 36 0B 118 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.789 42.4 137.6 -82.7 126.1 50.2 -18.1 15.0 32 45 A A E > +C 35 0B 0 3,-1.8 3,-2.3 -2,-0.6 217,-0.3 -0.968 51.4 22.5-167.0 147.7 47.4 -18.3 12.5 33 46 A F T 3 S- 0 0 13 215,-2.5 217,-0.2 -2,-0.3 216,-0.2 0.790 128.5 -59.3 56.7 38.1 47.0 -18.9 8.7 34 47 A G T 3 S+ 0 0 50 215,-2.8 -1,-0.3 1,-0.3 2,-0.2 0.579 123.7 76.2 63.7 9.4 50.4 -20.6 8.4 35 48 A T E < S-C 32 0B 52 -3,-2.3 -3,-1.8 214,-0.2 2,-0.5 -0.692 83.2 -99.0-127.4-169.8 52.2 -17.4 9.8 36 49 A K E -C 31 0B 31 -5,-0.2 16,-2.6 -2,-0.2 17,-0.4 -0.960 36.5-162.6-113.3 137.2 52.9 -15.4 12.8 37 50 A L E -CD 30 51B 0 -7,-2.6 -7,-2.3 -2,-0.5 2,-0.5 -0.816 12.1-144.2-119.8 148.9 50.7 -12.4 13.6 38 51 A V E -CD 29 50B 0 12,-2.5 12,-2.3 -2,-0.3 2,-0.4 -0.982 15.1-167.7-113.4 131.6 51.2 -9.4 15.8 39 52 A V E +CD 28 49B 0 -11,-2.9 -11,-3.1 -2,-0.5 2,-0.3 -0.951 19.3 151.7-114.7 133.1 48.1 -8.0 17.6 40 53 A F E - D 0 48B 0 8,-2.0 8,-2.8 -2,-0.4 2,-0.4 -0.996 33.8-120.9-158.0 153.3 48.2 -4.6 19.3 41 54 A A E - D 0 47B 15 -15,-0.4 6,-0.2 -2,-0.3 -16,-0.1 -0.825 22.9-121.7-102.0 139.7 46.1 -1.7 20.3 42 55 A D > - 0 0 25 4,-3.2 3,-0.8 -2,-0.4 27,-0.2 0.194 34.7-101.4 -33.2 169.0 46.3 2.0 19.5 43 56 A S T 3 S+ 0 0 78 1,-0.2 26,-0.1 2,-0.1 -1,-0.1 0.706 129.9 56.3 -79.2 -23.4 46.5 4.9 21.8 44 57 A H T 3 S- 0 0 136 2,-0.1 -1,-0.2 25,-0.0 3,-0.1 0.298 124.6-109.0 -76.6 8.2 42.8 5.2 21.0 45 58 A G S < S+ 0 0 39 -3,-0.8 2,-0.3 1,-0.2 -2,-0.1 0.521 72.4 144.6 65.3 8.1 42.4 1.6 22.3 46 59 A D - 0 0 97 1,-0.1 -4,-3.2 -5,-0.0 2,-0.3 -0.655 46.8-125.8 -80.8 135.0 41.7 0.3 18.6 47 60 A L E -D 41 0B 9 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.553 27.8-177.3 -93.1 136.8 43.1 -3.1 17.8 48 61 A K E -D 40 0B 58 -8,-2.8 -8,-2.0 -2,-0.3 2,-0.4 -0.900 11.2-155.2-131.4 156.3 45.4 -3.8 14.8 49 62 A V E +DE 39 104B 0 55,-0.7 55,-2.6 33,-0.5 2,-0.3 -0.996 17.4 166.9-138.5 138.5 46.9 -6.9 13.3 50 63 A L E -DE 38 103B 0 -12,-2.3 -12,-2.5 -2,-0.4 53,-0.2 -0.936 49.7 -78.1-133.3 159.7 50.0 -7.2 11.2 51 64 A D E -D 37 0B 14 51,-2.6 -14,-0.3 -2,-0.3 10,-0.1 -0.452 48.6-133.3 -44.8 137.6 52.4 -9.8 9.9 52 65 A G S S+ 0 0 1 -16,-2.6 9,-3.2 -22,-0.1 10,-0.5 0.710 78.0 82.0 -79.2 -25.0 54.5 -10.5 13.0 53 66 A Y B S-F 60 0C 109 -17,-0.4 2,-0.2 7,-0.2 7,-0.2 -0.741 83.5-116.6 -90.9 118.5 58.0 -10.4 11.4 54 67 A C > - 0 0 6 5,-4.0 4,-2.6 -2,-0.5 5,-0.1 -0.415 11.9-140.4 -53.8 123.3 59.6 -7.1 10.9 55 68 A R T 4 S+ 0 0 136 -2,-0.2 -1,-0.1 2,-0.2 45,-0.0 0.535 94.0 67.2 -59.5 -7.8 60.3 -6.2 7.2 56 69 A H T 4 S- 0 0 52 3,-0.1 -1,-0.1 1,-0.0 -3,-0.0 0.965 133.3 -31.2 -78.0 -71.7 63.7 -4.7 8.1 57 70 A M T 4 S- 0 0 134 2,-0.0 -2,-0.2 0, 0.0 -3,-0.1 -0.070 96.3 -86.2-141.9 23.2 65.7 -7.8 9.3 58 71 A G < + 0 0 39 -4,-2.6 -3,-0.1 1,-0.2 3,-0.0 0.508 61.6 163.6 94.0 3.9 63.1 -10.1 10.8 59 72 A G - 0 0 13 -6,-0.1 -5,-4.0 1,-0.1 2,-0.9 -0.177 47.3-108.3 -53.1 149.7 62.6 -9.2 14.4 60 73 A D B > -F 53 0C 30 -7,-0.2 3,-1.8 1,-0.2 -7,-0.2 -0.782 25.3-161.4 -89.7 106.7 59.4 -10.5 16.0 61 74 A L G > S+ 0 0 1 -9,-3.2 3,-2.4 -2,-0.9 -1,-0.2 0.819 88.5 66.2 -61.2 -34.0 57.1 -7.5 16.5 62 75 A S G 3 S+ 0 0 14 -10,-0.5 -1,-0.3 1,-0.3 -33,-0.2 0.745 98.2 56.3 -60.1 -19.2 55.0 -9.4 19.1 63 76 A E G < S+ 0 0 135 -3,-1.8 -1,-0.3 -35,-0.1 -2,-0.2 0.341 102.5 73.9 -91.4 7.9 58.2 -9.3 21.2 64 77 A G S < S- 0 0 12 -3,-2.4 2,-0.3 1,-0.1 9,-0.2 0.032 81.1 -96.2-104.6-146.1 58.3 -5.5 21.0 65 78 A T E -G 72 0D 65 7,-2.0 7,-3.5 -39,-0.1 2,-0.6 -0.899 19.9-115.0-139.0 155.4 56.5 -2.7 22.5 66 79 A V E -G 71 0D 38 -41,-0.4 2,-0.5 -2,-0.3 5,-0.2 -0.866 30.3-179.8 -92.3 124.4 53.5 -0.3 21.7 67 80 A K E > -G 70 0D 70 3,-2.5 3,-1.4 -2,-0.6 2,-0.4 -0.934 62.7 -51.4-123.8 102.2 54.7 3.4 21.4 68 81 A G T 3 S- 0 0 50 -2,-0.5 -2,-0.0 1,-0.2 0, 0.0 -0.540 122.4 -17.7 66.1-121.9 51.8 5.7 20.6 69 82 A D T 3 S+ 0 0 60 -2,-0.4 13,-0.6 -27,-0.2 2,-0.3 0.348 126.5 70.5 -96.1 4.0 49.9 4.3 17.6 70 83 A E E < S-GH 67 81D 39 -3,-1.4 -3,-2.5 11,-0.2 2,-0.4 -0.843 76.2-123.6-123.0 151.4 52.7 2.0 16.4 71 84 A V E -GH 66 80D 0 9,-2.2 9,-2.4 -2,-0.3 2,-0.5 -0.839 28.9-141.2 -90.6 135.3 54.3 -1.2 17.5 72 85 A A E -GH 65 79D 0 -7,-3.5 -7,-2.0 -2,-0.4 7,-0.2 -0.902 18.7-120.8 -97.6 126.6 58.1 -0.8 17.9 73 86 A C > - 0 0 3 5,-2.0 4,-1.7 -2,-0.5 -12,-0.1 -0.439 14.7-131.7 -66.9 138.0 60.2 -3.7 16.8 74 87 A P T 4 S+ 0 0 66 0, 0.0 -1,-0.1 0, 0.0 -13,-0.1 0.647 98.3 58.0 -61.3 -12.9 62.4 -5.1 19.6 75 88 A F T 4 S- 0 0 127 1,-0.1 -3,-0.0 3,-0.1 -14,-0.0 0.974 131.9 -10.6 -91.7 -51.2 65.4 -5.2 17.3 76 89 A H T 4 S- 0 0 60 2,-0.1 15,-0.3 14,-0.0 -1,-0.1 0.209 90.5-112.5-136.2 14.1 66.0 -1.7 16.1 77 90 A D < + 0 0 46 -4,-1.7 11,-0.0 1,-0.2 -13,-0.0 0.644 51.7 166.2 68.6 14.7 62.8 0.1 17.2 78 91 A W - 0 0 34 11,-0.1 -5,-2.0 -6,-0.1 2,-0.5 -0.310 33.9-126.0 -58.1 160.0 61.3 0.8 13.7 79 92 A R E -HI 72 88D 41 9,-2.0 8,-3.3 -7,-0.2 9,-1.1 -0.958 22.8-166.8-128.2 126.7 57.6 1.8 14.1 80 93 A W E -HI 71 86D 6 -9,-2.4 -9,-2.2 -2,-0.5 6,-0.2 -0.915 11.7-142.4-120.2 123.5 54.7 0.1 12.3 81 94 A G E > -H 70 0D 1 4,-2.7 3,-3.1 -2,-0.5 -11,-0.2 -0.387 31.2-104.3 -79.9 164.8 51.3 1.5 12.1 82 95 A G T 3 S+ 0 0 15 -13,-0.6 -33,-0.5 1,-0.3 22,-0.2 0.665 123.7 55.8 -65.3 -16.2 48.1 -0.5 12.3 83 96 A D T 3 S- 0 0 56 2,-0.1 -1,-0.3 20,-0.1 20,-0.3 0.284 123.2-105.8 -90.4 6.3 47.7 -0.1 8.6 84 97 A G S < S+ 0 0 0 -3,-3.1 17,-2.3 1,-0.3 -2,-0.1 0.348 71.6 143.7 88.9 -8.5 51.2 -1.6 8.0 85 98 A R B -J 100 0E 111 15,-0.2 -4,-2.7 -5,-0.1 2,-0.7 -0.408 56.9-124.6 -69.5 133.6 53.0 1.7 7.2 86 99 A C E -I 80 0D 12 13,-2.6 13,-0.3 -6,-0.2 -6,-0.2 -0.801 34.8-178.9 -69.3 113.6 56.5 2.1 8.4 87 100 A K E - 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0 0 5 -17,-2.3 2,-0.5 -2,-0.3 -47,-0.1 -0.469 52.1 -72.2-100.7 177.5 54.1 -4.6 5.8 102 115 A R - 0 0 112 -2,-0.2 -51,-2.6 -17,-0.0 2,-0.3 -0.668 48.3-164.9 -76.7 126.1 50.9 -6.6 5.5 103 116 A S E -E 50 0B 37 -2,-0.5 2,-0.4 -20,-0.3 -53,-0.2 -0.841 10.0-139.4-111.2 151.8 48.1 -5.4 7.7 104 117 A W E -E 49 0B 22 -55,-2.6 -55,-0.7 -2,-0.3 2,-0.2 -0.918 21.4-115.2-113.4 130.5 45.0 -7.4 8.5 105 118 A T - 0 0 70 -2,-0.4 11,-2.4 11,-0.3 2,-0.2 -0.469 38.1-161.6 -64.7 137.9 41.5 -5.9 8.7 106 119 A T E -B 115 0A 39 9,-0.2 2,-0.3 -2,-0.2 9,-0.2 -0.739 13.7-169.3-124.2 154.8 40.2 -6.1 12.2 107 120 A D E -B 114 0A 21 7,-1.8 7,-3.0 -2,-0.2 2,-0.6 -0.955 12.4-154.3-149.1 130.3 36.6 -5.9 13.8 108 121 A V E +B 113 0A 65 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.980 29.4 164.3-105.6 120.5 35.6 -5.7 17.5 109 122 A R E > -B 112 0A 45 3,-2.3 3,-1.5 -2,-0.6 -90,-0.1 -0.973 65.2 -8.1-143.4 120.6 32.1 -7.1 17.8 110 123 A S T 3 S- 0 0 10 -2,-0.4 3,-0.1 1,-0.3 -1,-0.0 0.777 127.7 -58.6 63.7 26.1 30.3 -8.2 21.0 111 124 A G T 3 S+ 0 0 37 1,-0.3 -92,-1.6 -93,-0.1 -91,-0.5 0.617 114.9 116.6 79.5 13.1 33.6 -7.7 22.9 112 125 A L E < -AB 18 109A 0 -3,-1.5 -3,-2.3 -94,-0.3 2,-0.5 -0.913 63.5-126.9-115.7 144.4 35.3 -10.2 20.6 113 126 A L E -AB 17 108A 0 -96,-3.3 -97,-3.7 -2,-0.4 -96,-0.9 -0.812 26.8-173.2 -95.9 125.3 38.3 -9.6 18.2 114 127 A F E -AB 15 107A 1 -7,-3.0 -7,-1.8 -2,-0.5 2,-0.4 -0.890 8.5-161.7-114.1 141.8 38.0 -10.7 14.6 115 128 A V E -AB 14 106A 0 -101,-2.9 -101,-3.3 -2,-0.3 2,-0.4 -0.941 18.4-128.9-117.7 147.9 40.5 -10.7 11.8 116 129 A W E -A 13 0A 16 -11,-2.4 2,-0.4 -2,-0.4 -11,-0.3 -0.784 22.3-171.2 -95.1 136.8 39.7 -10.8 8.1 117 130 A H E +A 12 0A 19 -105,-1.8 -105,-2.1 -2,-0.4 2,-0.3 -0.998 12.9 161.1-131.4 130.7 41.4 -13.4 5.8 118 131 A D > - 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