==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 15-DEC-02 1NFQ . COMPND 2 MOLECULE: PUTATIVE OXIDOREDUCTASE RV2002; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR J.K.YANG,M.S.PARK,G.S.WALDO,S.W.SUH,TB STRUCTURAL GENOMICS C . 976 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30258.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 750 76.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 156 16.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 68 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 117 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 332 34.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.5 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 2 2 4 8 0 0 4 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 12 0 4 8 8 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 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 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 S 0 0 133 0, 0.0 28,-0.2 0, 0.0 29,-0.1 0.000 360.0 360.0 360.0 97.3 14.6 38.0 34.1 2 3 A G + 0 0 35 26,-0.2 3,-0.4 29,-0.0 28,-0.2 0.627 360.0 129.6 107.1 21.6 18.0 39.6 34.7 3 4 A R S S+ 0 0 48 1,-0.2 218,-0.4 217,-0.0 27,-0.2 0.637 84.8 32.6 -80.4 -14.5 19.6 38.7 31.4 4 5 A L S > S+ 0 0 2 25,-3.1 3,-2.4 22,-0.1 28,-0.2 0.147 84.6 146.3-124.5 15.1 20.7 42.3 30.8 5 6 A T T 3 S+ 0 0 95 24,-0.5 26,-0.2 -3,-0.4 3,-0.1 -0.328 72.6 20.2 -55.7 124.6 21.2 43.2 34.4 6 7 A G T 3 S+ 0 0 62 24,-1.0 2,-0.3 1,-0.3 -1,-0.3 0.361 99.0 119.7 95.0 -6.4 24.1 45.7 34.6 7 8 A K < - 0 0 26 -3,-2.4 25,-2.5 23,-0.2 2,-0.5 -0.740 49.3-154.9 -96.1 141.8 23.8 46.7 30.9 8 9 A V E -a 32 0A 5 -2,-0.3 74,-2.6 23,-0.2 75,-2.1 -0.968 17.3-167.8-115.6 128.6 23.1 50.2 29.8 9 10 A A E -ab 33 83A 1 23,-3.0 25,-3.3 -2,-0.5 2,-0.5 -0.904 18.4-154.7-123.8 149.5 21.4 50.6 26.4 10 11 A L E -ab 34 84A 0 73,-2.7 75,-2.8 -2,-0.3 2,-0.5 -0.981 16.0-171.9-119.0 122.7 20.7 53.4 24.0 11 12 A V E > -ab 35 85A 0 23,-2.3 25,-2.4 -2,-0.5 3,-0.6 -0.970 10.4-150.4-121.1 122.4 17.8 52.9 21.6 12 13 A S E 3 S+a 36 0A 2 73,-2.0 75,-0.4 -2,-0.5 25,-0.2 -0.671 82.3 17.3 -89.2 145.5 17.0 55.3 18.7 13 14 A G T 3 S+ 0 0 11 23,-1.3 3,-0.5 -2,-0.3 6,-0.4 0.883 81.1 144.6 63.4 40.0 13.4 55.8 17.6 14 15 A G < + 0 0 0 22,-1.9 23,-0.2 -3,-0.6 9,-0.1 0.292 37.7 91.7 -94.5 11.3 12.2 54.3 20.8 15 16 A A S S- 0 0 7 21,-0.3 2,-0.3 1,-0.1 -1,-0.2 0.727 99.7 -7.5 -77.3 -22.3 9.0 56.4 21.3 16 17 A R S >> S+ 0 0 128 -3,-0.5 4,-1.2 171,-0.0 3,-0.8 -0.938 105.2 24.9-158.4-179.7 6.7 53.9 19.5 17 18 A G H 3> S- 0 0 25 -2,-0.3 4,-1.9 1,-0.2 3,-0.2 -0.185 120.4 -15.8 57.6-144.6 6.5 50.8 17.4 18 19 A M H 3> S+ 0 0 32 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.860 135.8 60.8 -60.4 -37.6 9.3 48.2 17.6 19 20 A G H <> S+ 0 0 0 -3,-0.8 4,-2.1 -6,-0.4 -5,-0.2 0.927 105.6 46.5 -56.0 -47.3 11.6 50.7 19.3 20 21 A A H X S+ 0 0 13 -4,-1.2 4,-2.4 -7,-0.3 -1,-0.2 0.921 111.5 52.6 -61.7 -43.7 9.2 51.1 22.2 21 22 A S H X S+ 0 0 23 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.885 107.8 51.4 -59.8 -39.4 8.9 47.4 22.4 22 23 A H H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.912 108.4 51.4 -65.0 -41.9 12.6 47.0 22.6 23 24 A V H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.951 113.2 44.5 -59.0 -51.1 12.9 49.5 25.4 24 25 A R H X S+ 0 0 91 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.904 113.6 50.3 -61.0 -43.6 10.2 47.6 27.5 25 26 A A H X S+ 0 0 20 -4,-2.5 4,-0.6 1,-0.2 -1,-0.2 0.895 112.1 46.8 -64.0 -40.7 11.7 44.2 26.7 26 27 A M H <>S+ 0 0 1 -4,-2.5 5,-2.4 2,-0.2 3,-0.3 0.853 110.9 51.2 -71.6 -33.8 15.2 45.3 27.8 27 28 A V H ><5S+ 0 0 33 -4,-2.1 3,-2.1 1,-0.2 -2,-0.2 0.915 105.6 56.3 -67.6 -41.5 14.0 47.0 31.0 28 29 A A H 3<5S+ 0 0 73 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.719 105.3 53.8 -62.1 -20.8 12.1 43.8 31.9 29 30 A E T 3<5S- 0 0 34 -4,-0.6 -25,-3.1 -3,-0.3 -24,-0.5 0.234 129.2 -94.2 -98.6 12.4 15.5 41.9 31.6 30 31 A G T < 5S+ 0 0 30 -3,-2.1 -24,-1.0 1,-0.3 -23,-0.2 0.560 78.4 136.2 92.0 9.8 17.2 44.3 34.0 31 32 A A < - 0 0 3 -5,-2.4 2,-0.5 -26,-0.2 -1,-0.3 -0.547 52.1-129.3 -92.0 156.9 18.8 46.8 31.7 32 33 A K E -a 8 0A 90 -25,-2.5 -23,-3.0 -28,-0.2 2,-0.4 -0.902 33.1-158.3-100.4 129.1 18.9 50.6 32.1 33 34 A V E -ac 9 54A 0 20,-2.9 22,-2.2 -2,-0.5 2,-0.6 -0.938 23.6-170.4-123.5 132.3 17.7 52.3 28.9 34 35 A V E -ac 10 55A 0 -25,-3.3 -23,-2.3 -2,-0.4 2,-0.4 -0.970 22.3-175.2-109.8 118.5 18.1 55.7 27.4 35 36 A F E -ac 11 56A 0 20,-2.3 22,-1.8 -2,-0.6 2,-0.3 -0.958 4.8-167.5-121.7 139.9 15.8 56.0 24.4 36 37 A G E +ac 12 57A 0 -25,-2.4 -22,-1.9 -2,-0.4 -23,-1.3 -0.854 17.5 141.7-123.1 159.7 15.6 58.9 22.0 37 38 A D E - c 0 58A 21 20,-1.1 22,-3.2 -2,-0.3 3,-0.1 -0.915 53.3-109.1-170.2-171.5 13.1 60.0 19.3 38 39 A I S S+ 0 0 86 -2,-0.3 2,-1.1 20,-0.2 3,-0.2 0.351 96.2 86.5-117.0 -1.9 11.5 63.1 17.8 39 40 A L > + 0 0 43 1,-0.2 4,-2.4 2,-0.1 5,-0.1 -0.667 55.5 172.2 -98.9 75.4 8.1 62.4 19.2 40 41 A D H > + 0 0 43 -2,-1.1 4,-2.8 1,-0.2 5,-0.3 0.808 69.1 57.1 -55.6 -38.7 8.7 64.1 22.6 41 42 A E H > S+ 0 0 120 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.979 114.4 37.5 -59.3 -56.8 5.1 63.8 23.8 42 43 A E H > S+ 0 0 83 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.873 116.1 55.7 -62.2 -38.5 4.9 60.1 23.5 43 44 A G H X S+ 0 0 0 -4,-2.4 4,-1.3 1,-0.2 -2,-0.2 0.942 110.3 41.9 -60.6 -50.9 8.5 59.7 24.6 44 45 A K H X S+ 0 0 129 -4,-2.8 4,-1.0 1,-0.2 -1,-0.2 0.835 109.9 62.3 -66.4 -31.0 8.1 61.6 27.9 45 46 A A H >X S+ 0 0 62 -4,-1.9 4,-0.9 -5,-0.3 3,-0.9 0.970 111.1 34.1 -59.3 -56.7 4.8 59.7 28.4 46 47 A M H 3X S+ 0 0 11 -4,-2.1 4,-0.8 1,-0.2 -1,-0.2 0.670 107.2 68.3 -76.3 -14.0 6.3 56.2 28.5 47 48 A A H 3< S+ 0 0 20 -4,-1.3 4,-0.3 -5,-0.2 7,-0.3 0.790 99.9 55.3 -70.4 -22.8 9.5 57.5 30.2 48 49 A A H X< S+ 0 0 75 -4,-1.0 3,-0.7 -3,-0.9 -2,-0.2 0.887 103.3 49.7 -75.4 -43.1 7.0 58.1 33.1 49 50 A E H 3< S+ 0 0 126 -4,-0.9 -1,-0.2 1,-0.2 -2,-0.2 0.626 110.2 51.3 -75.0 -12.3 5.7 54.6 33.3 50 51 A L T >< S- 0 0 28 -4,-0.8 3,-1.2 1,-0.2 -1,-0.2 0.415 90.2-166.6 -97.6 -13.2 9.2 52.9 33.4 51 52 A A T < - 0 0 60 -3,-0.7 3,-0.4 -4,-0.3 -1,-0.2 -0.277 57.8 -7.3 68.0-121.7 10.4 55.1 36.1 52 53 A D T 3 S+ 0 0 126 -2,-0.2 -1,-0.2 1,-0.2 3,-0.1 0.227 121.7 71.7-100.0 21.6 14.1 55.3 36.9 53 54 A A S < S+ 0 0 19 -3,-1.2 -20,-2.9 1,-0.2 2,-0.4 0.669 100.0 47.2-101.1 -23.2 15.1 52.5 34.6 54 55 A A E -c 33 0A 3 -3,-0.4 2,-0.4 -7,-0.3 -20,-0.2 -0.963 60.0-168.9-127.7 135.6 14.5 54.6 31.5 55 56 A R E -c 34 0A 87 -22,-2.2 -20,-2.3 -2,-0.4 2,-0.4 -0.991 14.2-148.5-124.5 131.4 15.4 58.1 30.5 56 57 A Y E +c 35 0A 33 -2,-0.4 2,-0.3 -22,-0.2 -20,-0.2 -0.800 18.4 176.7-100.2 142.4 13.9 59.8 27.4 57 58 A V E -c 36 0A 23 -22,-1.8 -20,-1.1 -2,-0.4 2,-0.5 -0.985 36.9-107.7-141.4 149.1 15.9 62.3 25.4 58 59 A H E +c 37 0A 89 -2,-0.3 2,-0.3 -22,-0.2 -20,-0.2 -0.672 46.8 174.1 -76.9 128.0 15.1 64.2 22.2 59 60 A L - 0 0 3 -22,-3.2 2,-0.8 -2,-0.5 -46,-0.3 -0.877 26.1-172.7-146.1 111.5 17.2 62.7 19.4 60 61 A D > - 0 0 37 -2,-0.3 3,-2.8 3,-0.2 6,-0.2 -0.903 23.4-147.1 -98.3 107.5 17.1 63.4 15.7 61 62 A V T 3 S+ 0 0 11 -2,-0.8 56,-0.2 1,-0.3 -1,-0.1 0.577 93.7 63.8 -54.1 -11.3 19.5 60.7 14.4 62 63 A T T 3 S+ 0 0 25 1,-0.1 -1,-0.3 55,-0.1 48,-0.0 0.520 88.7 78.9 -90.8 -5.4 20.6 63.0 11.6 63 64 A Q X> - 0 0 93 -3,-2.8 4,-1.5 1,-0.1 3,-0.9 -0.865 62.2-163.6-107.9 103.7 22.1 65.5 14.1 64 65 A P H 3> S+ 0 0 61 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.825 89.5 59.5 -53.6 -32.6 25.5 64.4 15.5 65 66 A A H 3> S+ 0 0 74 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.885 104.6 49.5 -64.6 -38.3 25.3 66.9 18.4 66 67 A Q H <> S+ 0 0 49 -3,-0.9 4,-2.3 -6,-0.2 -1,-0.2 0.847 106.6 55.6 -69.8 -33.3 22.1 65.2 19.6 67 68 A W H X S+ 0 0 1 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.934 107.5 49.9 -63.4 -44.1 23.7 61.8 19.5 68 69 A K H X S+ 0 0 125 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.899 109.7 50.5 -60.7 -41.4 26.5 63.1 21.7 69 70 A A H X S+ 0 0 51 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.900 109.8 51.1 -63.3 -40.6 23.9 64.5 24.2 70 71 A A H X S+ 0 0 1 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.912 112.0 46.5 -63.6 -43.1 22.2 61.1 24.2 71 72 A V H X S+ 0 0 9 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.919 110.5 51.9 -65.9 -43.6 25.4 59.3 24.9 72 73 A D H X S+ 0 0 70 -4,-2.7 4,-2.8 1,-0.2 5,-0.4 0.885 107.8 53.9 -60.1 -38.8 26.4 61.7 27.7 73 74 A T H X S+ 0 0 42 -4,-2.1 4,-2.7 2,-0.2 5,-0.4 0.944 109.9 46.5 -60.3 -48.7 23.0 61.2 29.3 74 75 A A H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 6,-0.8 0.940 115.2 45.8 -59.1 -50.6 23.5 57.4 29.4 75 76 A V H X S+ 0 0 50 -4,-2.6 4,-1.5 4,-0.2 -2,-0.2 0.912 119.5 37.8 -62.3 -47.1 27.0 57.6 30.8 76 77 A T H < S+ 0 0 120 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.895 122.1 42.9 -75.7 -37.7 26.4 60.2 33.5 77 78 A A H < S+ 0 0 41 -4,-2.7 -2,-0.2 -5,-0.4 -3,-0.2 0.864 133.7 16.7 -75.8 -35.5 22.9 58.9 34.5 78 79 A F H < S- 0 0 43 -4,-2.5 -3,-0.2 -5,-0.4 -2,-0.2 0.430 102.8-110.4-119.4 -1.3 23.7 55.2 34.4 79 80 A G S < S- 0 0 66 -4,-1.5 2,-0.3 -5,-0.4 -4,-0.2 0.354 80.4 -4.5 92.3 -7.8 27.5 54.9 34.5 80 81 A G - 0 0 12 -6,-0.8 2,-0.3 -9,-0.1 -2,-0.2 -0.992 62.8-105.8 173.0-174.1 28.2 53.7 31.0 81 82 A L + 0 0 1 -2,-0.3 48,-0.2 44,-0.2 -72,-0.2 -0.939 33.5 154.5-147.1 119.6 27.0 52.4 27.6 82 83 A H + 0 0 37 -74,-2.6 51,-2.6 -2,-0.3 2,-0.4 0.592 63.7 47.4-118.6 -21.6 27.1 48.8 26.5 83 84 A V E -bd 9 133A 2 -75,-2.1 -73,-2.7 49,-0.2 2,-0.4 -0.985 51.3-175.2-133.4 137.0 24.3 48.5 23.9 84 85 A L E -bd 10 134A 0 49,-2.2 51,-3.3 -2,-0.4 2,-0.6 -0.995 5.0-168.2-127.2 126.7 23.2 50.5 21.0 85 86 A V E -bd 11 135A 0 -75,-2.8 -73,-2.0 -2,-0.4 2,-2.0 -0.898 9.1-157.9-117.1 99.8 20.1 49.6 19.0 86 87 A N E + d 0 136A 5 49,-2.1 51,-2.0 -2,-0.6 -75,-0.1 -0.559 41.7 139.4 -76.2 82.7 19.9 51.6 15.8 87 88 A N + 0 0 25 -2,-2.0 -1,-0.2 -75,-0.4 -74,-0.2 0.744 25.2 108.9-100.5 -27.8 16.2 51.3 15.3 88 89 A A + 0 0 20 -3,-0.3 2,-0.3 -52,-0.1 -75,-0.1 -0.207 43.1 134.2 -54.7 136.9 15.1 54.8 14.1 89 90 A G - 0 0 37 -76,-0.1 2,-0.3 25,-0.0 18,-0.1 -0.973 38.0-137.6-174.7 163.1 14.0 54.8 10.4 90 91 A I - 0 0 56 -2,-0.3 2,-0.4 17,-0.2 21,-0.1 -0.860 9.9-142.0-129.5 166.7 11.4 56.0 7.9 91 92 A L + 0 0 53 -2,-0.3 2,-0.3 2,-0.0 -2,-0.0 -0.991 23.7 161.1-133.8 125.2 9.6 54.5 5.0 92 93 A N - 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