==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 08-SEP-11 3TQ0 . COMPND 2 MOLECULE: DIHYDROOROTATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; . AUTHOR A.T.CORDEIRO,P.R.FELICIANO,M.C.NONATO . 626 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21306.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 437 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 79 12.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 7.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 4 0.6 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 . 33 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 184 29.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 1 0 1 0 0 2 4 2 0 0 4 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 3 9 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 PARALLEL BRIDGES PER LADDER . 2 2 6 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 2 0 0 0 2 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 0 A S 0 0 140 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -43.7 47.1 16.4 -11.5 2 1 A M - 0 0 61 300,-0.0 2,-0.3 2,-0.0 300,-0.2 -0.707 360.0-171.4-116.6 163.3 47.7 12.6 -11.3 3 2 A S - 0 0 45 298,-2.4 300,-0.5 -2,-0.2 12,-0.1 -0.920 23.0-167.5-158.1 130.5 49.8 10.1 -13.3 4 3 A L + 0 0 10 10,-0.4 298,-0.1 -2,-0.3 -1,-0.1 0.253 49.5 140.5 -93.1 9.1 50.1 6.3 -13.3 5 4 A Q - 0 0 92 10,-0.1 298,-0.4 11,-0.1 2,-0.4 -0.197 33.0-167.5 -58.6 141.1 53.3 6.7 -15.4 6 5 A V E -A 13 0A 4 7,-2.3 7,-3.4 9,-0.2 2,-0.5 -0.998 5.1-163.8-129.9 133.0 56.2 4.4 -14.6 7 6 A N E +A 12 0A 98 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.975 33.0 128.7-120.2 115.2 59.6 4.9 -16.0 8 7 A L E > +A 11 0A 14 3,-1.6 3,-1.8 -2,-0.5 -2,-0.1 -0.979 54.9 24.4-160.0 159.5 61.9 1.9 -15.8 9 8 A L T 3 S- 0 0 22 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.871 128.4 -59.8 49.8 46.0 64.3 -0.2 -17.9 10 9 A N T 3 S+ 0 0 168 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.763 118.1 107.9 56.5 26.5 64.8 2.7 -20.3 11 10 A N E < -A 8 0A 49 -3,-1.8 -3,-1.6 84,-0.0 2,-0.5 -0.910 63.8-136.4-130.7 158.1 61.0 2.7 -21.0 12 11 A T E -A 7 0A 83 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.973 18.7-163.3-113.1 131.1 58.0 4.8 -20.3 13 12 A F E -A 6 0A 0 -7,-3.4 -7,-2.3 -2,-0.5 27,-0.1 -0.957 19.3-144.5-114.7 131.7 54.8 3.0 -19.2 14 13 A A S S- 0 0 70 -2,-0.5 -10,-0.4 26,-0.4 -1,-0.1 0.840 88.0 -9.4 -59.6 -35.4 51.5 4.8 -19.3 15 14 A N S S- 0 0 10 2,-0.2 -9,-0.2 -10,-0.1 -1,-0.2 -0.944 73.8-106.5-156.8 167.7 50.6 2.9 -16.2 16 15 A P S S+ 0 0 0 0, 0.0 254,-3.3 0, 0.0 2,-0.2 0.553 80.3 111.9 -81.3 -3.8 52.0 0.0 -14.1 17 16 A F E +b 270 0B 0 252,-0.2 23,-1.9 21,-0.2 24,-1.8 -0.430 31.5 145.0 -81.3 142.5 49.4 -2.5 -15.3 18 17 A M E -b 271 0B 0 252,-1.8 254,-1.9 22,-0.2 24,-0.2 -0.957 50.2 -86.8-154.6 168.3 50.1 -5.4 -17.5 19 18 A N E -b 272 0B 0 22,-0.4 2,-0.3 -2,-0.3 254,-0.2 -0.498 44.4-110.5 -72.0 153.0 48.9 -9.0 -17.8 20 19 A A > - 0 0 5 252,-2.4 3,-2.4 251,-0.1 23,-0.1 -0.669 50.2 -89.9 -72.0 140.2 50.6 -11.7 -15.8 21 20 A A T 3 S+ 0 0 15 -2,-0.3 24,-0.2 1,-0.3 -1,-0.1 -0.214 115.5 26.2 -52.6 142.3 52.6 -13.9 -18.0 22 21 A G T 3 S+ 0 0 21 21,-0.2 2,-0.6 1,-0.2 3,-0.3 0.179 97.0 106.6 87.5 -18.2 50.5 -16.8 -19.3 23 22 A V S < S- 0 0 22 -3,-2.4 20,-0.2 1,-0.2 -1,-0.2 -0.865 100.7 -27.1-101.1 121.3 47.2 -14.9 -19.0 24 23 A M S S+ 0 0 37 -2,-0.6 -1,-0.2 1,-0.1 10,-0.1 0.907 115.8 93.9 47.1 57.7 45.7 -13.7 -22.2 25 24 A C + 0 0 0 -3,-0.3 20,-2.9 8,-0.1 -3,-0.1 0.133 48.6 93.7-163.5 26.7 49.0 -13.6 -24.1 26 25 A T S S+ 0 0 29 18,-0.2 50,-0.4 -4,-0.1 2,-0.2 0.858 80.4 48.8 -93.9 -43.3 49.4 -16.8 -25.9 27 26 A T S > S- 0 0 54 1,-0.1 4,-2.8 48,-0.1 5,-0.2 -0.533 86.4-111.2 -98.5 163.5 48.0 -16.1 -29.3 28 27 A T H > S+ 0 0 54 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.925 121.1 53.3 -51.7 -46.3 48.6 -13.3 -31.8 29 28 A E H > S+ 0 0 162 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.868 110.1 47.2 -61.0 -38.2 45.0 -12.1 -31.1 30 29 A E H > S+ 0 0 61 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.930 113.0 47.6 -69.6 -43.9 45.7 -12.1 -27.3 31 30 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.901 114.0 47.4 -64.7 -41.2 48.9 -10.2 -27.7 32 31 A V H X S+ 0 0 56 -4,-3.1 4,-3.0 -5,-0.2 5,-0.2 0.933 111.8 50.6 -64.7 -44.4 47.3 -7.7 -30.0 33 32 A A H X S+ 0 0 31 -4,-2.5 4,-1.1 -5,-0.2 -2,-0.2 0.895 111.4 48.5 -59.7 -40.8 44.3 -7.4 -27.6 34 33 A M H < S+ 0 0 0 -4,-2.8 5,-0.3 2,-0.2 -1,-0.2 0.902 112.4 48.5 -64.7 -40.6 46.8 -6.8 -24.8 35 34 A T H < S+ 0 0 8 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.914 113.3 47.1 -64.2 -41.9 48.6 -4.2 -26.9 36 35 A E H < S+ 0 0 144 -4,-3.0 -1,-0.2 -5,-0.1 -2,-0.2 0.656 99.5 93.9 -73.9 -17.0 45.3 -2.5 -27.8 37 36 A S S < S- 0 0 22 -4,-1.1 245,-0.1 -5,-0.2 -3,-0.1 -0.146 92.8-105.8 -72.0 171.6 44.2 -2.6 -24.1 38 37 A A S S+ 0 0 29 243,-0.5 -21,-0.2 -24,-0.0 -1,-0.1 0.431 79.1 125.3 -74.5 -2.5 44.7 0.2 -21.6 39 38 A S - 0 0 4 -5,-0.3 -21,-0.2 242,-0.2 -25,-0.2 -0.213 66.1-133.2 -59.4 151.1 47.5 -1.7 -19.9 40 39 A G S S- 0 0 1 -23,-1.9 -26,-0.4 -27,-0.1 2,-0.2 0.762 83.6 -16.4 -74.6 -26.5 50.9 -0.0 -19.5 41 40 A S - 0 0 0 -24,-1.8 -22,-0.4 53,-0.2 2,-0.3 -0.858 61.6-142.0-155.6-168.1 52.6 -3.1 -20.8 42 41 A L E -c 96 0B 0 53,-0.6 55,-2.6 -2,-0.2 2,-0.4 -0.968 5.4-146.7-161.0 161.5 52.2 -6.8 -21.6 43 42 A V E -c 97 0B 0 -2,-0.3 55,-0.2 -20,-0.2 -21,-0.2 -0.994 23.7-123.1-137.1 136.9 54.2 -10.0 -21.4 44 43 A S E -c 98 0B 2 53,-1.9 55,-0.8 -2,-0.4 -18,-0.2 -0.441 45.0 -77.5 -78.7 154.6 53.8 -12.9 -23.8 45 44 A K E - 0 0 16 -20,-2.9 -1,-0.2 -24,-0.2 54,-0.1 -0.215 61.1 -90.9 -47.8 135.6 53.0 -16.4 -22.6 46 45 A S E - 0 0 2 54,-0.1 54,-0.3 -3,-0.1 2,-0.3 -0.328 56.6-148.6 -51.3 124.0 56.0 -18.1 -21.1 47 46 A C E -c 100 0B 0 52,-1.7 54,-3.0 -3,-0.1 4,-0.1 -0.664 19.3-157.0-109.7 156.5 57.6 -19.9 -24.0 48 47 A T - 0 0 4 2,-0.3 30,-2.4 -2,-0.3 54,-0.1 -0.736 45.1 -96.7-115.5 166.4 59.5 -23.1 -24.6 49 48 A P S S+ 0 0 47 0, 0.0 30,-0.7 0, 0.0 2,-0.3 0.888 110.2 28.3 -55.5 -38.5 61.8 -23.5 -27.6 50 49 A A S S- 0 0 67 27,-0.2 27,-0.4 28,-0.1 -2,-0.3 -0.811 104.2 -80.4-118.0 157.3 59.0 -25.4 -29.5 51 50 A L - 0 0 108 25,-0.5 2,-0.4 -2,-0.3 25,-0.2 -0.175 44.0-158.3 -52.4 147.4 55.3 -25.2 -29.3 52 51 A R B -I 75 0C 59 23,-2.6 23,-1.7 21,-0.1 25,-0.1 -1.000 20.3-153.9-132.1 133.0 53.7 -27.1 -26.4 53 52 A E - 0 0 148 -2,-0.4 -1,-0.1 1,-0.2 2,-0.1 0.732 43.6-147.8 -75.3 -20.8 50.1 -28.2 -26.2 54 53 A G - 0 0 24 19,-0.3 18,-0.3 18,-0.2 -1,-0.2 -0.366 36.5 -24.5 84.2-167.9 50.4 -28.1 -22.4 55 54 A N S S- 0 0 11 16,-3.3 4,-0.1 15,-0.2 15,-0.1 -0.311 77.2 -83.5 -80.6 161.5 48.7 -30.3 -19.9 56 55 A P - 0 0 69 0, 0.0 158,-0.3 0, 0.0 -1,-0.1 -0.280 66.4 -76.5 -58.5 148.6 45.4 -32.2 -20.3 57 56 A T S S+ 0 0 94 157,-0.1 2,-0.1 156,-0.1 156,-0.1 -0.606 107.2 56.7 -93.1 155.6 42.2 -30.3 -19.8 58 57 A P + 0 0 58 0, 0.0 156,-3.7 0, 0.0 3,-0.1 0.513 68.2 142.7 -74.4 144.6 40.5 -29.2 -17.7 59 58 A R + 0 0 52 154,-0.2 11,-3.5 1,-0.2 2,-0.4 0.390 57.0 54.1-132.3 -3.3 43.6 -27.3 -16.5 60 59 A Y E +J 69 0D 58 9,-0.3 2,-0.4 152,-0.1 9,-0.2 -1.000 55.7 178.0-133.7 135.1 42.1 -24.1 -15.4 61 60 A Q E -J 68 0D 81 7,-2.7 7,-2.1 -2,-0.4 2,-0.2 -0.946 21.2-142.2-137.6 120.9 39.4 -23.4 -12.9 62 61 A A E -J 67 0D 30 -2,-0.4 5,-0.3 5,-0.2 3,-0.0 -0.536 27.8-168.8 -69.3 143.1 38.1 -20.0 -11.8 63 62 A L E > -J 66 0D 28 3,-3.1 3,-1.5 -2,-0.2 -2,-0.0 -0.909 37.5-105.8-134.0 158.0 37.2 -20.1 -8.2 64 63 A P T 3 S+ 0 0 115 0, 0.0 161,-0.1 0, 0.0 -1,-0.1 0.892 124.0 34.6 -50.1 -41.3 35.3 -17.7 -5.8 65 64 A L T 3 S- 0 0 8 159,-0.1 161,-1.9 160,-0.1 2,-0.4 0.246 134.3 -63.8-101.7 12.4 38.7 -16.7 -4.3 66 65 A G E < -J 63 0D 1 -3,-1.5 -3,-3.1 158,-0.3 2,-0.3 -0.924 68.0 -62.8 154.5-124.8 40.9 -16.9 -7.4 67 66 A S E -JK 62 223D 4 156,-1.8 156,-2.2 -2,-0.4 2,-0.4 -0.984 21.8-148.5-158.9 159.7 41.9 -19.6 -9.7 68 67 A I E +JK 61 222D 0 -7,-2.1 -7,-2.7 -2,-0.3 2,-0.3 -0.997 26.1 170.1-131.1 137.8 43.7 -22.9 -9.9 69 68 A N E -JK 60 221D 23 152,-1.9 152,-2.3 -2,-0.4 -9,-0.3 -0.996 33.1-177.5-143.9 154.0 45.6 -23.9 -13.0 70 69 A S + 0 0 0 -11,-3.5 -15,-0.2 -2,-0.3 -10,-0.1 -0.462 27.3 157.6-136.0 64.8 47.9 -26.5 -14.3 71 70 A M - 0 0 49 -17,-0.1 -16,-3.3 -12,-0.1 -11,-0.1 0.916 39.1-144.9 -58.3 -45.8 48.2 -25.1 -17.8 72 71 A G - 0 0 1 -18,-0.3 -18,-0.2 1,-0.1 -1,-0.1 0.825 56.4 -66.2 85.6 34.7 51.6 -26.8 -18.3 73 72 A L - 0 0 6 1,-0.2 2,-0.4 -19,-0.1 -19,-0.3 0.879 65.4-175.2 54.8 46.9 53.1 -24.1 -20.5 74 73 A P + 0 0 14 0, 0.0 2,-0.3 0, 0.0 -21,-0.2 -0.620 26.3 146.9 -67.5 127.5 50.9 -24.4 -23.5 75 74 A N B -I 52 0C 3 -23,-1.7 -23,-2.6 -2,-0.4 3,-0.1 -0.984 62.6-113.1-160.4 161.7 52.5 -21.9 -25.8 76 75 A N - 0 0 60 -50,-0.4 -25,-0.5 -2,-0.3 4,-0.3 0.458 69.4-103.3 -80.9 -0.8 53.2 -21.3 -29.5 77 76 A G >> - 0 0 2 -27,-0.4 4,-1.4 -31,-0.1 3,-0.6 0.074 35.2 -75.7 93.2 155.0 56.9 -21.8 -29.0 78 77 A F H 3> S+ 0 0 2 -30,-2.4 4,-3.1 1,-0.2 5,-0.3 0.859 124.4 58.8 -56.1 -45.0 59.8 -19.3 -28.8 79 78 A D H 3> S+ 0 0 90 -30,-0.7 4,-2.9 1,-0.2 -1,-0.2 0.893 105.7 52.4 -52.7 -42.9 60.0 -18.5 -32.5 80 79 A F H <> S+ 0 0 51 -3,-0.6 4,-2.3 -4,-0.3 -1,-0.2 0.932 113.9 39.5 -59.6 -49.7 56.4 -17.4 -32.4 81 80 A Y H X S+ 0 0 1 -4,-1.4 4,-2.4 2,-0.2 -1,-0.2 0.847 115.2 53.4 -71.9 -34.6 56.9 -14.9 -29.5 82 81 A L H X S+ 0 0 17 -4,-3.1 4,-2.8 2,-0.2 -2,-0.2 0.935 110.3 47.7 -63.3 -46.1 60.3 -13.8 -30.8 83 82 A A H X>S+ 0 0 39 -4,-2.9 4,-3.2 -5,-0.3 5,-0.9 0.897 109.8 52.3 -62.7 -41.9 58.6 -13.1 -34.2 84 83 A Y H X>S+ 0 0 3 -4,-2.3 5,-3.5 1,-0.2 4,-1.5 0.956 115.2 42.1 -56.6 -49.2 55.8 -11.2 -32.4 85 84 A A H <5S+ 0 0 0 -4,-2.4 -2,-0.2 3,-0.2 -1,-0.2 0.846 121.6 41.1 -63.8 -39.1 58.4 -9.1 -30.6 86 85 A A H <5S+ 0 0 15 -4,-2.8 -2,-0.2 -5,-0.1 -1,-0.2 0.867 134.3 10.1 -78.3 -38.8 60.6 -8.7 -33.7 87 86 A E H <5S+ 0 0 157 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.680 128.7 33.3-120.9 -27.7 58.1 -8.0 -36.4 88 87 A Q T <> - 0 0 80 1,-0.2 3,-1.6 -2,-0.1 4,-1.3 -0.728 22.2-178.6 -84.0 93.6 53.8 -2.0 -31.9 91 90 A Y T 34 S+ 0 0 51 -2,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.681 77.8 72.2 -68.9 -16.9 56.4 -0.7 -29.4 92 91 A G T 34 S+ 0 0 73 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.784 100.7 45.4 -61.5 -29.1 54.9 2.8 -30.2 93 92 A K T <4 S- 0 0 124 -3,-1.6 -2,-0.2 1,-0.3 -1,-0.2 0.931 131.1 -33.9 -82.9 -49.6 51.9 1.6 -28.1 94 93 A K < - 0 0 14 -4,-1.3 -1,-0.3 -81,-0.1 -53,-0.2 -0.974 66.7 -85.7-167.5 158.9 53.7 0.1 -25.1 95 94 A P - 0 0 6 0, 0.0 -53,-0.6 0, 0.0 2,-0.4 -0.290 42.5-136.3 -69.1 158.8 56.8 -1.9 -24.2 96 95 A L E -c 42 0B 1 27,-0.2 29,-2.6 -55,-0.2 2,-0.4 -0.967 11.8-161.1-124.8 134.6 56.7 -5.6 -24.4 97 96 A F E -cd 43 125B 0 -55,-2.6 -53,-1.9 -2,-0.4 2,-0.5 -0.876 9.1-152.9-106.0 142.7 58.0 -8.3 -22.1 98 97 A L E -cd 44 126B 0 27,-2.6 29,-3.0 -2,-0.4 2,-0.4 -0.983 10.9-146.9-115.9 121.5 58.6 -11.7 -23.4 99 98 A S E - d 0 127B 0 -55,-0.8 -52,-1.7 -2,-0.5 2,-0.5 -0.743 14.2-165.6 -89.7 135.1 58.3 -14.5 -20.8 100 99 A M E +cd 47 128B 0 27,-2.3 29,-3.0 -2,-0.4 -52,-0.2 -0.975 17.2 170.9-124.5 130.9 60.6 -17.4 -21.2 101 100 A S - 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